 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 16 2026 17:25:11) complex           
 executed on         ExampleCPU date 2026.10.10  10:40:25
 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 2.76   4 2.76   5 2.76   4 2.76   5 2.76   3 2.76   5 2.76   5 2.76
                             3 2.76   4 2.76   4 2.76   3 2.76   2 3.38   2 3.38   2 3.38   2 3.38
   2  0.500  0.500  0.500-   3 1.95   4 1.95   5 1.95   3 1.95   4 1.95   5 1.95   1 3.38   1 3.38
                             1 3.38   1 3.38   1 3.38   1 3.38   1 3.38   1 3.38
   3  0.500  0.500  0.000-   2 1.95   2 1.95   1 2.76   1 2.76   1 2.76   1 2.76
   4  0.500  0.000  0.500-   2 1.95   2 1.95   1 2.76   1 2.76   1 2.76   1 2.76
   5  0.000  0.500  0.500-   2 1.95   2 1.95   1 2.76   1 2.76   1 2.76   1 2.76

  LATTYP: Found a simple cubic cell.
 ALAT       =     3.9050000000
  
  Lattice vectors:
  
 A1 = (   3.9050000000,   0.0000000000,   0.0000000000)
 A2 = (  -0.0000000000,   3.9050000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.9050000000)


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     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     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
  0.111111  0.000000  0.000000      6.000000
  0.222222  0.000000  0.000000      6.000000
  0.333333  0.000000  0.000000      6.000000
  0.444444  0.000000  0.000000      6.000000
  0.111111  0.111111  0.000000     12.000000
  0.222222  0.111111  0.000000     24.000000
  0.333333  0.111111  0.000000     24.000000
  0.444444  0.111111  0.000000     24.000000
  0.222222  0.222222  0.000000     12.000000
  0.333333  0.222222  0.000000     24.000000
  0.444444  0.222222  0.000000     24.000000
  0.333333  0.333333  0.000000     12.000000
  0.444444  0.333333  0.000000     24.000000
  0.444444  0.444444  0.000000     12.000000
  0.111111  0.111111  0.111111      8.000000
  0.222222  0.111111  0.111111     24.000000
  0.333333  0.111111  0.111111     24.000000
  0.444444  0.111111  0.111111     24.000000
  0.222222  0.222222  0.111111     24.000000
  0.333333  0.222222  0.111111     48.000000
  0.444444  0.222222  0.111111     48.000000
  0.333333  0.333333  0.111111     24.000000
  0.444444  0.333333  0.111111     48.000000
  0.444444  0.444444  0.111111     24.000000
  0.222222  0.222222  0.222222      8.000000
  0.333333  0.222222  0.222222     24.000000
  0.444444  0.222222  0.222222     24.000000
  0.333333  0.333333  0.222222     24.000000
  0.444444  0.333333  0.222222     48.000000
  0.444444  0.444444  0.222222     24.000000
  0.333333  0.333333  0.333333      8.000000
  0.444444  0.333333  0.333333     24.000000
  0.444444  0.444444  0.333333     24.000000
  0.444444  0.444444  0.444444      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.028454  0.000000  0.000000      6.000000
  0.056907  0.000000  0.000000      6.000000
  0.085361  0.000000  0.000000      6.000000
  0.113814  0.000000  0.000000      6.000000
  0.028454  0.028454  0.000000     12.000000
  0.056907  0.028454  0.000000     24.000000
  0.085361  0.028454  0.000000     24.000000
  0.113814  0.028454  0.000000     24.000000
  0.056907  0.056907  0.000000     12.000000
  0.085361  0.056907  0.000000     24.000000
  0.113814  0.056907  0.000000     24.000000
  0.085361  0.085361  0.000000     12.000000
  0.113814  0.085361  0.000000     24.000000
  0.113814  0.113814  0.000000     12.000000
  0.028454  0.028454  0.028454      8.000000
  0.056907  0.028454  0.028454     24.000000
  0.085361  0.028454  0.028454     24.000000
  0.113814  0.028454  0.028454     24.000000
  0.056907  0.056907  0.028454     24.000000
  0.085361  0.056907  0.028454     48.000000
  0.113814  0.056907  0.028454     48.000000
  0.085361  0.085361  0.028454     24.000000
  0.113814  0.085361  0.028454     48.000000
  0.113814  0.113814  0.028454     24.000000
  0.056907  0.056907  0.056907      8.000000
  0.085361  0.056907  0.056907     24.000000
  0.113814  0.056907  0.056907     24.000000
  0.085361  0.085361  0.056907     24.000000
  0.113814  0.085361  0.056907     48.000000
  0.113814  0.113814  0.056907     24.000000
  0.085361  0.085361  0.085361      8.000000
  0.113814  0.085361  0.085361     24.000000
  0.113814  0.113814  0.085361     24.000000
  0.113814  0.113814  0.113814      8.000000
 


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




 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=  26783
   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  12.77, 12.77, 12.77 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.54, 25.54, 25.54 a.u.

 SYSTEM =  dft-agent SrTiO3 relax                  
 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.   7.26  7.26  7.26*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 = -.2E-01   stopping-criterion for IOM
   NSW    =     60    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     60    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    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=  -0.348E-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 = 0.0010     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.               =      11.91        80.37
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.409446  2.663466 27.028476  1.986537
  Thomas-Fermi vector in A             =   2.531501

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    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



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


 conjugate gradient relaxation of ions
 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 :       59.55
      direct lattice vectors                 reciprocal lattice vectors
     3.905000000  0.000000000  0.000000000     0.256081946  0.000000000 -0.000000000
    -0.000000000  3.905000000  0.000000000     0.000000000  0.256081946  0.000000000
     0.000000000  0.000000000  3.905000000    -0.000000000 -0.000000000  0.256081946

  length of vectors
     3.905000000  3.905000000  3.905000000     0.256081946  0.256081946  0.256081946



 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.001
   0.02845355  0.00000000  0.00000000       0.008
   0.05690710  0.00000000  0.00000000       0.008
   0.08536065  0.00000000  0.00000000       0.008
   0.11381420  0.00000000  0.00000000       0.008
   0.02845355  0.02845355  0.00000000       0.016
   0.05690710  0.02845355  0.00000000       0.033
   0.08536065  0.02845355  0.00000000       0.033
   0.11381420  0.02845355  0.00000000       0.033
   0.05690710  0.05690710  0.00000000       0.016
   0.08536065  0.05690710  0.00000000       0.033
   0.11381420  0.05690710  0.00000000       0.033
   0.08536065  0.08536065  0.00000000       0.016
   0.11381420  0.08536065  0.00000000       0.033
   0.11381420  0.11381420  0.00000000       0.016
   0.02845355  0.02845355  0.02845355       0.011
   0.05690710  0.02845355  0.02845355       0.033
   0.08536065  0.02845355  0.02845355       0.033
   0.11381420  0.02845355  0.02845355       0.033
   0.05690710  0.05690710  0.02845355       0.033
   0.08536065  0.05690710  0.02845355       0.066
   0.11381420  0.05690710  0.02845355       0.066
   0.08536065  0.08536065  0.02845355       0.033
   0.11381420  0.08536065  0.02845355       0.066
   0.11381420  0.11381420  0.02845355       0.033
   0.05690710  0.05690710  0.05690710       0.011
   0.08536065  0.05690710  0.05690710       0.033
   0.11381420  0.05690710  0.05690710       0.033
   0.08536065  0.08536065  0.05690710       0.033
   0.11381420  0.08536065  0.05690710       0.066
   0.11381420  0.11381420  0.05690710       0.033
   0.08536065  0.08536065  0.08536065       0.011
   0.11381420  0.08536065  0.08536065       0.033
   0.11381420  0.11381420  0.08536065       0.033
   0.11381420  0.11381420  0.11381420       0.011

 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.001
   0.11111111  0.00000000  0.00000000       0.008
   0.22222222  0.00000000  0.00000000       0.008
   0.33333333  0.00000000  0.00000000       0.008
   0.44444444  0.00000000  0.00000000       0.008
   0.11111111  0.11111111  0.00000000       0.016
   0.22222222  0.11111111  0.00000000       0.033
   0.33333333  0.11111111  0.00000000       0.033
   0.44444444  0.11111111  0.00000000       0.033
   0.22222222  0.22222222  0.00000000       0.016
   0.33333333  0.22222222  0.00000000       0.033
   0.44444444  0.22222222  0.00000000       0.033
   0.33333333  0.33333333  0.00000000       0.016
   0.44444444  0.33333333  0.00000000       0.033
   0.44444444  0.44444444  0.00000000       0.016
   0.11111111  0.11111111  0.11111111       0.011
   0.22222222  0.11111111  0.11111111       0.033
   0.33333333  0.11111111  0.11111111       0.033
   0.44444444  0.11111111  0.11111111       0.033
   0.22222222  0.22222222  0.11111111       0.033
   0.33333333  0.22222222  0.11111111       0.066
   0.44444444  0.22222222  0.11111111       0.066
   0.33333333  0.33333333  0.11111111       0.033
   0.44444444  0.33333333  0.11111111       0.066
   0.44444444  0.44444444  0.11111111       0.033
   0.22222222  0.22222222  0.22222222       0.011
   0.33333333  0.22222222  0.22222222       0.033
   0.44444444  0.22222222  0.22222222       0.033
   0.33333333  0.33333333  0.22222222       0.033
   0.44444444  0.33333333  0.22222222       0.066
   0.44444444  0.44444444  0.22222222       0.033
   0.33333333  0.33333333  0.33333333       0.011
   0.44444444  0.33333333  0.33333333       0.033
   0.44444444  0.44444444  0.33333333       0.033
   0.44444444  0.44444444  0.44444444       0.011

 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
   1.95250000  1.95250000  1.95250000
   1.95250000  1.95250000  0.00000000
   1.95250000  0.00000000  1.95250000
  -0.00000000  1.95250000  1.95250000



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    1575
 k-point  2 :   0.1111 0.0000 0.0000  plane waves:    1603
 k-point  3 :   0.2222 0.0000 0.0000  plane waves:    1611
 k-point  4 :   0.3333 0.0000 0.0000  plane waves:    1594
 k-point  5 :   0.4444 0.0000 0.0000  plane waves:    1610
 k-point  6 :   0.1111 0.1111 0.0000  plane waves:    1619
 k-point  7 :   0.2222 0.1111 0.0000  plane waves:    1607
 k-point  8 :   0.3333 0.1111 0.0000  plane waves:    1596
 k-point  9 :   0.4444 0.1111 0.0000  plane waves:    1601
 k-point 10 :   0.2222 0.2222 0.0000  plane waves:    1592
 k-point 11 :   0.3333 0.2222 0.0000  plane waves:    1608
 k-point 12 :   0.4444 0.2222 0.0000  plane waves:    1610
 k-point 13 :   0.3333 0.3333 0.0000  plane waves:    1614
 k-point 14 :   0.4444 0.3333 0.0000  plane waves:    1603
 k-point 15 :   0.4444 0.4444 0.0000  plane waves:    1616
 k-point 16 :   0.1111 0.1111 0.1111  plane waves:    1623
 k-point 17 :   0.2222 0.1111 0.1111  plane waves:    1607
 k-point 18 :   0.3333 0.1111 0.1111  plane waves:    1604
 k-point 19 :   0.4444 0.1111 0.1111  plane waves:    1604
 k-point 20 :   0.2222 0.2222 0.1111  plane waves:    1607
 k-point 21 :   0.3333 0.2222 0.1111  plane waves:    1598
 k-point 22 :   0.4444 0.2222 0.1111  plane waves:    1607
 k-point 23 :   0.3333 0.3333 0.1111  plane waves:    1602
 k-point 24 :   0.4444 0.3333 0.1111  plane waves:    1602
 k-point 25 :   0.4444 0.4444 0.1111  plane waves:    1606
 k-point 26 :   0.2222 0.2222 0.2222  plane waves:    1604
 k-point 27 :   0.3333 0.2222 0.2222  plane waves:    1597
 k-point 28 :   0.4444 0.2222 0.2222  plane waves:    1597
 k-point 29 :   0.3333 0.3333 0.2222  plane waves:    1611
 k-point 30 :   0.4444 0.3333 0.2222  plane waves:    1606
 k-point 31 :   0.4444 0.4444 0.2222  plane waves:    1607
 k-point 32 :   0.3333 0.3333 0.3333  plane waves:    1610
 k-point 33 :   0.4444 0.3333 0.3333  plane waves:    1598
 k-point 34 :   0.4444 0.4444 0.3333  plane waves:    1600
 k-point 35 :   0.4444 0.4444 0.4444  plane waves:    1604

 maximum and minimum number of plane-waves per node :      1623     1575

 maximum number of plane-waves:      1623
 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    57763. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      24806. kBytes
   fftplans  :        365. kBytes
   grid      :       1566. kBytes
   one-center:         77. kBytes
   wavefun   :        949. kBytes

     INWAV:  cpu time    0.0000: real time    0.0003
 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         1049 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.454
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0008: real time    0.0008


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


    POTLOK:  cpu time    0.0101: real time    0.0132
    SETDIJ:  cpu time    0.0598: real time    0.0601
     EDDAV:  cpu time    0.2727: real time    0.2739
       DOS:  cpu time    0.0015: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.3441: real time    0.3489

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.1235040E+03  (-0.2416766E+04)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       233.56245761
  Ewald energy   TEWEN  =     -2589.27511543
  -Hartree energ DENC   =      -659.05338103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.74047570
  PAW double counting   =      2489.69825390    -2480.47936758
  entropy T*S    EENTRO =        -0.00255399
  eigenvalues    EBANDS =      -209.38914424
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       123.50404935 eV

  energy without entropy =      123.50660334  energy(sigma->0) =      123.50532634


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




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


     EDDAV:  cpu time    0.4872: real time    0.4894
       DOS:  cpu time    0.0002: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4874: real time    0.4897

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.1719920E+03  (-0.1692514E+03)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       233.56245761
  Ewald energy   TEWEN  =     -2589.27511543
  -Hartree energ DENC   =      -659.05338103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.74047570
  PAW double counting   =      2489.69825390    -2480.47936758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -381.38371136
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.48796379 eV

  energy without entropy =      -48.48796379  energy(sigma->0) =      -48.48796379


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




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


     EDDAV:  cpu time    0.3231: real time    0.3248
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3234: real time    0.3251

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1865498E+01  (-0.1865498E+01)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       233.56245761
  Ewald energy   TEWEN  =     -2589.27511543
  -Hartree energ DENC   =      -659.05338103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.74047570
  PAW double counting   =      2489.69825390    -2480.47936758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -383.24920980
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.35346222 eV

  energy without entropy =      -50.35346222  energy(sigma->0) =      -50.35346222


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




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


     EDDAV:  cpu time    0.7488: real time    0.7524
       DOS:  cpu time    0.0002: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.7490: real time    0.7526

 eigenvalue-minimisations  :  3808
 total energy-change (2. order) :-0.1048886E-01  (-0.1048886E-01)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       233.56245761
  Ewald energy   TEWEN  =     -2589.27511543
  -Hartree energ DENC   =      -659.05338103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.74047570
  PAW double counting   =      2489.69825390    -2480.47936758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -383.25969866
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.36395109 eV

  energy without entropy =      -50.36395109  energy(sigma->0) =      -50.36395109


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




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


     EDDAV:  cpu time    0.3310: real time    0.3328
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0119: real time    0.0120
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.3443: real time    0.3463

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.4410782E-05  (-0.4410783E-05)
 number of electron      38.0000007 magnetization 
 augmentation part        7.0636600 magnetization 

 Broyden mixing:
  rms(total) = 0.32575E+01    rms(broyden)= 0.32574E+01
  rms(prec ) = 0.55422E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       233.56245761
  Ewald energy   TEWEN  =     -2589.27511543
  -Hartree energ DENC   =      -659.05338103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.74047570
  PAW double counting   =      2489.69825390    -2480.47936758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -383.25970308
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.36395550 eV

  energy without entropy =      -50.36395550  energy(sigma->0) =      -50.36395550


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




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


    POTLOK:  cpu time    0.0034: real time    0.0037
    SETDIJ:  cpu time    0.0586: real time    0.0588
     EDDAV:  cpu time    0.2912: real time    0.2925
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0096: real time    0.0097
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3632: real time    0.3651

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.9790411E+01  (-0.8516002E+01)
 number of electron      38.0000003 magnetization 
 augmentation part        7.1324608 magnetization 

 Broyden mixing:
  rms(total) = 0.16767E+01    rms(broyden)= 0.16765E+01
  rms(prec ) = 0.21088E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9288
  0.9288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       233.56245761
  Ewald energy   TEWEN  =     -2589.27511543
  -Hartree energ DENC   =      -674.96670508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.99373564
  PAW double counting   =      3187.79256842    -3185.22187259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -353.16103699
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.57354402 eV

  energy without entropy =      -40.57354402  energy(sigma->0) =      -40.57354402


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




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


    POTLOK:  cpu time    0.0034: real time    0.0038
    SETDIJ:  cpu time    0.0586: real time    0.0588
     EDDAV:  cpu time    0.3357: real time    0.3372
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0094: real time    0.0094
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.4075: real time    0.4096

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.4745819E+00  (-0.7832984E+00)
 number of electron      38.0000004 magnetization 
 augmentation part        7.0359178 magnetization 

 Broyden mixing:
  rms(total) = 0.10904E+01    rms(broyden)= 0.10904E+01
  rms(prec ) = 0.12760E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7383
  0.7308  2.7458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       233.56245761
  Ewald energy   TEWEN  =     -2589.27511543
  -Hartree energ DENC   =      -664.73015841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.09577110
  PAW double counting   =      3666.58244072    -3665.24035056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.79643153
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.09896210 eV

  energy without entropy =      -40.09896210  energy(sigma->0) =      -40.09896210


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




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


    POTLOK:  cpu time    0.0034: real time    0.0037
    SETDIJ:  cpu time    0.0586: real time    0.0588
     EDDAV:  cpu time    0.2889: real time    0.2901
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3607: real time    0.3626

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.1881589E+00  (-0.6056366E+00)
 number of electron      38.0000003 magnetization 
 augmentation part        7.2830315 magnetization 

 Broyden mixing:
  rms(total) = 0.66297E+00    rms(broyden)= 0.66295E+00
  rms(prec ) = 0.12565E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2234
  2.3224  0.8523  0.4955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       233.56245761
  Ewald energy   TEWEN  =     -2589.27511543
  -Hartree energ DENC   =      -653.63005467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.71130877
  PAW double counting   =      4832.76189597    -4835.84967431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -367.27036330
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.28712096 eV

  energy without entropy =      -40.28712096  energy(sigma->0) =      -40.28712096


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




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


    POTLOK:  cpu time    0.0033: real time    0.0036
    SETDIJ:  cpu time    0.0586: real time    0.0588
     EDDAV:  cpu time    0.2706: real time    0.2719
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0094: real time    0.0094
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3423: real time    0.3442

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.3063250E+00  (-0.1695188E+00)
 number of electron      38.0000003 magnetization 
 augmentation part        7.1483854 magnetization 

 Broyden mixing:
  rms(total) = 0.16649E+00    rms(broyden)= 0.16648E+00
  rms(prec ) = 0.29552E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2915
  2.4652  1.2085  0.9353  0.5571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       233.56245761
  Ewald energy   TEWEN  =     -2589.27511543
  -Hartree energ DENC   =      -657.11259085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.79264294
  PAW double counting   =      4662.78441081    -4665.22925521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -364.20577019
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98079592 eV

  energy without entropy =      -39.98079592  energy(sigma->0) =      -39.98079592


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




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


    POTLOK:  cpu time    0.0033: real time    0.0036
    SETDIJ:  cpu time    0.0585: real time    0.0588
     EDDAV:  cpu time    0.4708: real time    0.4729
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0096: real time    0.0096
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5426: real time    0.5454

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.1854822E-01  (-0.1192400E-01)
 number of electron      38.0000004 magnetization 
 augmentation part        7.1123708 magnetization 

 Broyden mixing:
  rms(total) = 0.30132E-01    rms(broyden)= 0.30106E-01
  rms(prec ) = 0.50768E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3819
  2.5963  1.9736  0.8996  0.8996  0.5402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       233.56245761
  Ewald energy   TEWEN  =     -2589.27511543
  -Hartree energ DENC   =      -659.22704212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.88685415
  PAW double counting   =      4645.53073471    -4647.87698619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -362.26557483
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.96224770 eV

  energy without entropy =      -39.96224770  energy(sigma->0) =      -39.96224770


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




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


    POTLOK:  cpu time    0.0034: real time    0.0037
    SETDIJ:  cpu time    0.0586: real time    0.0587
     EDDAV:  cpu time    0.5215: real time    0.5237
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5932: real time    0.5960

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.1348125E-03  (-0.7461967E-03)
 number of electron      38.0000004 magnetization 
 augmentation part        7.1033822 magnetization 

 Broyden mixing:
  rms(total) = 0.10585E-01    rms(broyden)= 0.10576E-01
  rms(prec ) = 0.14446E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5168
  3.0825  2.2723  1.1969  1.1636  0.8492  0.5363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       233.56245761
  Ewald energy   TEWEN  =     -2589.27511543
  -Hartree energ DENC   =      -659.89049308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.91946494
  PAW double counting   =      4645.89755556    -4648.21109039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.66731648
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.96211289 eV

  energy without entropy =      -39.96211289  energy(sigma->0) =      -39.96211289


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




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


    POTLOK:  cpu time    0.0033: real time    0.0036
    SETDIJ:  cpu time    0.0585: real time    0.0587
     EDDAV:  cpu time    0.5536: real time    0.5561
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6253: real time    0.6284

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.4969628E-04  (-0.1559325E-04)
 number of electron      38.0000004 magnetization 
 augmentation part        7.1038345 magnetization 

 Broyden mixing:
  rms(total) = 0.52925E-02    rms(broyden)= 0.52917E-02
  rms(prec ) = 0.98982E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4222
  2.6247  2.4821  1.5815  0.5373  0.8496  0.8496  1.0310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       233.56245761
  Ewald energy   TEWEN  =     -2589.27511543
  -Hartree energ DENC   =      -659.95308461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.92360267
  PAW double counting   =      4644.33555364    -4646.61370429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.64429656
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.96216258 eV

  energy without entropy =      -39.96216258  energy(sigma->0) =      -39.96216258


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




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


    POTLOK:  cpu time    0.0118: real time    0.0122
    SETDIJ:  cpu time    0.0585: real time    0.0587
     EDDAV:  cpu time    0.4828: real time    0.4849
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0094: real time    0.0095
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.5630: real time    0.5659

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.2620613E-04  (-0.1071555E-04)
 number of electron      38.0000004 magnetization 
 augmentation part        7.1049989 magnetization 

 Broyden mixing:
  rms(total) = 0.12584E-02    rms(broyden)= 0.12584E-02
  rms(prec ) = 0.25925E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5073
  2.8389  2.4628  1.6883  1.6883  0.5371  1.0558  0.8673  0.9197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       233.56245761
  Ewald energy   TEWEN  =     -2589.27511543
  -Hartree energ DENC   =      -659.89631698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.92109009
  PAW double counting   =      4641.64135101    -4643.91383536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.70419171
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.96213638 eV

  energy without entropy =      -39.96213638  energy(sigma->0) =      -39.96213638


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




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


    POTLOK:  cpu time    0.0032: real time    0.0035
    SETDIJ:  cpu time    0.0585: real time    0.0587
     EDDAV:  cpu time    0.5795: real time    0.5819
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6511: real time    0.6541

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.1116130E-05  (-0.1930062E-05)
 number of electron      38.0000004 magnetization 
 augmentation part        7.1053874 magnetization 

 Broyden mixing:
  rms(total) = 0.38186E-03    rms(broyden)= 0.38163E-03
  rms(prec ) = 0.60086E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5254
  2.6240  2.5197  2.5197  1.7057  0.5371  1.0345  1.0345  0.8764  0.8764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       233.56245761
  Ewald energy   TEWEN  =     -2589.27511543
  -Hartree energ DENC   =      -659.88514887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.92086301
  PAW double counting   =      4641.50428027    -4643.77970797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.71218828
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.96213526 eV

  energy without entropy =      -39.96213526  energy(sigma->0) =      -39.96213526


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




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


    POTLOK:  cpu time    0.0032: real time    0.0036
    SETDIJ:  cpu time    0.0585: real time    0.0587
     EDDAV:  cpu time    0.3394: real time    0.3409
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.4013: real time    0.4034

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.1530470E-06  (-0.7911426E-07)
 number of electron      38.0000004 magnetization 
 augmentation part        7.1053874 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       233.56245761
  Ewald energy   TEWEN  =     -2589.27511543
  -Hartree energ DENC   =      -659.87889084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.92039653
  PAW double counting   =      4641.48703112    -4643.76465785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.71578065
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.96213511 eV

  energy without entropy =      -39.96213511  energy(sigma->0) =      -39.96213511


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




 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 -35.2614       2 -53.4186       3 -70.1900       4 -70.1900       5 -70.1900



 E-fermi :   3.7761     XC(G=0): -11.2437     alpha+bet :-13.4324


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.3309      2.00000
      2     -29.2987      2.00000
      3     -29.2987      2.00000
      4     -29.2987      2.00000
      5     -13.9874      2.00000
      6     -12.9863      2.00000
      7     -12.9863      2.00000
      8     -11.3224      2.00000
      9     -11.3224      2.00000
     10     -11.3224      2.00000
     11       0.6362      2.00000
     12       0.6362      2.00000
     13       0.6362      2.00000
     14       2.2968      2.00000
     15       2.2968      2.00000
     16       2.2968      2.00000
     17       3.1231      2.00000
     18       3.1231      2.00000
     19       3.1231      2.00000
     20       5.2889      0.00000
     21       5.2889      0.00000
     22       5.2889      0.00000
     23       7.7337      0.00000
     24       7.7337      0.00000
     25       8.8623      0.00000
     26       8.8623      0.00000
     27       9.6723      0.00000
     28      11.8291      0.00000
     29      11.8291      0.00000
     30      11.8291      0.00000
     31      19.2734      0.00000
     32      20.4805      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.3578      2.00000
      2     -29.2984      2.00000
      3     -29.2984      2.00000
      4     -29.2773      2.00000
      5     -13.9902      2.00000
      6     -12.9927      2.00000
      7     -12.9820      2.00000
      8     -11.3170      2.00000
      9     -11.3170      2.00000
     10     -11.2369      2.00000
     11       0.4732      2.00000
     12       0.6274      2.00000
     13       0.6274      2.00000
     14       2.1310      2.00000
     15       2.1310      2.00000
     16       2.1851      2.00000
     17       2.7333      2.00000
     18       3.0403      2.00000
     19       3.0403      2.00000
     20       5.3078      0.00000
     21       5.5751      0.00000
     22       5.5751      0.00000
     23       7.7367      0.00000
     24       8.1161      0.00000
     25       9.0646      0.00000
     26       9.0833      0.00000
     27       9.9674      0.00000
     28      11.7899      0.00000
     29      11.9519      0.00000
     30      11.9519      0.00000
     31      19.0982      0.00000
     32      20.4605      0.00000

 k-point     3 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.3972      2.00000
      2     -29.2976      2.00000
      3     -29.2976      2.00000
      4     -29.2515      2.00000
      5     -14.0338      2.00000
      6     -12.9702      2.00000
      7     -12.9410      2.00000
      8     -11.3032      2.00000
      9     -11.3032      2.00000
     10     -11.0459      2.00000
     11       0.0472      2.00000
     12       0.6089      2.00000
     13       0.6089      2.00000
     14       1.7523      2.00000
     15       1.7523      2.00000
     16       1.9250      2.00000
     17       1.9774      2.00000
     18       2.9084      2.00000
     19       2.9084      2.00000
     20       5.3564      0.00000
     21       6.1881      0.00000
     22       6.1881      0.00000
     23       7.7419      0.00000
     24       8.8628      0.00000
     25       9.6146      0.00000
     26       9.6392      0.00000
     27      10.7882      0.00000
     28      11.6893      0.00000
     29      12.2636      0.00000
     30      12.2636      0.00000
     31      18.5562      0.00000
     32      20.3019      0.00000

 k-point     4 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.4317      2.00000
      2     -29.2966      2.00000
      3     -29.2966      2.00000
      4     -29.2324      2.00000
      5     -14.1248      2.00000
      6     -12.9563      2.00000
      7     -12.7987      2.00000
      8     -11.2873      2.00000
      9     -11.2873      2.00000
     10     -10.8597      2.00000
     11      -0.4653      2.00000
     12       0.6003      2.00000
     13       0.6003      2.00000
     14       1.3511      2.00000
     15       1.3745      2.00000
     16       1.3745      2.00000
     17       1.6600      2.00000
     18       2.8065      2.00000
     19       2.8065      2.00000
     20       5.4134      0.00000
     21       6.7923      0.00000
     22       6.7923      0.00000
     23       7.7461      0.00000
     24       9.5226      0.00000
     25      10.2766      0.00000
     26      10.3128      0.00000
     27      11.5729      0.00000
     28      11.9819      0.00000
     29      12.6192      0.00000
     30      12.6192      0.00000
     31      17.3864      0.00000
     32      19.1580      0.00000

 k-point     5 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.4519      2.00000
      2     -29.2960      2.00000
      3     -29.2960      2.00000
      4     -29.2222      2.00000
      5     -14.1955      2.00000
      6     -12.9473      2.00000
      7     -12.6744      2.00000
      8     -11.2770      2.00000
      9     -11.2770      2.00000
     10     -10.7518      2.00000
     11      -0.8146      2.00000
     12       0.6119      2.00000
     13       0.6119      2.00000
     14       1.0257      2.00000
     15       1.1375      2.00000
     16       1.1375      2.00000
     17       1.5009      2.00000
     18       2.7516      2.00000
     19       2.7516      2.00000
     20       5.4517      0.00000
     21       7.1608      0.00000
     22       7.1608      0.00000
     23       7.7484      0.00000
     24       9.9003      0.00000
     25      10.7036      0.00000
     26      10.8122      0.00000
     27      11.4956      0.00000
     28      12.8515      0.00000
     29      12.8515      0.00000
     30      13.3964      0.00000
     31      15.6664      0.00000
     32      18.5745      0.00000

 k-point     6 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -29.3684      2.00000
      2     -29.3067      2.00000
      3     -29.2981      2.00000
      4     -29.2635      2.00000
      5     -13.9820      2.00000
      6     -13.0062      2.00000
      7     -12.9763      2.00000
      8     -11.3114      2.00000
      9     -11.2718      2.00000
     10     -11.2010      2.00000
     11       0.3606      2.00000
     12       0.5678      2.00000
     13       0.6193      2.00000
     14       1.7794      2.00000
     15       1.9930      2.00000
     16       2.3035      2.00000
     17       2.5864      2.00000
     18       2.8130      2.00000
     19       2.9347      2.00000
     20       5.5509      0.00000
     21       5.6278      0.00000
     22       5.7682      0.00000
     23       7.9259      0.00000
     24       8.3220      0.00000
     25       9.2744      0.00000
     26       9.2758      0.00000
     27      10.2059      0.00000
     28      11.8802      0.00000
     29      11.9555      0.00000
     30      12.0810      0.00000
     31      19.0110      0.00000
     32      20.0853      0.00000

 k-point     7 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -29.3963      2.00000
      2     -29.3095      2.00000
      3     -29.2972      2.00000
      4     -29.2461      2.00000
      5     -13.9983      2.00000
      6     -12.9941      2.00000
      7     -12.9419      2.00000
      8     -11.2973      2.00000
      9     -11.2464      2.00000
     10     -11.0434      2.00000
     11      -0.0092      2.00000
     12       0.4837      2.00000
     13       0.6023      2.00000
     14       1.2817      2.00000
     15       1.6576      2.00000
     16       1.9720      2.00000
     17       2.2841      2.00000
     18       2.6572      2.00000
     19       2.7668      2.00000
     20       5.6225      0.00000
     21       6.2003      0.00000
     22       6.2617      0.00000
     23       7.9960      0.00000
     24       9.0274      0.00000
     25       9.7858      0.00000
     26       9.8228      0.00000
     27      10.8868      0.00000
     28      11.8214      0.00000
     29      12.2522      0.00000
     30      12.4066      0.00000
     31      18.5514      0.00000
     32      19.7592      0.00000

 k-point     8 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1     -29.4261      2.00000
      2     -29.3070      2.00000
      3     -29.2962      2.00000
      4     -29.2334      2.00000
      5     -14.0663      2.00000
      6     -12.9526      2.00000
      7     -12.8434      2.00000
      8     -11.2811      2.00000
      9     -11.2321      2.00000
     10     -10.8769      2.00000
     11      -0.4859      2.00000
     12       0.3942      2.00000
     13       0.5957      2.00000
     14       0.8094      2.00000
     15       1.3040      2.00000
     16       1.5488      2.00000
     17       2.1336      2.00000
     18       2.5416      2.00000
     19       2.6448      2.00000
     20       5.6712      0.00000
     21       6.7966      0.00000
     22       6.8133      0.00000
     23       8.0095      0.00000
     24       9.6898      0.00000
     25      10.3925      0.00000
     26      10.5147      0.00000
     27      11.7242      0.00000
     28      11.8489      0.00000
     29      12.6202      0.00000
     30      12.8396      0.00000
     31      17.3659      0.00000
     32      19.1885      0.00000

 k-point     9 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1     -29.4446      2.00000
      2     -29.3046      2.00000
      3     -29.2956      2.00000
      4     -29.2268      2.00000
      5     -14.1266      2.00000
      6     -12.9326      2.00000
      7     -12.7382      2.00000
      8     -11.2704      2.00000
      9     -11.2223      2.00000
     10     -10.7798      2.00000
     11      -0.8228      2.00000
     12       0.3192      2.00000
     13       0.5551      2.00000
     14       0.6104      2.00000
     15       1.0746      2.00000
     16       1.3545      2.00000
     17       2.0259      2.00000
     18       2.4765      2.00000
     19       2.5823      2.00000
     20       5.7035      0.00000
     21       7.1615      0.00000
     22       7.1707      0.00000
     23       8.0116      0.00000
     24      10.0671      0.00000
     25      10.8139      0.00000
     26      11.0125      0.00000
     27      11.6591      0.00000
     28      12.4943      0.00000
     29      12.8619      0.00000
     30      13.7302      0.00000
     31      15.6511      0.00000
     32      18.6146      0.00000

 k-point    10 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -29.3986      2.00000
      2     -29.3270      2.00000
      3     -29.2964      2.00000
      4     -29.2400      2.00000
      5     -13.9340      2.00000
      6     -13.0500      2.00000
      7     -12.9008      2.00000
      8     -11.2823      2.00000
      9     -11.1464      2.00000
     10     -11.0106      2.00000
     11      -0.2177      2.00000
     12       0.2358      2.00000
     13       0.5885      2.00000
     14       0.7008      2.00000
     15       1.4115      2.00000
     16       1.8617      2.00000
     17       2.1694      2.00000
     18       2.5186      2.00000
     19       2.6560      2.00000
     20       6.1444      0.00000
     21       6.2884      0.00000
     22       6.5346      0.00000
     23       8.2837      0.00000
     24       9.5827      0.00000
     25      10.1790      0.00000
     26      10.3755      0.00000
     27      11.2271      0.00000
     28      12.0912      0.00000
     29      12.2905      0.00000
     30      12.7388      0.00000
     31      18.4693      0.00000
     32      18.9137      0.00000

 k-point    11 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1     -29.4117      2.00000
      2     -29.3305      2.00000
      3     -29.2954      2.00000
      4     -29.2388      2.00000
      5     -13.9177      2.00000
      6     -13.0216      2.00000
      7     -12.8605      2.00000
      8     -11.2651      2.00000
      9     -11.1104      2.00000
     10     -10.9141      2.00000
     11      -0.5644      2.00000
     12      -0.0618      2.00000
     13       0.2756      2.00000
     14       0.5848      2.00000
     15       1.1241      2.00000
     16       1.6368      2.00000
     17       2.1000      2.00000
     18       2.3343      2.00000
     19       2.7027      2.00000
     20       6.2366      0.00000
     21       6.8094      0.00000
     22       6.9435      0.00000
     23       8.3853      0.00000
     24      10.2143      0.00000
     25      10.6807      0.00000
     26      11.0828      0.00000
     27      11.7395      0.00000
     28      12.1102      0.00000
     29      12.6279      0.00000
     30      13.1973      0.00000
     31      17.3541      0.00000
     32      18.7441      0.00000

 k-point    12 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1     -29.4246      2.00000
      2     -29.3263      2.00000
      3     -29.2948      2.00000
      4     -29.2402      2.00000
      5     -13.9383      2.00000
      6     -12.9336      2.00000
      7     -12.8600      2.00000
      8     -11.2538      2.00000
      9     -11.1007      2.00000
     10     -10.8425      2.00000
     11      -0.8473      2.00000
     12      -0.3422      2.00000
     13       0.1724      2.00000
     14       0.6055      2.00000
     15       0.9197      2.00000
     16       1.5376      2.00000
     17       2.0664      2.00000
     18       2.2435      2.00000
     19       2.6848      2.00000
     20       6.2603      0.00000
     21       7.1639      0.00000
     22       7.2504      0.00000
     23       8.4147      0.00000
     24      10.5840      0.00000
     25      11.0875      0.00000
     26      11.5894      0.00000
     27      12.0203      0.00000
     28      12.0837      0.00000
     29      12.8910      0.00000
     30      14.1281      0.00000
     31      15.6780      0.00000
     32      18.6815      0.00000

 k-point    13 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -29.3977      2.00000
      2     -29.3500      2.00000
      3     -29.2945      2.00000
      4     -29.2497      2.00000
      5     -13.7585      2.00000
      6     -13.0931      2.00000
      7     -12.8572      2.00000
      8     -11.2468      2.00000
      9     -11.0061      2.00000
     10     -10.9296      2.00000
     11      -0.7647      2.00000
     12      -0.3718      2.00000
     13      -0.3008      2.00000
     14       0.5794      2.00000
     15       0.9112      2.00000
     16       1.6748      2.00000
     17       1.9690      2.00000
     18       2.0793      2.00000
     19       3.0035      2.00000
     20       6.7673      0.00000
     21       6.8622      0.00000
     22       7.2055      0.00000
     23       8.5661      0.00000
     24      10.8583      0.00000
     25      11.0310      0.00000
     26      11.7451      0.00000
     27      11.8715      0.00000
     28      12.5093      0.00000
     29      12.6954      0.00000
     30      13.5994      0.00000
     31      17.3167      0.00000
     32      17.5317      0.00000

 k-point    14 :       0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1     -29.3969      2.00000
      2     -29.3505      2.00000
      3     -29.2939      2.00000
      4     -29.2605      2.00000
      5     -13.6804      2.00000
      6     -13.0498      2.00000
      7     -12.9141      2.00000
      8     -11.2347      2.00000
      9     -10.9819      2.00000
     10     -10.8926      2.00000
     11      -0.9272      2.00000
     12      -0.8047      2.00000
     13      -0.3815      2.00000
     14       0.5979      2.00000
     15       0.7496      2.00000
     16       1.7265      2.00000
     17       1.9210      2.00000
     18       1.9479      2.00000
     19       3.1208      2.00000
     20       6.8220      0.00000
     21       7.1678      0.00000
     22       7.4360      0.00000
     23       8.6273      0.00000
     24      11.2428      0.00000
     25      11.3785      0.00000
     26      11.6782      0.00000
     27      12.4692      0.00000
     28      12.5928      0.00000
     29      12.9307      0.00000
     30      14.4000      0.00000
     31      15.8326      0.00000
     32      17.5524      0.00000

 k-point    15 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1     -29.3737      2.00000
      2     -29.3649      2.00000
      3     -29.2933      2.00000
      4     -29.2803      2.00000
      5     -13.4442      2.00000
      6     -13.1181      2.00000
      7     -13.0257      2.00000
      8     -11.2222      2.00000
      9     -10.9142      2.00000
     10     -10.9058      2.00000
     11      -1.1233      2.00000
     12      -0.9979      2.00000
     13      -0.6769      2.00000
     14       0.5964      2.00000
     15       0.6363      2.00000
     16       1.7873      2.00000
     17       1.8529      2.00000
     18       1.9026      2.00000
     19       3.3179      2.00000
     20       7.1628      0.00000
     21       7.1765      0.00000
     22       7.6131      0.00000
     23       8.7014      0.00000
     24      11.3925      0.00000
     25      11.6713      0.00000
     26      11.6830      0.00000
     27      12.9371      0.00000
     28      12.9716      0.00000
     29      13.3267      0.00000
     30      14.8115      0.00000
     31      15.8714      0.00000
     32      16.2108      0.00000

 k-point    16 :       0.1111    0.1111    0.1111
  band No.  band energies     occupation 
      1     -29.3745      2.00000
      2     -29.3064      2.00000
      3     -29.3064      2.00000
      4     -29.2545      2.00000
      5     -13.9655      2.00000
      6     -12.9955      2.00000
      7     -12.9955      2.00000
      8     -11.2761      2.00000
      9     -11.2761      2.00000
     10     -11.1573      2.00000
     11       0.2448      2.00000
     12       0.5625      2.00000
     13       0.5625      2.00000
     14       1.6841      2.00000
     15       1.6841      2.00000
     16       2.3579      2.00000
     17       2.4197      2.00000
     18       2.7694      2.00000
     19       2.7694      2.00000
     20       5.7307      0.00000
     21       5.8113      0.00000
     22       5.8113      0.00000
     23       8.3237      0.00000
     24       8.3237      0.00000
     25       9.4621      0.00000
     26       9.4621      0.00000
     27      10.3868      0.00000
     28      12.0448      0.00000
     29      12.0608      0.00000
     30      12.0608      0.00000
     31      18.9353      0.00000
     32      20.0751      0.00000

 k-point    17 :       0.2222    0.1111    0.1111
  band No.  band energies     occupation 
      1     -29.3947      2.00000
      2     -29.3117      2.00000
      3     -29.3055      2.00000
      4     -29.2423      2.00000
      5     -13.9597      2.00000
      6     -12.9841      2.00000
      7     -12.9679      2.00000
      8     -11.2875      2.00000
      9     -11.2233      2.00000
     10     -11.0288      2.00000
     11      -0.0784      2.00000
     12       0.4246      2.00000
     13       0.5506      2.00000
     14       1.2407      2.00000
     15       1.2898      2.00000
     16       1.9858      2.00000
     17       2.3983      2.00000
     18       2.5345      2.00000
     19       2.6592      2.00000
     20       5.8188      0.00000
     21       6.2752      0.00000
     22       6.2847      0.00000
     23       8.3249      0.00000
     24       9.1137      0.00000
     25       9.9413      0.00000
     26       9.9800      0.00000
     27      10.9172      0.00000
     28      11.9980      0.00000
     29      12.3063      0.00000
     30      12.4884      0.00000
     31      18.5164      0.00000
     32      19.5866      0.00000

 k-point    18 :       0.3333    0.1111    0.1111
  band No.  band energies     occupation 
      1     -29.4207      2.00000
      2     -29.3085      2.00000
      3     -29.3045      2.00000
      4     -29.2344      2.00000
      5     -14.0071      2.00000
      6     -12.9355      2.00000
      7     -12.8839      2.00000
      8     -11.3015      2.00000
      9     -11.1775      2.00000
     10     -10.8913      2.00000
     11      -0.5084      2.00000
     12       0.2675      2.00000
     13       0.5446      2.00000
     14       0.7686      2.00000
     15       0.8825      2.00000
     16       1.8652      2.00000
     17       2.2477      2.00000
     18       2.3266      2.00000
     19       2.5566      2.00000
     20       5.8698      0.00000
     21       6.8232      0.00000
     22       6.8271      0.00000
     23       8.3219      0.00000
     24       9.8025      0.00000
     25      10.5143      0.00000
     26      10.6461      0.00000
     27      11.6468      0.00000
     28      12.0014      0.00000
     29      12.5284      0.00000
     30      13.0883      0.00000
     31      17.3442      0.00000
     32      19.1518      0.00000

 k-point    19 :       0.4444    0.1111    0.1111
  band No.  band energies     occupation 
      1     -29.4378      2.00000
      2     -29.3046      2.00000
      3     -29.3039      2.00000
      4     -29.2309      2.00000
      5     -14.0578      2.00000
      6     -12.9138      2.00000
      7     -12.7825      2.00000
      8     -11.3113      2.00000
      9     -11.1481      2.00000
     10     -10.8107      2.00000
     11      -0.8300      2.00000
     12       0.1730      2.00000
     13       0.4771      2.00000
     14       0.5658      2.00000
     15       0.6651      2.00000
     16       1.8668      2.00000
     17       2.1229      2.00000
     18       2.1756      2.00000
     19       2.5011      2.00000
     20       5.9022      0.00000
     21       7.1724      0.00000
     22       7.1848      0.00000
     23       8.3161      0.00000
     24      10.1877      0.00000
     25      10.9292      0.00000
     26      11.0939      0.00000
     27      11.8676      0.00000
     28      12.4268      0.00000
     29      12.6145      0.00000
     30      14.0085      0.00000
     31      15.6560      0.00000
     32      18.6513      0.00000

 k-point    20 :       0.2222    0.2222    0.1111
  band No.  band energies     occupation 
      1     -29.3953      2.00000
      2     -29.3266      2.00000
      3     -29.3066      2.00000
      4     -29.2388      2.00000
      5     -13.8857      2.00000
      6     -13.0265      2.00000
      7     -12.9245      2.00000
      8     -11.2810      2.00000
      9     -11.1731      2.00000
     10     -10.9776      2.00000
     11      -0.2864      2.00000
     12       0.2363      2.00000
     13       0.4846      2.00000
     14       0.7219      2.00000
     15       1.1271      2.00000
     16       1.6210      2.00000
     17       2.3874      2.00000
     18       2.4643      2.00000
     19       2.6508      2.00000
     20       6.2555      0.00000
     21       6.3709      0.00000
     22       6.5581      0.00000
     23       8.7016      0.00000
     24       9.5811      0.00000
     25      10.3161      0.00000
     26      10.4585      0.00000
     27      11.1256      0.00000
     28      12.2727      0.00000
     29      12.3455      0.00000
     30      12.8776      0.00000
     31      18.3264      0.00000
     32      18.9512      0.00000

 k-point    21 :       0.3333    0.2222    0.1111
  band No.  band energies     occupation 
      1     -29.4067      2.00000
      2     -29.3302      2.00000
      3     -29.3050      2.00000
      4     -29.2400      2.00000
      5     -13.8565      2.00000
      6     -12.9957      2.00000
      7     -12.8735      2.00000
      8     -11.3002      2.00000
      9     -11.1087      2.00000
     10     -10.9157      2.00000
     11      -0.5880      2.00000
     12      -0.0705      2.00000
     13       0.2938      2.00000
     14       0.4561      2.00000
     15       0.8149      2.00000
     16       1.5673      2.00000
     17       2.2106      2.00000
     18       2.3581      2.00000
     19       2.7068      2.00000
     20       6.3496      0.00000
     21       6.8551      0.00000
     22       6.9651      0.00000
     23       8.7874      0.00000
     24      10.2321      0.00000
     25      10.7926      0.00000
     26      11.0799      0.00000
     27      11.5778      0.00000
     28      12.2788      0.00000
     29      12.5107      0.00000
     30      13.4892      0.00000
     31      17.3204      0.00000
     32      18.5682      0.00000

 k-point    22 :       0.4444    0.2222    0.1111
  band No.  band energies     occupation 
      1     -29.4190      2.00000
      2     -29.3259      2.00000
      3     -29.3034      2.00000
      4     -29.2431      2.00000
      5     -13.8694      2.00000
      6     -12.9112      2.00000
      7     -12.8602      2.00000
      8     -11.3203      2.00000
      9     -11.0600      2.00000
     10     -10.8802      2.00000
     11      -0.8512      2.00000
     12      -0.3298      2.00000
     13       0.1590      2.00000
     14       0.4706      2.00000
     15       0.5892      2.00000
     16       1.6575      2.00000
     17       2.0284      2.00000
     18       2.3120      2.00000
     19       2.6911      2.00000
     20       6.3801      0.00000
     21       7.1969      0.00000
     22       7.2695      0.00000
     23       8.8013      0.00000
     24      10.6147      0.00000
     25      11.1942      0.00000
     26      11.4451      0.00000
     27      11.9884      0.00000
     28      12.3356      0.00000
     29      12.5688      0.00000
     30      14.3724      0.00000
     31      15.7494      0.00000
     32      18.5133      0.00000

 k-point    23 :       0.3333    0.3333    0.1111
  band No.  band energies     occupation 
      1     -29.3933      2.00000
      2     -29.3496      2.00000
      3     -29.3037      2.00000
      4     -29.2507      2.00000
      5     -13.6937      2.00000
      6     -13.0579      2.00000
      7     -12.8467      2.00000
      8     -11.2936      2.00000
      9     -11.0552      2.00000
     10     -10.9249      2.00000
     11      -0.7583      2.00000
     12      -0.3295      2.00000
     13      -0.2977      2.00000
     14       0.4072      2.00000
     15       0.6797      2.00000
     16       1.4262      2.00000
     17       2.1605      2.00000
     18       2.2256      2.00000
     19       3.0077      2.00000
     20       6.8364      0.00000
     21       6.9215      0.00000
     22       7.2295      0.00000
     23       8.9891      0.00000
     24      10.8523      0.00000
     25      11.1127      0.00000
     26      11.6282      0.00000
     27      11.7445      0.00000
     28      12.3166      0.00000
     29      12.7190      0.00000
     30      13.9557      0.00000
     31      17.2750      0.00000
     32      17.4547      0.00000

 k-point    24 :       0.4444    0.3333    0.1111
  band No.  band energies     occupation 
      1     -29.3933      2.00000
      2     -29.3501      2.00000
      3     -29.3024      2.00000
      4     -29.2615      2.00000
      5     -13.6115      2.00000
      6     -13.0182      2.00000
      7     -12.8819      2.00000
      8     -11.2965      2.00000
      9     -11.0042      2.00000
     10     -10.9356      2.00000
     11      -0.9091      2.00000
     12      -0.7512      2.00000
     13      -0.3759      2.00000
     14       0.4229      2.00000
     15       0.5185      2.00000
     16       1.4502      2.00000
     17       2.0842      2.00000
     18       2.1924      2.00000
     19       3.1268      2.00000
     20       6.8961      0.00000
     21       7.2178      0.00000
     22       7.4593      0.00000
     23       9.0437      0.00000
     24      11.2357      0.00000
     25      11.4323      0.00000
     26      11.6487      0.00000
     27      12.0681      0.00000
     28      12.5089      0.00000
     29      12.8991      0.00000
     30      14.6191      0.00000
     31      15.9913      0.00000
     32      17.4018      0.00000

 k-point    25 :       0.4444    0.4444    0.1111
  band No.  band energies     occupation 
      1     -29.3722      2.00000
      2     -29.3645      2.00000
      3     -29.3016      2.00000
      4     -29.2792      2.00000
      5     -13.3735      2.00000
      6     -13.0766      2.00000
      7     -12.9823      2.00000
      8     -11.2723      2.00000
      9     -10.9768      2.00000
     10     -10.9573      2.00000
     11      -1.0366      2.00000
     12      -0.9803      2.00000
     13      -0.6747      2.00000
     14       0.4111      2.00000
     15       0.4472      2.00000
     16       1.3816      2.00000
     17       2.1336      2.00000
     18       2.1624      2.00000
     19       3.3274      2.00000
     20       7.2227      0.00000
     21       7.2360      0.00000
     22       7.6379      0.00000
     23       9.1135      0.00000
     24      11.3109      0.00000
     25      11.6799      0.00000
     26      11.7699      0.00000
     27      12.5078      0.00000
     28      12.5108      0.00000
     29      13.3803      0.00000
     30      14.9315      0.00000
     31      16.1930      0.00000
     32      16.2234      0.00000

 k-point    26 :       0.2222    0.2222    0.2222
  band No.  band energies     occupation 
      1     -29.3896      2.00000
      2     -29.3257      2.00000
      3     -29.3257      2.00000
      4     -29.2396      2.00000
      5     -13.7786      2.00000
      6     -12.9633      2.00000
      7     -12.9633      2.00000
      8     -11.2444      2.00000
      9     -11.2444      2.00000
     10     -10.9284      2.00000
     11      -0.4506      2.00000
     12       0.2344      2.00000
     13       0.2344      2.00000
     14       0.7112      2.00000
     15       0.7112      2.00000
     16       1.0036      2.00000
     17       2.4988      2.00000
     18       2.4988      2.00000
     19       2.7448      2.00000
     20       6.5667      0.00000
     21       6.6352      0.00000
     22       6.6352      0.00000
     23       9.5732      0.00000
     24       9.5732      0.00000
     25      10.7032      0.00000
     26      10.7032      0.00000
     27      11.1157      0.00000
     28      12.4153      0.00000
     29      12.4153      0.00000
     30      13.3774      0.00000
     31      17.9060      0.00000
     32      19.1022      0.00000

 k-point    27 :       0.3333    0.2222    0.2222
  band No.  band energies     occupation 
      1     -29.3938      2.00000
      2     -29.3319      2.00000
      3     -29.3246      2.00000
      4     -29.2452      2.00000
      5     -13.7001      2.00000
      6     -12.9523      2.00000
      7     -12.8841      2.00000
      8     -11.3331      2.00000
      9     -11.1580      2.00000
     10     -10.9189      2.00000
     11      -0.6516      2.00000
     12      -0.1304      2.00000
     13       0.2082      2.00000
     14       0.2868      2.00000
     15       0.4236      2.00000
     16       0.9425      2.00000
     17       2.4585      2.00000
     18       2.5272      2.00000
     19       2.8143      2.00000
     20       6.6688      0.00000
     21       7.0142      0.00000
     22       7.0245      0.00000
     23       9.5567      0.00000
     24      10.3539      0.00000
     25      11.0750      0.00000
     26      11.1653      0.00000
     27      11.4036      0.00000
     28      12.3307      0.00000
     29      12.5272      0.00000
     30      14.0056      0.00000
     31      17.1529      0.00000
     32      18.2542      0.00000

 k-point    28 :       0.4444    0.2222    0.2222
  band No.  band energies     occupation 
      1     -29.4038      2.00000
      2     -29.3258      2.00000
      3     -29.3239      2.00000
      4     -29.2517      2.00000
      5     -13.6817      2.00000
      6     -12.9048      2.00000
      7     -12.8268      2.00000
      8     -11.3966      2.00000
      9     -11.0562      2.00000
     10     -10.9589      2.00000
     11      -0.8621      2.00000
     12      -0.3867      2.00000
     13       0.0752      2.00000
     14       0.1354      2.00000
     15       0.3350      2.00000
     16       1.0051      2.00000
     17       2.4300      2.00000
     18       2.5162      2.00000
     19       2.8031      2.00000
     20       6.7083      0.00000
     21       7.3045      0.00000
     22       7.3259      0.00000
     23       9.5397      0.00000
     24      10.7712      0.00000
     25      11.3628      0.00000
     26      11.4877      0.00000
     27      11.8546      0.00000
     28      12.0593      0.00000
     29      12.7158      0.00000
     30      14.6572      0.00000
     31      16.0004      0.00000
     32      17.9130      0.00000

 k-point    29 :       0.3333    0.3333    0.2222
  band No.  band energies     occupation 
      1     -29.3816      2.00000
      2     -29.3485      2.00000
      3     -29.3258      2.00000
      4     -29.2550      2.00000
      5     -13.5256      2.00000
      6     -12.9604      2.00000
      7     -12.8289      2.00000
      8     -11.3603      2.00000
      9     -11.1881      2.00000
     10     -10.9539      2.00000
     11      -0.7483      2.00000
     12      -0.2891      2.00000
     13      -0.2185      2.00000
     14       0.0955      2.00000
     15       0.3123      2.00000
     16       0.6400      2.00000
     17       2.5178      2.00000
     18       2.6208      2.00000
     19       3.0393      2.00000
     20       7.0507      0.00000
     21       7.1010      0.00000
     22       7.2907      0.00000
     23       9.9048      0.00000
     24      10.8252      0.00000
     25      11.2777      0.00000
     26      11.3548      0.00000
     27      11.5203      0.00000
     28      12.2394      0.00000
     29      12.6797      0.00000
     30      14.4493      0.00000
     31      16.8334      0.00000
     32      17.8195      0.00000

 k-point    30 :       0.4444    0.3333    0.2222
  band No.  band energies     occupation 
      1     -29.3836      2.00000
      2     -29.3489      2.00000
      3     -29.3236      2.00000
      4     -29.2647      2.00000
      5     -13.4263      2.00000
      6     -12.9375      2.00000
      7     -12.8006      2.00000
      8     -11.4130      2.00000
      9     -11.1209      2.00000
     10     -11.0269      2.00000
     11      -0.8908      2.00000
     12      -0.6001      2.00000
     13      -0.3579      2.00000
     14       0.0745      2.00000
     15       0.1864      2.00000
     16       0.6460      2.00000
     17       2.5521      2.00000
     18       2.6304      2.00000
     19       3.1510      2.00000
     20       7.1124      0.00000
     21       7.3661      0.00000
     22       7.5192      0.00000
     23       9.9418      0.00000
     24      11.1877      0.00000
     25      11.4033      0.00000
     26      11.4896      0.00000
     27      11.7854      0.00000
     28      12.0549      0.00000
     29      12.9786      0.00000
     30      14.7092      0.00000
     31      16.3770      0.00000
     32      17.3779      0.00000

 k-point    31 :       0.4444    0.4444    0.2222
  band No.  band energies     occupation 
      1     -29.3685      2.00000
      2     -29.3634      2.00000
      3     -29.3226      2.00000
      4     -29.2764      2.00000
      5     -13.1881      2.00000
      6     -12.9599      2.00000
      7     -12.8643      2.00000
      8     -11.3912      2.00000
      9     -11.1467      2.00000
     10     -11.1011      2.00000
     11      -0.9891      2.00000
     12      -0.7672      2.00000
     13      -0.6690      2.00000
     14       0.0928      2.00000
     15       0.1298      2.00000
     16       0.5465      2.00000
     17       2.6325      2.00000
     18       2.6594      2.00000
     19       3.3526      2.00000
     20       7.3938      0.00000
     21       7.4036      0.00000
     22       7.7010      0.00000
     23       9.9982      0.00000
     24      11.1384      0.00000
     25      11.6104      0.00000
     26      11.6681      0.00000
     27      11.7938      0.00000
     28      12.1521      0.00000
     29      13.2935      0.00000
     30      14.6359      0.00000
     31      16.6536      0.00000
     32      16.8318      0.00000

 k-point    32 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -29.3690      2.00000
      2     -29.3474      2.00000
      3     -29.3474      2.00000
      4     -29.2625      2.00000
      5     -13.3237      2.00000
      6     -12.8290      2.00000
      7     -12.8290      2.00000
      8     -11.3596      2.00000
      9     -11.3596      2.00000
     10     -11.0410      2.00000
     11      -0.7574      2.00000
     12      -0.2765      2.00000
     13      -0.2765      2.00000
     14      -0.1378      2.00000
     15       0.0276      2.00000
     16       0.0276      2.00000
     17       2.8389      2.00000
     18       2.8389      2.00000
     19       3.1417      2.00000
     20       7.3360      0.00000
     21       7.3717      0.00000
     22       7.3718      0.00000
     23      10.7572      0.00000
     24      10.7572      0.00000
     25      11.1397      0.00000
     26      11.3646      0.00000
     27      11.3646      0.00000
     28      12.5417      0.00000
     29      12.5417      0.00000
     30      14.5495      0.00000
     31      16.7658      0.00000
     32      18.2959      0.00000

 k-point    33 :       0.4444    0.3333    0.3333
  band No.  band energies     occupation 
      1     -29.3719      2.00000
      2     -29.3483      2.00000
      3     -29.3466      2.00000
      4     -29.2693      2.00000
      5     -13.1806      2.00000
      6     -12.8461      2.00000
      7     -12.7242      2.00000
      8     -11.4904      2.00000
      9     -11.2855      2.00000
     10     -11.1571      2.00000
     11      -0.8973      2.00000
     12      -0.4881      2.00000
     13      -0.3584      2.00000
     14      -0.2609      2.00000
     15      -0.1282      2.00000
     16       0.0781      2.00000
     17       2.9002      2.00000
     18       3.0068      2.00000
     19       3.2339      2.00000
     20       7.4049      0.00000
     21       7.5746      0.00000
     22       7.5999      0.00000
     23      10.6758      0.00000
     24      10.9962      0.00000
     25      11.1632      0.00000
     26      11.3046      0.00000
     27      11.5021      0.00000
     28      12.4192      0.00000
     29      12.9683      0.00000
     30      14.4064      0.00000
     31      16.8884      0.00000
     32      17.6349      0.00000

 k-point    34 :       0.4444    0.4444    0.3333
  band No.  band energies     occupation 
      1     -29.3644      2.00000
      2     -29.3622      2.00000
      3     -29.3462      2.00000
      4     -29.2732      2.00000
      5     -12.9549      2.00000
      6     -12.7959      2.00000
      7     -12.7215      2.00000
      8     -11.5080      2.00000
      9     -11.3703      2.00000
     10     -11.2964      2.00000
     11      -0.9981      2.00000
     12      -0.6622      2.00000
     13      -0.4868      2.00000
     14      -0.2893      2.00000
     15      -0.1191      2.00000
     16      -0.1162      2.00000
     17       3.0926      2.00000
     18       3.1129      2.00000
     19       3.3839      2.00000
     20       7.6285      0.00000
     21       7.6355      0.00000
     22       7.7742      0.00000
     23      10.5690      0.00000
     24      10.9768      0.00000
     25      10.9863      0.00000
     26      11.2706      0.00000
     27      11.7032      0.00000
     28      12.6162      0.00000
     29      13.1490      0.00000
     30      14.1297      0.00000
     31      17.2689      0.00000
     32      17.4574      0.00000

 k-point    35 :       0.4444    0.4444    0.4444
  band No.  band energies     occupation 
      1     -29.3619      2.00000
      2     -29.3614      2.00000
      3     -29.3614      2.00000
      4     -29.2710      2.00000
      5     -12.7531      2.00000
      6     -12.6557      2.00000
      7     -12.6557      2.00000
      8     -11.5490      2.00000
      9     -11.5490      2.00000
     10     -11.4701      2.00000
     11      -1.0916      2.00000
     12      -0.6574      2.00000
     13      -0.6574      2.00000
     14      -0.3192      2.00000
     15      -0.2498      2.00000
     16      -0.2498      2.00000
     17       3.3636      2.00000
     18       3.3636      2.00000
     19       3.4193      2.00000
     20       7.8153      0.00000
     21       7.8252      0.00000
     22       7.8252      0.00000
     23      10.5480      0.00000
     24      10.5480      0.00000
     25      10.5558      0.00000
     26      11.6991      0.00000
     27      11.6991      0.00000
     28      13.0500      0.00000
     29      13.0500      0.00000
     30      13.8121      0.00000
     31      17.6992      0.00000
     32      17.8849      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
-11.649  -2.409  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -2.409  -2.035  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000 -14.767  -0.000   0.000 -14.491  -0.000   0.000
  0.000   0.000  -0.000 -14.767  -0.000  -0.000 -14.491  -0.000
 -0.000  -0.000   0.000  -0.000 -14.767   0.000  -0.000 -14.491
 -0.000  -0.000 -14.491  -0.000   0.000 -14.217  -0.000   0.000
  0.000   0.000  -0.000 -14.491  -0.000  -0.000 -14.217  -0.000
  0.000  -0.000   0.000  -0.000 -14.491   0.000  -0.000 -14.217
 -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  -0.016   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
 -0.016   0.386   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   8.558   0.000  -0.000  -7.004  -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   8.558   0.000  -0.000  -7.004  -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   8.558   0.000  -0.000  -7.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -7.004  -0.000   0.000   7.488   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  -7.004  -0.000   0.000   7.488   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  -7.004  -0.000   0.000   7.488   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   4.943   0.000   0.000   0.000  -0.000  -2.738  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   4.943   0.000  -0.000  -0.000  -0.000  -2.738  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   3.116   0.000   0.000  -0.000  -0.000  -1.717
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   4.943   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   3.116   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -2.738  -0.000  -0.000  -0.000   0.000   1.518   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -2.738  -0.000   0.000   0.000   0.000   1.518   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -1.717  -0.000  -0.000   0.000   0.000   0.947
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -2.738  -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  -1.717  -0.000  -0.000   0.000


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


    CHARGE:  cpu time    0.0099: real time    0.0100
    FORLOC:  cpu time    0.0003: real time    0.0003
    FORNL :  cpu time    0.0177: real time    0.0178
    STRESS:  cpu time    0.2299: real time    0.2310
    FORCOR:  cpu time    0.0034: real time    0.0034
    FORHAR:  cpu time    0.0008: real time    0.0009
    MIXING:  cpu time    0.0003: real time    0.0003
    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   233.56246   233.56246   233.56246
  Ewald    -863.09243  -863.09243  -863.09243    -0.00000     0.00000     0.00000
  Hartree   219.95999   219.95999   219.95999    -0.00000    -0.00000    -0.00000
  E(xc)    -176.12468  -176.12468  -176.12468    -0.00000    -0.00000    -0.00000
  Local      25.50781    25.50781    25.50781     0.00000     0.00000    -0.00000
  n-local  -142.40099  -139.96311  -137.40269    -0.44250    -0.36679    -0.26888
  augment    75.83642    75.83642    75.83642     0.00000    -0.00000    -0.00000
  Kinetic   615.98164   628.89370   633.96026    -2.68394    -3.12651    -1.91746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.00582     2.00582     2.00582     0.00000     0.00000    -0.00000
  in kB      53.96849    53.96849    53.96849     0.00000     0.00000    -0.00000
  external pressure =       53.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       59.55
      direct lattice vectors                 reciprocal lattice vectors
     3.905000000  0.000000000  0.000000000     0.256081946  0.000000000 -0.000000000
    -0.000000000  3.905000000  0.000000000     0.000000000  0.256081946  0.000000000
     0.000000000  0.000000000  3.905000000    -0.000000000 -0.000000000  0.256081946

  length of vectors
     3.905000000  3.905000000  3.905000000     0.256081946  0.256081946  0.256081946


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.277E-14 -.605E-16 -.101E-14   -.282E-14 -.561E-14 -.560E-14   0.256E-25 0.525E-25 -.132E-25   0.131E-13 -.490E-14 -.711E-14
   0.134E-12 0.275E-11 -.685E-13   -.796E-14 0.407E-14 0.126E-13   -.166E-25 0.415E-26 0.471E-26   0.797E-14 0.366E-13 0.511E-13
   0.115E-12 0.187E-11 -.116E-11   0.308E-14 0.461E-14 -.122E-13   0.124E-24 -.492E-24 0.594E-25   0.837E-14 0.238E-13 -.382E-13
   0.116E-12 0.146E-14 -.261E-12   0.594E-15 -.701E-14 0.224E-14   -.248E-24 -.942E-25 -.186E-24   0.667E-14 -.214E-13 0.213E-13
   0.745E-15 0.117E-12 0.119E-12   0.798E-14 0.250E-14 0.205E-14   -.226E-24 -.201E-24 -.298E-24   -.820E-14 0.216E-13 0.175E-13
 -----------------------------------------------------------------------------------------------
   0.370E-12 0.474E-11 -.137E-11   0.869E-15 -.144E-14 -.869E-15   -.340E-24 -.731E-24 -.433E-24   0.279E-13 0.557E-13 0.446E-13


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.000000
      1.95250      1.95250      1.95250         0.000000      0.000000      0.000000
      1.95250      1.95250      0.00000         0.000000     -0.000000      0.000000
      1.95250      0.00000      1.95250        -0.000000      0.000000     -0.000000
     -0.00000      1.95250      1.95250         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  =       -39.96213511 eV

  energy  without entropy=      -39.96213511  energy(sigma->0) =      -39.96213511



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


    POTLOK:  cpu time    0.0629: real time    0.0632


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




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


    WAVPRE:  cpu time    0.0028: real time    0.0049
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0042: real time    0.0043
    ORTHCH:  cpu time    0.0137: real time    0.0139
     LOOP+:  cpu time    7.5197: real time    7.5640


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


    POTLOK:  cpu time    0.0038: real time    0.0061
    SETDIJ:  cpu time    0.0587: real time    0.0591
     EDDAV:  cpu time    0.4762: real time    0.4788
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0095: real time    0.0096
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5485: real time    0.5539

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.8082832E+00  (-0.2145570E+01)
 number of electron      37.9999975 magnetization 
 augmentation part        7.1693952 magnetization 

 Broyden mixing:
  rms(total) = 0.86659E+00    rms(broyden)= 0.86648E+00
  rms(prec ) = 0.13535E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.51030759
  Ewald energy   TEWEN  =     -2540.11561187
  -Hartree energ DENC   =      -647.35063254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       153.93494088
  PAW double counting   =      4641.41781720    -4643.69549179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -408.17417228
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.77041842 eV

  energy without entropy =      -40.77041842  energy(sigma->0) =      -40.77041842


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




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


    POTLOK:  cpu time    0.0032: real time    0.0036
    SETDIJ:  cpu time    0.0585: real time    0.0587
     EDDAV:  cpu time    0.3911: real time    0.3928
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4626: real time    0.4649

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.7213238E+00  (-0.2194557E+00)
 number of electron      37.9999976 magnetization 
 augmentation part        7.0623446 magnetization 

 Broyden mixing:
  rms(total) = 0.26924E+00    rms(broyden)= 0.26922E+00
  rms(prec ) = 0.43102E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3491
  1.3491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.51030759
  Ewald energy   TEWEN  =     -2540.11561187
  -Hartree energ DENC   =      -671.12657678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.48953350
  PAW double counting   =      4368.02167638    -4369.61068099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -385.92016687
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.04909465 eV

  energy without entropy =      -40.04909465  energy(sigma->0) =      -40.04909465


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0032: real time    0.0035
    SETDIJ:  cpu time    0.0585: real time    0.0587
     EDDAV:  cpu time    0.5463: real time    0.5487
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0095: real time    0.0096
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6178: real time    0.6209

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) : 0.7775836E-01  (-0.4604297E-01)
 number of electron      37.9999976 magnetization 
 augmentation part        7.0348203 magnetization 

 Broyden mixing:
  rms(total) = 0.15592E+00    rms(broyden)= 0.15591E+00
  rms(prec ) = 0.23449E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9040
  1.3088  0.4992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.51030759
  Ewald energy   TEWEN  =     -2540.11561187
  -Hartree energ DENC   =      -679.15266132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.99666976
  PAW double counting   =      4247.69302370    -4248.84350577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -378.76198277
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.97133629 eV

  energy without entropy =      -39.97133629  energy(sigma->0) =      -39.97133629


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




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0033: real time    0.0036
    SETDIJ:  cpu time    0.0584: real time    0.0586
     EDDAV:  cpu time    0.6626: real time    0.6653
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7342: real time    0.7375

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) : 0.8748928E-02  (-0.7239430E-02)
 number of electron      37.9999976 magnetization 
 augmentation part        7.0602198 magnetization 

 Broyden mixing:
  rms(total) = 0.11523E+00    rms(broyden)= 0.11523E+00
  rms(prec ) = 0.12346E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1243
  1.3613  1.3613  0.6502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.51030759
  Ewald energy   TEWEN  =     -2540.11561187
  -Hartree energ DENC   =      -679.63685097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.06746278
  PAW double counting   =      4236.67219575    -4237.94889897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -378.21361607
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.96258736 eV

  energy without entropy =      -39.96258736  energy(sigma->0) =      -39.96258736


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0033: real time    0.0036
    SETDIJ:  cpu time    0.0585: real time    0.0587
     EDDAV:  cpu time    0.4239: real time    0.4258
       DOS:  cpu time    0.0003: real time    0.0004
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.4957: real time    0.4983

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1824710E-02  (-0.1113581E-02)
 number of electron      37.9999976 magnetization 
 augmentation part        7.0758191 magnetization 

 Broyden mixing:
  rms(total) = 0.82650E-01    rms(broyden)= 0.82650E-01
  rms(prec ) = 0.87264E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6134
  2.8145  1.8306  1.2430  0.5657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.51030759
  Ewald energy   TEWEN  =     -2540.11561187
  -Hartree energ DENC   =      -679.67222040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.08791031
  PAW double counting   =      4223.76716591    -4225.26705416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -377.97733385
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.96441207 eV

  energy without entropy =      -39.96441207  energy(sigma->0) =      -39.96441207


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0033: real time    0.0036
    SETDIJ:  cpu time    0.0584: real time    0.0587
     EDDAV:  cpu time    0.5552: real time    0.5576
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0098: real time    0.0098
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6270: real time    0.6301

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.1831046E-02  (-0.4541953E-03)
 number of electron      37.9999976 magnetization 
 augmentation part        7.0869873 magnetization 

 Broyden mixing:
  rms(total) = 0.78311E-02    rms(broyden)= 0.78302E-02
  rms(prec ) = 0.92525E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4399
  2.1867  2.1867  0.5694  1.2602  0.9963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.51030759
  Ewald energy   TEWEN  =     -2540.11561187
  -Hartree energ DENC   =      -679.46371799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.08955395
  PAW double counting   =      4216.78846961    -4218.77655322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -377.70111558
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.96624312 eV

  energy without entropy =      -39.96624312  energy(sigma->0) =      -39.96624312


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0032: real time    0.0036
    SETDIJ:  cpu time    0.0585: real time    0.0587
     EDDAV:  cpu time    0.5616: real time    0.5640
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6331: real time    0.6362

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.9956641E-05  (-0.8654292E-05)
 number of electron      37.9999976 magnetization 
 augmentation part        7.0864911 magnetization 

 Broyden mixing:
  rms(total) = 0.29837E-02    rms(broyden)= 0.29836E-02
  rms(prec ) = 0.39397E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6609
  2.8352  2.1591  2.1591  0.5688  1.2651  0.9781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.51030759
  Ewald energy   TEWEN  =     -2540.11561187
  -Hartree energ DENC   =      -679.46825139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.08954294
  PAW double counting   =      4216.05473332    -4218.03276893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -377.70660920
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.96623316 eV

  energy without entropy =      -39.96623316  energy(sigma->0) =      -39.96623316


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




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0033: real time    0.0037
    SETDIJ:  cpu time    0.0585: real time    0.0587
     EDDAV:  cpu time    0.5789: real time    0.5813
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0097: real time    0.0098
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6508: real time    0.6539

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.4714434E-06  (-0.1175683E-05)
 number of electron      37.9999976 magnetization 
 augmentation part        7.0865568 magnetization 

 Broyden mixing:
  rms(total) = 0.48384E-03    rms(broyden)= 0.48373E-03
  rms(prec ) = 0.80874E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5005
  2.7832  2.1240  2.1240  1.2684  0.9605  0.5687  0.6748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.51030759
  Ewald energy   TEWEN  =     -2540.11561187
  -Hartree energ DENC   =      -679.43728082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.08879216
  PAW double counting   =      4213.01818644    -4215.04368338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -377.68936815
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.96623363 eV

  energy without entropy =      -39.96623363  energy(sigma->0) =      -39.96623363


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




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0033: real time    0.0037
    SETDIJ:  cpu time    0.0586: real time    0.0588
     EDDAV:  cpu time    0.3709: real time    0.3724
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.4330: real time    0.4351

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.5035595E-06  (-0.1523064E-07)
 number of electron      37.9999976 magnetization 
 augmentation part        7.0865568 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.51030759
  Ewald energy   TEWEN  =     -2540.11561187
  -Hartree energ DENC   =      -679.44261419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.08909651
  PAW double counting   =      4213.09971515    -4215.12053953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -377.68901219
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.96623414 eV

  energy without entropy =      -39.96623414  energy(sigma->0) =      -39.96623414


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




 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 -35.9063       2 -54.1243       3 -70.5954       4 -70.5954       5 -70.5954



 E-fermi :   3.3054     XC(G=0): -10.9437     alpha+bet :-12.6818


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.9384      2.00000
      2     -29.9282      2.00000
      3     -29.9282      2.00000
      4     -29.9282      2.00000
      5     -14.2008      2.00000
      6     -13.2540      2.00000
      7     -13.2540      2.00000
      8     -11.9106      2.00000
      9     -11.9106      2.00000
     10     -11.9106      2.00000
     11       0.2625      2.00000
     12       0.2625      2.00000
     13       0.2625      2.00000
     14       1.9636      2.00000
     15       1.9636      2.00000
     16       1.9636      2.00000
     17       2.6675      2.00000
     18       2.6675      2.00000
     19       2.6675      2.00000
     20       4.7529      0.00000
     21       4.7529      0.00000
     22       4.7529      0.00000
     23       6.9064      0.00000
     24       6.9064      0.00000
     25       8.3768      0.00000
     26       8.3768      0.00000
     27       8.7533      0.00000
     28      11.1474      0.00000
     29      11.1474      0.00000
     30      11.1474      0.00000
     31      17.8273      0.00000
     32      19.2546      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.9655      2.00000
      2     -29.9280      2.00000
      3     -29.9280      2.00000
      4     -29.9053      2.00000
      5     -14.2032      2.00000
      6     -13.2669      2.00000
      7     -13.2506      2.00000
      8     -11.9063      2.00000
      9     -11.9063      2.00000
     10     -11.8320      2.00000
     11       0.1111      2.00000
     12       0.2593      2.00000
     13       0.2593      2.00000
     14       1.8094      2.00000
     15       1.8094      2.00000
     16       1.8635      2.00000
     17       2.3014      2.00000
     18       2.5901      2.00000
     19       2.5901      2.00000
     20       4.7689      0.00000
     21       5.0132      0.00000
     22       5.0132      0.00000
     23       6.9074      0.00000
     24       7.2647      0.00000
     25       8.5624      0.00000
     26       8.5808      0.00000
     27       9.0422      0.00000
     28      11.1158      0.00000
     29      11.2586      0.00000
     30      11.2586      0.00000
     31      17.7091      0.00000
     32      19.2410      0.00000

 k-point     3 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.9979      2.00000
      2     -29.9274      2.00000
      3     -29.9274      2.00000
      4     -29.8834      2.00000
      5     -14.2396      2.00000
      6     -13.2408      2.00000
      7     -13.2381      2.00000
      8     -11.8953      2.00000
      9     -11.8953      2.00000
     10     -11.6594      2.00000
     11      -0.2819      2.00000
     12       0.2563      2.00000
     13       0.2563      2.00000
     14       1.4505      2.00000
     15       1.4505      2.00000
     16       1.5955      2.00000
     17       1.6290      2.00000
     18       2.4686      2.00000
     19       2.4686      2.00000
     20       4.8102      0.00000
     21       5.5700      0.00000
     22       5.5700      0.00000
     23       6.9097      0.00000
     24       7.9571      0.00000
     25       9.0571      0.00000
     26       9.0933      0.00000
     27       9.8551      0.00000
     28      11.0347      0.00000
     29      11.5411      0.00000
     30      11.5411      0.00000
     31      17.2573      0.00000
     32      19.0291      0.00000

 k-point     4 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.0253      2.00000
      2     -29.9267      2.00000
      3     -29.9267      2.00000
      4     -29.8677      2.00000
      5     -14.3172      2.00000
      6     -13.2291      2.00000
      7     -13.1300      2.00000
      8     -11.8828      2.00000
      9     -11.8828      2.00000
     10     -11.4944      2.00000
     11      -0.7493      2.00000
     12       0.2680      2.00000
     13       0.2680      2.00000
     14       1.0119      2.00000
     15       1.0863      2.00000
     16       1.0863      2.00000
     17       1.3888      2.00000
     18       2.3748      2.00000
     19       2.3748      2.00000
     20       4.8584      0.00000
     21       6.1158      0.00000
     22       6.1158      0.00000
     23       6.9121      0.00000
     24       8.5606      0.00000
     25       9.6738      0.00000
     26       9.6808      0.00000
     27      10.9408      0.00000
     28      11.0436      0.00000
     29      11.8643      0.00000
     30      11.8643      0.00000
     31      16.1913      0.00000
     32      18.0731      0.00000

 k-point     5 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.0412      2.00000
      2     -29.9263      2.00000
      3     -29.9263      2.00000
      4     -29.8594      2.00000
      5     -14.3784      2.00000
      6     -13.2216      2.00000
      7     -13.0313      2.00000
      8     -11.8746      2.00000
      9     -11.8746      2.00000
     10     -11.4000      2.00000
     11      -1.0649      2.00000
     12       0.2961      2.00000
     13       0.2961      2.00000
     14       0.7085      2.00000
     15       0.8531      2.00000
     16       0.8531      2.00000
     17       1.2439      2.00000
     18       2.3239      2.00000
     19       2.3239      2.00000
     20       4.8905      0.00000
     21       6.4467      0.00000
     22       6.4467      0.00000
     23       6.9136      0.00000
     24       8.9022      0.00000
     25      10.0739      0.00000
     26      10.1081      0.00000
     27      10.8784      0.00000
     28      12.0761      0.00000
     29      12.0761      0.00000
     30      12.4396      0.00000
     31      14.5998      0.00000
     32      17.5307      0.00000

 k-point     6 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -29.9743      2.00000
      2     -29.9343      2.00000
      3     -29.9278      2.00000
      4     -29.8943      2.00000
      5     -14.1961      2.00000
      6     -13.2824      2.00000
      7     -13.2490      2.00000
      8     -11.9019      2.00000
      9     -11.8608      2.00000
     10     -11.8029      2.00000
     11       0.0152      2.00000
     12       0.1996      2.00000
     13       0.2569      2.00000
     14       1.4784      2.00000
     15       1.6829      2.00000
     16       1.9697      2.00000
     17       2.1630      2.00000
     18       2.3853      2.00000
     19       2.4893      2.00000
     20       4.9912      0.00000
     21       5.0593      0.00000
     22       5.1899      0.00000
     23       7.0834      0.00000
     24       7.4586      0.00000
     25       8.7573      0.00000
     26       8.7586      0.00000
     27       9.2781      0.00000
     28      11.1980      0.00000
     29      11.2646      0.00000
     30      11.3716      0.00000
     31      17.6460      0.00000
     32      18.8613      0.00000

 k-point     7 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -29.9972      2.00000
      2     -29.9362      2.00000
      3     -29.9272      2.00000
      4     -29.8794      2.00000
      5     -14.2088      2.00000
      6     -13.2819      2.00000
      7     -13.2252      2.00000
      8     -11.8907      2.00000
      9     -11.8395      2.00000
     10     -11.6591      2.00000
     11      -0.3272      2.00000
     12       0.1367      2.00000
     13       0.2557      2.00000
     14       0.9928      2.00000
     15       1.3670      2.00000
     16       1.6151      2.00000
     17       1.9437      2.00000
     18       2.2417      2.00000
     19       2.3312      2.00000
     20       5.0530      0.00000
     21       5.5801      0.00000
     22       5.6394      0.00000
     23       7.1465      0.00000
     24       8.1142      0.00000
     25       9.2255      0.00000
     26       9.2597      0.00000
     27       9.9645      0.00000
     28      11.1533      0.00000
     29      11.5332      0.00000
     30      11.6550      0.00000
     31      17.2607      0.00000
     32      18.5249      0.00000

 k-point     8 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1     -30.0211      2.00000
      2     -29.9344      2.00000
      3     -29.9265      2.00000
      4     -29.8685      2.00000
      5     -14.2657      2.00000
      6     -13.2346      2.00000
      7     -13.1672      2.00000
      8     -11.8780      2.00000
      9     -11.8290      2.00000
     10     -11.5095      2.00000
     11      -0.7667      2.00000
     12       0.0861      2.00000
     13       0.2700      2.00000
     14       0.5212      2.00000
     15       1.0258      2.00000
     16       1.2301      2.00000
     17       1.8085      2.00000
     18       2.1349      2.00000
     19       2.2177      2.00000
     20       5.0939      0.00000
     21       6.1193      0.00000
     22       6.1379      0.00000
     23       7.1576      0.00000
     24       8.7220      0.00000
     25       9.7856      0.00000
     26       9.8698      0.00000
     27      10.9693      0.00000
     28      11.0759      0.00000
     29      11.8665      0.00000
     30      12.0170      0.00000
     31      16.1803      0.00000
     32      18.0811      0.00000

 k-point     9 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1     -30.0358      2.00000
      2     -29.9327      2.00000
      3     -29.9260      2.00000
      4     -29.8628      2.00000
      5     -14.3174      2.00000
      6     -13.2119      2.00000
      7     -13.0910      2.00000
      8     -11.8696      2.00000
      9     -11.8216      2.00000
     10     -11.4234      2.00000
     11      -1.0728      2.00000
     12       0.0629      2.00000
     13       0.2425      2.00000
     14       0.3019      2.00000
     15       0.7991      2.00000
     16       1.0522      2.00000
     17       1.7061      2.00000
     18       2.0764      2.00000
     19       2.1592      2.00000
     20       5.1209      0.00000
     21       6.4471      0.00000
     22       6.4589      0.00000
     23       7.1587      0.00000
     24       9.0650      0.00000
     25      10.1744      0.00000
     26      10.3000      0.00000
     27      11.0239      0.00000
     28      11.7070      0.00000
     29      12.0860      0.00000
     30      12.7846      0.00000
     31      14.5898      0.00000
     32      17.5872      0.00000

 k-point    10 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -29.9993      2.00000
      2     -29.9495      2.00000
      3     -29.9266      2.00000
      4     -29.8744      2.00000
      5     -14.1516      2.00000
      6     -13.3445      2.00000
      7     -13.1907      2.00000
      8     -11.8790      2.00000
      9     -11.7413      2.00000
     10     -11.6337      2.00000
     11      -0.5069      2.00000
     12      -0.0959      2.00000
     13       0.2586      2.00000
     14       0.4235      2.00000
     15       1.1425      2.00000
     16       1.5160      2.00000
     17       1.8099      2.00000
     18       2.0891      2.00000
     19       2.2790      2.00000
     20       5.5297      0.00000
     21       5.6565      0.00000
     22       5.8916      0.00000
     23       7.4087      0.00000
     24       8.6397      0.00000
     25       9.5883      0.00000
     26       9.7830      0.00000
     27      10.3318      0.00000
     28      11.3970      0.00000
     29      11.5726      0.00000
     30      11.9207      0.00000
     31      17.1971      0.00000
     32      17.7212      0.00000

 k-point    11 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1     -30.0103      2.00000
      2     -29.9520      2.00000
      3     -29.9259      2.00000
      4     -29.8726      2.00000
      5     -14.1340      2.00000
      6     -13.3290      2.00000
      7     -13.1639      2.00000
      8     -11.8657      2.00000
      9     -11.7121      2.00000
     10     -11.5422      2.00000
     11      -0.8317      2.00000
     12      -0.3195      2.00000
     13      -0.0217      2.00000
     14       0.2781      2.00000
     15       0.8687      2.00000
     16       1.3118      2.00000
     17       1.7394      2.00000
     18       1.9100      2.00000
     19       2.3288      2.00000
     20       5.6094      0.00000
     21       6.1295      0.00000
     22       6.2625      0.00000
     23       7.5007      0.00000
     24       9.2273      0.00000
     25      10.0515      0.00000
     26      10.4163      0.00000
     27      10.9196      0.00000
     28      11.4206      0.00000
     29      11.8768      0.00000
     30      12.2913      0.00000
     31      16.1902      0.00000
     32      17.5462      0.00000

 k-point    12 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1     -30.0207      2.00000
      2     -29.9489      2.00000
      3     -29.9254      2.00000
      4     -29.8729      2.00000
      5     -14.1500      2.00000
      6     -13.2486      2.00000
      7     -13.1782      2.00000
      8     -11.8569      2.00000
      9     -11.7058      2.00000
     10     -11.4754      2.00000
     11      -1.0979      2.00000
     12      -0.5417      2.00000
     13      -0.1454      2.00000
     14       0.3187      2.00000
     15       0.6659      2.00000
     16       1.2171      2.00000
     17       1.7082      2.00000
     18       1.8220      2.00000
     19       2.3147      2.00000
     20       5.6290      0.00000
     21       6.4488      0.00000
     22       6.5378      0.00000
     23       7.5273      0.00000
     24       9.5682      0.00000
     25      10.4261      0.00000
     26      10.8519      0.00000
     27      11.2632      0.00000
     28      11.4018      0.00000
     29      12.1136      0.00000
     30      13.1520      0.00000
     31      14.6241      0.00000
     32      17.6540      0.00000

 k-point    13 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -30.0001      2.00000
      2     -29.9667      2.00000
      3     -29.9252      2.00000
      4     -29.8804      2.00000
      5     -13.9900      2.00000
      6     -13.4051      2.00000
      7     -13.1666      2.00000
      8     -11.8516      2.00000
      9     -11.6131      2.00000
     10     -11.5551      2.00000
     11      -0.9976      2.00000
     12      -0.6181      2.00000
     13      -0.5689      2.00000
     14       0.2997      2.00000
     15       0.6754      2.00000
     16       1.3474      2.00000
     17       1.6079      2.00000
     18       1.6509      2.00000
     19       2.6112      2.00000
     20       6.0917      0.00000
     21       6.1749      0.00000
     22       6.5030      0.00000
     23       7.6631      0.00000
     24       9.8382      0.00000
     25      10.3755      0.00000
     26      10.9681      0.00000
     27      11.1752      0.00000
     28      11.7778      0.00000
     29      11.9401      0.00000
     30      12.6230      0.00000
     31      16.1956      0.00000
     32      16.3587      0.00000

 k-point    14 :       0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1     -30.0003      2.00000
      2     -29.9671      2.00000
      3     -29.9247      2.00000
      4     -29.8877      2.00000
      5     -13.9173      2.00000
      6     -13.3744      2.00000
      7     -13.2229      2.00000
      8     -11.8423      2.00000
      9     -11.5947      2.00000
     10     -11.5159      2.00000
     11      -1.1645      2.00000
     12      -0.9921      2.00000
     13      -0.6492      2.00000
     14       0.3432      2.00000
     15       0.5187      2.00000
     16       1.3846      2.00000
     17       1.5145      2.00000
     18       1.5645      2.00000
     19       2.7214      2.00000
     20       6.1390      0.00000
     21       6.4516      0.00000
     22       6.7106      0.00000
     23       7.7181      0.00000
     24      10.2056      0.00000
     25      10.6919      0.00000
     26      10.9436      0.00000
     27      11.7074      0.00000
     28      11.8539      0.00000
     29      12.1509      0.00000
     30      13.3906      0.00000
     31      14.7738      0.00000
     32      16.4100      0.00000

 k-point    15 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1     -29.9838      2.00000
      2     -29.9780      2.00000
      3     -29.9243      2.00000
      4     -29.9015      2.00000
      5     -13.6964      2.00000
      6     -13.4399      2.00000
      7     -13.3384      2.00000
      8     -11.8327      2.00000
      9     -11.5318      2.00000
     10     -11.5258      2.00000
     11      -1.2903      2.00000
     12      -1.2439      2.00000
     13      -0.9005      2.00000
     14       0.3701      2.00000
     15       0.4181      2.00000
     16       1.3381      2.00000
     17       1.4948      2.00000
     18       1.5383      2.00000
     19       2.9055      2.00000
     20       6.4468      0.00000
     21       6.4588      0.00000
     22       6.8718      0.00000
     23       7.7841      0.00000
     24      10.6188      0.00000
     25      10.6862      0.00000
     26      10.9699      0.00000
     27      12.1584      0.00000
     28      12.1881      0.00000
     29      12.5377      0.00000
     30      13.7682      0.00000
     31      14.8124      0.00000
     32      15.1193      0.00000

 k-point    16 :       0.1111    0.1111    0.1111
  band No.  band energies     occupation 
      1     -29.9792      2.00000
      2     -29.9340      2.00000
      3     -29.9340      2.00000
      4     -29.8871      2.00000
      5     -14.1820      2.00000
      6     -13.2727      2.00000
      7     -13.2727      2.00000
      8     -11.8653      2.00000
      9     -11.8653      2.00000
     10     -11.7666      2.00000
     11      -0.0828      2.00000
     12       0.1988      2.00000
     13       0.1988      2.00000
     14       1.3920      2.00000
     15       1.3920      2.00000
     16       1.9305      2.00000
     17       2.0774      2.00000
     18       2.3484      2.00000
     19       2.3484      2.00000
     20       5.1528      0.00000
     21       5.2287      0.00000
     22       5.2287      0.00000
     23       7.4584      0.00000
     24       7.4584      0.00000
     25       8.9311      0.00000
     26       8.9311      0.00000
     27       9.4674      0.00000
     28      11.3342      0.00000
     29      11.3588      0.00000
     30      11.3588      0.00000
     31      17.5901      0.00000
     32      18.8578      0.00000

 k-point    17 :       0.2222    0.1111    0.1111
  band No.  band energies     occupation 
      1     -29.9960      2.00000
      2     -29.9378      2.00000
      3     -29.9334      2.00000
      4     -29.8767      2.00000
      5     -14.1756      2.00000
      6     -13.2794      2.00000
      7     -13.2473      2.00000
      8     -11.8771      2.00000
      9     -11.8177      2.00000
     10     -11.6493      2.00000
     11      -0.3821      2.00000
     12       0.0866      2.00000
     13       0.2000      2.00000
     14       0.9697      2.00000
     15       0.9926      2.00000
     16       1.6080      2.00000
     17       2.0596      2.00000
     18       2.1267      2.00000
     19       2.2516      2.00000
     20       5.2313      0.00000
     21       5.6482      0.00000
     22       5.6614      0.00000
     23       7.4568      0.00000
     24       8.1951      0.00000
     25       9.3722      0.00000
     26       9.4062      0.00000
     27      10.0269      0.00000
     28      11.3019      0.00000
     29      11.5783      0.00000
     30      11.7174      0.00000
     31      17.2366      0.00000
     32      18.3692      0.00000

 k-point    18 :       0.3333    0.1111    0.1111
  band No.  band energies     occupation 
      1     -30.0170      2.00000
      2     -29.9354      2.00000
      3     -29.9327      2.00000
      4     -29.8694      2.00000
      5     -14.2140      2.00000
      6     -13.2175      2.00000
      7     -13.2101      2.00000
      8     -11.8915      2.00000
      9     -11.7807      2.00000
     10     -11.5230      2.00000
     11      -0.7850      2.00000
     12      -0.0198      2.00000
     13       0.2147      2.00000
     14       0.4750      2.00000
     15       0.6191      2.00000
     16       1.5132      2.00000
     17       1.9231      2.00000
     18       1.9241      2.00000
     19       2.1602      2.00000
     20       5.2745      0.00000
     21       6.1438      0.00000
     22       6.1517      0.00000
     23       7.4519      0.00000
     24       8.8301      0.00000
     25       9.9016      0.00000
     26       9.9940      0.00000
     27      10.8554      0.00000
     28      11.2761      0.00000
     29      11.7761      0.00000
     30      12.2303      0.00000
     31      16.1683      0.00000
     32      18.0130      0.00000

 k-point    19 :       0.4444    0.1111    0.1111
  band No.  band energies     occupation 
      1     -30.0306      2.00000
      2     -29.9327      2.00000
      3     -29.9322      2.00000
      4     -29.8660      2.00000
      5     -14.2568      2.00000
      6     -13.1975      2.00000
      7     -13.1327      2.00000
      8     -11.9015      2.00000
      9     -11.7571      2.00000
     10     -11.4495      2.00000
     11      -1.0797      2.00000
     12      -0.0689      2.00000
     13       0.1755      2.00000
     14       0.2620      2.00000
     15       0.3915      2.00000
     16       1.5181      2.00000
     17       1.7762      2.00000
     18       1.8093      2.00000
     19       2.1106      2.00000
     20       5.3018      0.00000
     21       6.4578      0.00000
     22       6.4728      0.00000
     23       7.4451      0.00000
     24       9.1821      0.00000
     25      10.2858      0.00000
     26      10.3852      0.00000
     27      11.2032      0.00000
     28      11.6304      0.00000
     29      11.8521      0.00000
     30      13.0577      0.00000
     31      14.6005      0.00000
     32      17.6401      0.00000

 k-point    20 :       0.2222    0.2222    0.1111
  band No.  band energies     occupation 
      1     -29.9969      2.00000
      2     -29.9492      2.00000
      3     -29.9341      2.00000
      4     -29.8735      2.00000
      5     -14.1104      2.00000
      6     -13.3228      2.00000
      7     -13.2164      2.00000
      8     -11.8713      2.00000
      9     -11.7653      2.00000
     10     -11.6072      2.00000
     11      -0.5613      2.00000
     12      -0.0937      2.00000
     13       0.1527      2.00000
     14       0.4464      2.00000
     15       0.8624      2.00000
     16       1.2503      2.00000
     17       2.0173      2.00000
     18       2.0738      2.00000
     19       2.2820      2.00000
     20       5.6277      0.00000
     21       5.7350      0.00000
     22       5.9116      0.00000
     23       7.8052      0.00000
     24       8.6367      0.00000
     25       9.7177      0.00000
     26       9.8586      0.00000
     27      10.2824      0.00000
     28      11.5453      0.00000
     29      11.6191      0.00000
     30      12.0310      0.00000
     31      17.0797      0.00000
     32      17.7640      0.00000

 k-point    21 :       0.3333    0.2222    0.1111
  band No.  band energies     occupation 
      1     -30.0066      2.00000
      2     -29.9517      2.00000
      3     -29.9330      2.00000
      4     -29.8735      2.00000
      5     -14.0812      2.00000
      6     -13.3075      2.00000
      7     -13.1764      2.00000
      8     -11.8894      2.00000
      9     -11.7106      2.00000
     10     -11.5466      2.00000
     11      -0.8498      2.00000
     12      -0.3301      2.00000
     13       0.0003      2.00000
     14       0.1517      2.00000
     15       0.5539      2.00000
     16       1.2061      2.00000
     17       1.8449      2.00000
     18       1.9856      2.00000
     19       2.3370      2.00000
     20       5.7112      0.00000
     21       6.1723      0.00000
     22       6.2807      0.00000
     23       7.8827      0.00000
     24       9.2434      0.00000
     25      10.1580      0.00000
     26      10.4095      0.00000
     27      10.7985      0.00000
     28      11.5550      0.00000
     29      11.7586      0.00000
     30      12.5661      0.00000
     31      16.1663      0.00000
     32      17.4056      0.00000

 k-point    22 :       0.4444    0.2222    0.1111
  band No.  band energies     occupation 
      1     -30.0166      2.00000
      2     -29.9487      2.00000
      3     -29.9318      2.00000
      4     -29.8750      2.00000
      5     -14.0898      2.00000
      6     -13.2399      2.00000
      7     -13.1691      2.00000
      8     -11.9079      2.00000
      9     -11.6737      2.00000
     10     -11.5079      2.00000
     11      -1.1018      2.00000
     12      -0.5307      2.00000
     13      -0.1510      2.00000
     14       0.1931      2.00000
     15       0.3172      2.00000
     16       1.2813      2.00000
     17       1.6817      2.00000
     18       1.9457      2.00000
     19       2.3237      2.00000
     20       5.7369      0.00000
     21       6.4797      0.00000
     22       6.5543      0.00000
     23       7.8946      0.00000
     24       9.5977      0.00000
     25      10.5264      0.00000
     26      10.7356      0.00000
     27      11.2331      0.00000
     28      11.6160      0.00000
     29      11.7979      0.00000
     30      13.3913      0.00000
     31      14.7024      0.00000
     32      17.3967      0.00000

 k-point    23 :       0.3333    0.3333    0.1111
  band No.  band energies     occupation 
      1     -29.9968      2.00000
      2     -29.9665      2.00000
      3     -29.9320      2.00000
      4     -29.8811      2.00000
      5     -13.9347      2.00000
      6     -13.3726      2.00000
      7     -13.1587      2.00000
      8     -11.8858      2.00000
      9     -11.6558      2.00000
     10     -11.5535      2.00000
     11      -0.9963      2.00000
     12      -0.5760      2.00000
     13      -0.5657      2.00000
     14       0.1307      2.00000
     15       0.4370      2.00000
     16       1.0435      2.00000
     17       1.8016      2.00000
     18       1.8640      2.00000
     19       2.6164      2.00000
     20       6.1527      0.00000
     21       6.2302      0.00000
     22       6.5230      0.00000
     23       8.0653      0.00000
     24       9.8323      0.00000
     25      10.4529      0.00000
     26      10.8577      0.00000
     27      11.0512      0.00000
     28      11.5800      0.00000
     29      11.9627      0.00000
     30      12.9775      0.00000
     31      16.1406      0.00000
     32      16.3359      0.00000

 k-point    24 :       0.4444    0.3333    0.1111
  band No.  band energies     occupation 
      1     -29.9976      2.00000
      2     -29.9668      2.00000
      3     -29.9311      2.00000
      4     -29.8884      2.00000
      5     -13.8581      2.00000
      6     -13.3463      2.00000
      7     -13.1939      2.00000
      8     -11.8894      2.00000
      9     -11.6150      2.00000
     10     -11.5545      2.00000
     11      -1.1593      2.00000
     12      -0.9351      2.00000
     13      -0.6442      2.00000
     14       0.1670      2.00000
     15       0.2749      2.00000
     16       1.0488      2.00000
     17       1.7339      2.00000
     18       1.8344      2.00000
     19       2.7276      2.00000
     20       6.2055      0.00000
     21       6.4974      0.00000
     22       6.7301      0.00000
     23       8.1143      0.00000
     24      10.2011      0.00000
     25      10.7349      0.00000
     26      10.9194      0.00000
     27      11.3377      0.00000
     28      11.7432      0.00000
     29      12.1330      0.00000
     30      13.6079      0.00000
     31      14.9396      0.00000
     32      16.2931      0.00000

 k-point    25 :       0.4444    0.4444    0.1111
  band No.  band energies     occupation 
      1     -29.9828      2.00000
      2     -29.9777      2.00000
      3     -29.9306      2.00000
      4     -29.9006      2.00000
      5     -13.6372      2.00000
      6     -13.4019      2.00000
      7     -13.2986      2.00000
      8     -11.8715      2.00000
      9     -11.5854      2.00000
     10     -11.5707      2.00000
     11      -1.2756      2.00000
     12      -1.1697      2.00000
     13      -0.8984      2.00000
     14       0.1737      2.00000
     15       0.2155      2.00000
     16       0.9596      2.00000
     17       1.7767      2.00000
     18       1.8013      2.00000
     19       2.9142      2.00000
     20       6.5009      0.00000
     21       6.5129      0.00000
     22       6.8924      0.00000
     23       8.1771      0.00000
     24      10.6085      0.00000
     25      10.6164      0.00000
     26      11.0662      0.00000
     27      11.7383      0.00000
     28      11.7412      0.00000
     29      12.5963      0.00000
     30      13.8975      0.00000
     31      15.1335      0.00000
     32      15.1589      0.00000

 k-point    26 :       0.2222    0.2222    0.2222
  band No.  band energies     occupation 
      1     -29.9928      2.00000
      2     -29.9486      2.00000
      3     -29.9486      2.00000
      4     -29.8739      2.00000
      5     -14.0176      2.00000
      6     -13.2638      2.00000
      7     -13.2638      2.00000
      8     -11.8293      2.00000
      9     -11.8293      2.00000
     10     -11.5648      2.00000
     11      -0.7022      2.00000
     12      -0.0887      2.00000
     13      -0.0887      2.00000
     14       0.4550      2.00000
     15       0.4550      2.00000
     16       0.6318      2.00000
     17       2.1244      2.00000
     18       2.1244      2.00000
     19       2.3778      2.00000
     20       5.9043      0.00000
     21       5.9811      0.00000
     22       5.9811      0.00000
     23       8.6268      0.00000
     24       8.6268      0.00000
     25      10.0821      0.00000
     26      10.0821      0.00000
     27      10.3242      0.00000
     28      11.6740      0.00000
     29      11.6740      0.00000
     30      12.4650      0.00000
     31      16.7215      0.00000
     32      17.9266      0.00000

 k-point    27 :       0.3333    0.2222    0.2222
  band No.  band energies     occupation 
      1     -29.9971      2.00000
      2     -29.9530      2.00000
      3     -29.9478      2.00000
      4     -29.8773      2.00000
      5     -13.9454      2.00000
      6     -13.2727      2.00000
      7     -13.1892      2.00000
      8     -11.9098      2.00000
      9     -11.7499      2.00000
     10     -11.5519      2.00000
     11      -0.9019      2.00000
     12      -0.3919      2.00000
     13      -0.0891      2.00000
     14       0.0010      2.00000
     15       0.1528      2.00000
     16       0.6118      2.00000
     17       2.0967      2.00000
     18       2.1510      2.00000
     19       2.4432      2.00000
     20       6.0008      0.00000
     21       6.3158      0.00000
     22       6.3355      0.00000
     23       8.6097      0.00000
     24       9.3592      0.00000
     25      10.4252      0.00000
     26      10.4719      0.00000
     27      10.6668      0.00000
     28      11.5873      0.00000
     29      11.7818      0.00000
     30      13.0370      0.00000
     31      16.0344      0.00000
     32      17.1343      0.00000

 k-point    28 :       0.4444    0.2222    0.2222
  band No.  band energies     occupation 
      1     -30.0053      2.00000
      2     -29.9486      2.00000
      3     -29.9473      2.00000
      4     -29.8813      2.00000
      5     -13.9250      2.00000
      6     -13.2452      2.00000
      7     -13.1348      2.00000
      8     -11.9682      2.00000
      9     -11.6652      2.00000
     10     -11.5783      2.00000
     11      -1.1148      2.00000
     12      -0.5850      2.00000
     13      -0.2205      2.00000
     14      -0.1129      2.00000
     15       0.0201      2.00000
     16       0.6704      2.00000
     17       2.0752      2.00000
     18       2.1406      2.00000
     19       2.4347      2.00000
     20       6.0347      0.00000
     21       6.5774      0.00000
     22       6.6059      0.00000
     23       8.5932      0.00000
     24       9.7524      0.00000
     25      10.6544      0.00000
     26      10.8123      0.00000
     27      11.0917      0.00000
     28      11.3291      0.00000
     29      11.9630      0.00000
     30      13.6534      0.00000
     31      14.9639      0.00000
     32      16.8301      0.00000

 k-point    29 :       0.3333    0.3333    0.2222
  band No.  band energies     occupation 
      1     -29.9883      2.00000
      2     -29.9658      2.00000
      3     -29.9486      2.00000
      4     -29.8841      2.00000
      5     -13.7906      2.00000
      6     -13.2825      2.00000
      7     -13.1487      2.00000
      8     -11.9330      2.00000
      9     -11.7718      2.00000
     10     -11.5790      2.00000
     11      -0.9977      2.00000
     12      -0.5569      2.00000
     13      -0.4726      2.00000
     14      -0.1801      2.00000
     15       0.0675      2.00000
     16       0.3042      2.00000
     17       2.1563      2.00000
     18       2.2454      2.00000
     19       2.6484      2.00000
     20       6.3456      0.00000
     21       6.3969      0.00000
     22       6.5743      0.00000
     23       8.9358      0.00000
     24       9.8098      0.00000
     25      10.5808      0.00000
     26      10.6284      0.00000
     27      10.8255      0.00000
     28      11.5082      0.00000
     29      11.9291      0.00000
     30      13.4467      0.00000
     31      15.7605      0.00000
     32      16.7074      0.00000

 k-point    30 :       0.4444    0.3333    0.2222
  band No.  band energies     occupation 
      1     -29.9908      2.00000
      2     -29.9660      2.00000
      3     -29.9470      2.00000
      4     -29.8904      2.00000
      5     -13.6982      2.00000
      6     -13.2737      2.00000
      7     -13.1230      2.00000
      8     -11.9808      2.00000
      9     -11.7131      2.00000
     10     -11.6370      2.00000
     11      -1.1551      2.00000
     12      -0.7957      2.00000
     13      -0.6279      2.00000
     14      -0.1791      2.00000
     15      -0.0781      2.00000
     16       0.3106      2.00000
     17       2.1897      2.00000
     18       2.2560      2.00000
     19       2.7514      2.00000
     20       6.4017      0.00000
     21       6.6334      0.00000
     22       6.7804      0.00000
     23       8.9722      0.00000
     24      10.1817      0.00000
     25      10.6643      0.00000
     26      10.7748      0.00000
     27      11.0437      0.00000
     28      11.3422      0.00000
     29      12.2168      0.00000
     30      13.7024      0.00000
     31      15.3348      0.00000
     32      16.2979      0.00000

 k-point    31 :       0.4444    0.4444    0.2222
  band No.  band energies     occupation 
      1     -29.9803      2.00000
      2     -29.9769      2.00000
      3     -29.9463      2.00000
      4     -29.8983      2.00000
      5     -13.4813      2.00000
      6     -13.2949      2.00000
      7     -13.1917      2.00000
      8     -11.9646      2.00000
      9     -11.7321      2.00000
     10     -11.6957      2.00000
     11      -1.2682      2.00000
     12      -0.9569      2.00000
     13      -0.8931      2.00000
     14      -0.1573      2.00000
     15      -0.1144      2.00000
     16       0.1923      2.00000
     17       2.2609      2.00000
     18       2.2840      2.00000
     19       2.9371      2.00000
     20       6.6562      0.00000
     21       6.6657      0.00000
     22       6.9448      0.00000
     23       9.0353      0.00000
     24      10.4297      0.00000
     25      10.5970      0.00000
     26      10.9364      0.00000
     27      11.0109      0.00000
     28      11.4388      0.00000
     29      12.5232      0.00000
     30      13.6447      0.00000
     31      15.5976      0.00000
     32      15.7713      0.00000

 k-point    32 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -29.9795      2.00000
      2     -29.9649      2.00000
      3     -29.9649      2.00000
      4     -29.8890      2.00000
      5     -13.6142      2.00000
      6     -13.1602      2.00000
      7     -13.1602      2.00000
      8     -11.9236      2.00000
      9     -11.9236      2.00000
     10     -11.6508      2.00000
     11      -1.0305      2.00000
     12      -0.5435      2.00000
     13      -0.5435      2.00000
     14      -0.4186      2.00000
     15      -0.2187      2.00000
     16      -0.2187      2.00000
     17       2.4564      2.00000
     18       2.4564      2.00000
     19       2.7432      2.00000
     20       6.6020      0.00000
     21       6.6451      0.00000
     22       6.6451      0.00000
     23       9.7636      0.00000
     24       9.7636      0.00000
     25      10.4135      0.00000
     26      10.6489      0.00000
     27      10.6489      0.00000
     28      11.8083      0.00000
     29      11.8083      0.00000
     30      13.5525      0.00000
     31      15.7072      0.00000
     32      17.1889      0.00000

 k-point    33 :       0.4444    0.3333    0.3333
  band No.  band energies     occupation 
      1     -29.9826      2.00000
      2     -29.9655      2.00000
      3     -29.9644      2.00000
      4     -29.8933      2.00000
      5     -13.4832      2.00000
      6     -13.1895      2.00000
      7     -13.0613      2.00000
      8     -12.0416      2.00000
      9     -11.8552      2.00000
     10     -11.7479      2.00000
     11      -1.1813      2.00000
     12      -0.7129      2.00000
     13      -0.6230      2.00000
     14      -0.5267      2.00000
     15      -0.3766      2.00000
     16      -0.1849      2.00000
     17       2.5172      2.00000
     18       2.6113      2.00000
     19       2.8284      2.00000
     20       6.6678      0.00000
     21       6.8222      0.00000
     22       6.8507      0.00000
     23       9.7127      0.00000
     24      10.1499      0.00000
     25      10.4381      0.00000
     26      10.5613      0.00000
     27      10.6137      0.00000
     28      11.7018      0.00000
     29      12.2159      0.00000
     30      13.4355      0.00000
     31      15.8324      0.00000
     32      16.5491      0.00000

 k-point    34 :       0.4444    0.4444    0.3333
  band No.  band energies     occupation 
      1     -29.9775      2.00000
      2     -29.9761      2.00000
      3     -29.9641      2.00000
      4     -29.8955      2.00000
      5     -13.2815      2.00000
      6     -13.1436      2.00000
      7     -13.0658      2.00000
      8     -12.0570      2.00000
      9     -11.9278      2.00000
     10     -11.8654      2.00000
     11      -1.2962      2.00000
     12      -0.8867      2.00000
     13      -0.7120      2.00000
     14      -0.5617      2.00000
     15      -0.3724      2.00000
     16      -0.3708      2.00000
     17       2.6947      2.00000
     18       2.7127      2.00000
     19       2.9655      2.00000
     20       6.8699      0.00000
     21       6.8771      0.00000
     22       7.0057      0.00000
     23       9.7619      0.00000
     24      10.2677      0.00000
     25      10.2732      0.00000
     26      10.3899      0.00000
     27      10.6619      0.00000
     28      11.8895      0.00000
     29      12.3949      0.00000
     30      13.1865      0.00000
     31      16.1995      0.00000
     32      16.3920      0.00000

 k-point    35 :       0.4444    0.4444    0.4444
  band No.  band energies     occupation 
      1     -29.9759      2.00000
      2     -29.9755      2.00000
      3     -29.9755      2.00000
      4     -29.8937      2.00000
      5     -13.1029      2.00000
      6     -13.0126      2.00000
      7     -13.0126      2.00000
      8     -12.0877      2.00000
      9     -12.0877      2.00000
     10     -12.0173      2.00000
     11      -1.4007      2.00000
     12      -0.8821      2.00000
     13      -0.8821      2.00000
     14      -0.5671      2.00000
     15      -0.5055      2.00000
     16      -0.5055      2.00000
     17       2.9461      2.00000
     18       2.9461      2.00000
     19       2.9978      2.00000
     20       7.0387      0.00000
     21       7.0485      0.00000
     22       7.0485      0.00000
     23       9.8787      0.00000
     24       9.8787      0.00000
     25       9.8919      0.00000
     26      10.6448      0.00000
     27      10.6448      0.00000
     28      12.3064      0.00000
     29      12.3064      0.00000
     30      12.8956      0.00000
     31      16.6175      0.00000
     32      16.8100      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
-11.538  -2.641  -0.000   0.000   0.000  -0.000   0.000   0.000
 -2.641  -1.850  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000 -14.869  -0.000   0.000 -14.589  -0.000   0.000
  0.000   0.000  -0.000 -14.869  -0.000  -0.000 -14.589  -0.000
  0.000   0.000   0.000  -0.000 -14.869   0.000  -0.000 -14.589
 -0.000  -0.000 -14.589  -0.000   0.000 -14.313  -0.000   0.000
  0.000   0.000  -0.000 -14.589  -0.000  -0.000 -14.313  -0.000
  0.000   0.000   0.000  -0.000 -14.589   0.000  -0.000 -14.313
  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
  1.997  -0.018   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
 -0.018   0.359   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   7.796   0.000  -0.000  -6.223  -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   7.796   0.000  -0.000  -6.223  -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   7.796   0.000  -0.000  -6.223   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -6.223  -0.000   0.000   6.687   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  -6.223  -0.000   0.000   6.687   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  -6.223  -0.000   0.000   6.687   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   4.151   0.000   0.000   0.000  -0.000  -2.285  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   4.151   0.000  -0.000  -0.000  -0.000  -2.285  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   2.609   0.000   0.000  -0.000  -0.000  -1.429
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   4.151   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   2.609   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -2.285  -0.000  -0.000  -0.000   0.000   1.259   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -2.285  -0.000   0.000   0.000   0.000   1.259   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -1.429  -0.000  -0.000   0.000   0.000   0.784
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -2.285  -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  -1.429  -0.000  -0.000   0.000


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


    CHARGE:  cpu time    0.0097: real time    0.0097
    FORLOC:  cpu time    0.0002: real time    0.0002
    FORNL :  cpu time    0.0176: real time    0.0177
    STRESS:  cpu time    0.2241: real time    0.2251
    FORCOR:  cpu time    0.0031: real time    0.0031
    FORHAR:  cpu time    0.0009: real time    0.0009
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   220.51031   220.51031   220.51031
  Ewald    -846.70592  -846.70592  -846.70592    -0.00000     0.00000     0.00000
  Hartree   226.48185   226.48185   226.48185    -0.00000    -0.00000    -0.00000
  E(xc)    -175.37648  -175.37648  -175.37648     0.00000    -0.00000     0.00000
  Local      14.88689    14.88689    14.88689     0.00000     0.00000    -0.00000
  n-local  -142.19084  -140.09040  -137.83169    -0.38516    -0.31414    -0.23222
  augment    75.95494    75.95494    75.95494    -0.00000     0.00000    -0.00000
  Kinetic   612.90406   624.94303   629.66670    -2.53378    -2.92802    -1.80606
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.78146    -1.78146    -1.78146     0.00000     0.00000    -0.00000
  in kB     -45.25312   -45.25312   -45.25312     0.00000     0.00000    -0.00000
  external pressure =      -45.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       63.07
      direct lattice vectors                 reciprocal lattice vectors
     3.980574458  0.000000000  0.000000000     0.251220021  0.000000000 -0.000000000
    -0.000000000  3.980574458  0.000000000    -0.000000000  0.251220021 -0.000000000
     0.000000000  0.000000000  3.980574458    -0.000000000 -0.000000000  0.251220021

  length of vectors
     3.980574458  3.980574458  3.980574458     0.251220021  0.251220021  0.251220021


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.259E-14 0.273E-15 -.184E-14   -.526E-14 -.183E-14 -.258E-14   -.325E-27 -.258E-27 -.576E-27   0.613E-15 -.134E-13 -.739E-14
   0.130E-12 0.278E-11 -.480E-13   0.102E-13 -.190E-14 -.810E-14   -.390E-25 0.344E-25 -.561E-25   0.735E-14 0.429E-13 0.503E-13
   0.116E-12 0.187E-11 -.115E-11   0.527E-15 0.670E-14 0.601E-14   -.605E-26 0.387E-26 -.202E-27   0.175E-13 0.157E-13 -.414E-13
   0.117E-12 0.384E-14 -.240E-12   0.525E-14 -.159E-14 0.267E-14   0.229E-25 0.255E-26 0.102E-25   0.103E-13 -.280E-13 0.160E-13
   -.250E-14 0.119E-12 0.122E-12   -.110E-13 -.139E-15 0.254E-14   -.723E-26 -.916E-26 -.207E-25   -.470E-14 0.220E-13 0.180E-13
 -----------------------------------------------------------------------------------------------
   0.358E-12 0.478E-11 -.131E-11   -.265E-15 0.125E-14 0.547E-15   -.298E-25 0.314E-25 -.674E-25   0.311E-13 0.391E-13 0.355E-13


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.99029      1.99029      1.99029        -0.000000     -0.000000     -0.000000
      1.99029      1.99029      0.00000         0.000000     -0.000000      0.000000
      1.99029      0.00000      1.99029        -0.000000      0.000000     -0.000000
     -0.00000      1.99029      1.99029         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  =       -39.96623414 eV

  energy  without entropy=      -39.96623414  energy(sigma->0) =      -39.96623414

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.4099031E-02-0.410E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.4915950E+02 0.492E+02


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


    POTLOK:  cpu time    0.0622: real time    0.0626


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


 Steepest descent step on ions:
 trial-energy change:   -0.004099  1 .order   -0.006513   -0.116458    0.103431
  (g-gl).g = 0.116E+00      g.g   = 0.116E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.377E-59   g(Stress)= 0.116E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.51316  (harmonic =   0.52962) maximal distance =0.00000000
 next E    =   -39.991690   (d E  =  -0.02955)


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


    WAVPRE:  cpu time    0.0015: real time    0.0031
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0041: real time    0.0041
    ORTHCH:  cpu time    0.0116: real time    0.0117
     LOOP+:  cpu time    5.6101: real time    5.6456


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


    POTLOK:  cpu time    0.0037: real time    0.0060
    SETDIJ:  cpu time    0.0585: real time    0.0587
     EDDAV:  cpu time    0.4971: real time    0.4992
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0094: real time    0.0094
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5689: real time    0.5738

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.2156177E+00  (-0.5063358E+00)
 number of electron      37.9999985 magnetization 
 augmentation part        7.0516330 magnetization 

 Broyden mixing:
  rms(total) = 0.43497E+00    rms(broyden)= 0.43492E+00
  rms(prec ) = 0.66916E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963681
  Ewald energy   TEWEN  =     -2563.81293469
  -Hartree energ DENC   =      -685.78433506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.54979376
  PAW double counting   =      4212.99933530    -4215.01691223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -355.55885966
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.18185138 eV

  energy without entropy =      -40.18185138  energy(sigma->0) =      -40.18185138


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0033: real time    0.0036
    SETDIJ:  cpu time    0.0604: real time    0.0607
     EDDAV:  cpu time    0.3854: real time    0.3872
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4588: real time    0.4613

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1691026E+00  (-0.5331439E-01)
 number of electron      37.9999985 magnetization 
 augmentation part        7.1024586 magnetization 

 Broyden mixing:
  rms(total) = 0.13114E+00    rms(broyden)= 0.13113E+00
  rms(prec ) = 0.21730E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3275
  1.3275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963681
  Ewald energy   TEWEN  =     -2563.81293469
  -Hartree energ DENC   =      -674.00432705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.77384617
  PAW double counting   =      4349.51070452    -4351.82437878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -366.09772013
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.01274876 eV

  energy without entropy =      -40.01274876  energy(sigma->0) =      -40.01274876


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




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


    POTLOK:  cpu time    0.0032: real time    0.0036
    SETDIJ:  cpu time    0.0584: real time    0.0587
     EDDAV:  cpu time    0.5015: real time    0.5038
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0094: real time    0.0095
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5730: real time    0.5759

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.1911382E-01  (-0.1287014E-01)
 number of electron      37.9999985 magnetization 
 augmentation part        7.1211951 magnetization 

 Broyden mixing:
  rms(total) = 0.61454E-01    rms(broyden)= 0.61451E-01
  rms(prec ) = 0.11713E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9427
  1.3251  0.5603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963681
  Ewald energy   TEWEN  =     -2563.81293469
  -Hartree energ DENC   =      -670.24832232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.54359533
  PAW double counting   =      4402.33559821    -4404.86026414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -369.39336853
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.99363494 eV

  energy without entropy =      -39.99363494  energy(sigma->0) =      -39.99363494


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0034: real time    0.0037
    SETDIJ:  cpu time    0.0585: real time    0.0587
     EDDAV:  cpu time    0.6684: real time    0.6712
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0095: real time    0.0096
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7401: real time    0.7435

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) : 0.3064677E-02  (-0.2471365E-02)
 number of electron      37.9999985 magnetization 
 augmentation part        7.1076685 magnetization 

 Broyden mixing:
  rms(total) = 0.33327E-01    rms(broyden)= 0.33324E-01
  rms(prec ) = 0.39522E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8868
  1.3309  0.6648  0.6648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963681
  Ewald energy   TEWEN  =     -2563.81293469
  -Hartree energ DENC   =      -669.82666022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.49421034
  PAW double counting   =      4406.90517161    -4409.37801267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -369.81440583
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.99057026 eV

  energy without entropy =      -39.99057026  energy(sigma->0) =      -39.99057026


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0032: real time    0.0035
    SETDIJ:  cpu time    0.0585: real time    0.0587
     EDDAV:  cpu time    0.4761: real time    0.4781
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5476: real time    0.5503

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.3021910E-03  (-0.2020972E-03)
 number of electron      37.9999985 magnetization 
 augmentation part        7.1019383 magnetization 

 Broyden mixing:
  rms(total) = 0.29179E-01    rms(broyden)= 0.29179E-01
  rms(prec ) = 0.32073E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5705
  2.2401  2.2401  1.2315  0.5704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963681
  Ewald energy   TEWEN  =     -2563.81293469
  -Hartree energ DENC   =      -669.75527110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.48292207
  PAW double counting   =      4408.36571971    -4410.76280379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -369.95056585
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.99087245 eV

  energy without entropy =      -39.99087245  energy(sigma->0) =      -39.99087245


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0033: real time    0.0037
    SETDIJ:  cpu time    0.0586: real time    0.0587
     EDDAV:  cpu time    0.5719: real time    0.5742
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0094: real time    0.0095
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6435: real time    0.6464

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.5472131E-03  (-0.1339570E-03)
 number of electron      37.9999985 magnetization 
 augmentation part        7.0948917 magnetization 

 Broyden mixing:
  rms(total) = 0.26375E-02    rms(broyden)= 0.26365E-02
  rms(prec ) = 0.34400E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4340
  2.1983  2.1983  1.2632  0.5733  0.9369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963681
  Ewald energy   TEWEN  =     -2563.81293469
  -Hartree energ DENC   =      -669.95457316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.48755655
  PAW double counting   =      4405.13433354    -4407.29401437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -369.99384874
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.99141967 eV

  energy without entropy =      -39.99141967  energy(sigma->0) =      -39.99141967


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0032: real time    0.0035
    SETDIJ:  cpu time    0.0585: real time    0.0587
     EDDAV:  cpu time    0.3258: real time    0.3272
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0095: real time    0.0095
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3973: real time    0.3994

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.3505485E-05  (-0.1942118E-05)
 number of electron      37.9999985 magnetization 
 augmentation part        7.0953518 magnetization 

 Broyden mixing:
  rms(total) = 0.13222E-02    rms(broyden)= 0.13222E-02
  rms(prec ) = 0.17573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6151
  2.4805  2.4805  1.9116  0.5726  1.2856  0.9594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963681
  Ewald energy   TEWEN  =     -2563.81293469
  -Hartree energ DENC   =      -669.91067748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.48486390
  PAW double counting   =      4406.50389374    -4408.66207838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -370.03654445
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.99141616 eV

  energy without entropy =      -39.99141616  energy(sigma->0) =      -39.99141616


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0033: real time    0.0036
    SETDIJ:  cpu time    0.0585: real time    0.0587
     EDDAV:  cpu time    0.6038: real time    0.6074
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0095: real time    0.0096
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6755: real time    0.6798

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.2028600E-05  (-0.2068884E-06)
 number of electron      37.9999985 magnetization 
 augmentation part        7.0954493 magnetization 

 Broyden mixing:
  rms(total) = 0.24627E-03    rms(broyden)= 0.24625E-03
  rms(prec ) = 0.36418E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4277
  2.4504  2.4504  1.9682  1.2853  0.9562  0.5726  0.3109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963681
  Ewald energy   TEWEN  =     -2563.81293469
  -Hartree energ DENC   =      -669.91989701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.48507748
  PAW double counting   =      4407.75374250    -4409.89259358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -370.04687409
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.99141819 eV

  energy without entropy =      -39.99141819  energy(sigma->0) =      -39.99141819


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0032: real time    0.0036
    SETDIJ:  cpu time    0.0585: real time    0.0587
     EDDAV:  cpu time    0.1406: real time    0.1412
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2024: real time    0.2037

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.9203495E-07  (-0.2475294E-08)
 number of electron      37.9999985 magnetization 
 augmentation part        7.0954493 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963681
  Ewald energy   TEWEN  =     -2563.81293469
  -Hartree energ DENC   =      -669.91905495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.48501301
  PAW double counting   =      4407.80474010    -4409.94436150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -370.04688127
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.99141810 eV

  energy without entropy =      -39.99141810  energy(sigma->0) =      -39.99141810


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




 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 -35.5959       2 -53.7876       3 -70.4013       4 -70.4013       5 -70.4013



 E-fermi :   3.4300     XC(G=0): -11.0882     alpha+bet :-13.0400


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.6454      2.00000
      2     -29.6266      2.00000
      3     -29.6266      2.00000
      4     -29.6266      2.00000
      5     -14.0998      2.00000
      6     -13.1258      2.00000
      7     -13.1258      2.00000
      8     -11.6268      2.00000
      9     -11.6268      2.00000
     10     -11.6268      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       5.0102      0.00000
     21       5.0102      0.00000
     22       5.0102      0.00000
     23       7.3017      0.00000
     24       7.3017      0.00000
     25       8.6091      0.00000
     26       8.6091      0.00000
     27       9.1912      0.00000
     28      11.4742      0.00000
     29      11.4742      0.00000
     30      11.4742      0.00000
     31      18.5170      0.00000
     32      19.8408      0.00000

 k-point     2 :       0.1111    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.6728      2.00000
      2     -29.6263      2.00000
      3     -29.6263      2.00000
      4     -29.6040      2.00000
      5     -14.1023      2.00000
      6     -13.1356      2.00000
      7     -13.1219      2.00000
      8     -11.6219      2.00000
      9     -11.6219      2.00000
     10     -11.5452      2.00000
     11       0.2819      2.00000
     12       0.4331      2.00000
     13       0.4331      2.00000
     14       1.9632      2.00000
     15       1.9632      2.00000
     16       2.0174      2.00000
     17       2.5067      2.00000
     18       2.8039      2.00000
     19       2.8039      2.00000
     20       5.0275      0.00000
     21       5.2826      0.00000
     22       5.2826      0.00000
     23       7.3033      0.00000
     24       7.6716      0.00000
     25       8.8027      0.00000
     26       8.8214      0.00000
     27       9.4828      0.00000
     28      11.4390      0.00000
     29      11.5909      0.00000
     30      11.5909      0.00000
     31      18.3737      0.00000
     32      19.8241      0.00000

 k-point     3 :       0.2222    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.7086      2.00000
      2     -29.6256      2.00000
      3     -29.6256      2.00000
      4     -29.5801      2.00000
      5     -14.1415      2.00000
      6     -13.1112      2.00000
      7     -13.0964      2.00000
      8     -11.6097      2.00000
      9     -11.6097      2.00000
     10     -11.3644      2.00000
     11      -0.1265      2.00000
     12       0.4231      2.00000
     13       0.4231      2.00000
     14       1.5949      2.00000
     15       1.5949      2.00000
     16       1.7708      2.00000
     17       1.7771      2.00000
     18       2.6774      2.00000
     19       2.6774      2.00000
     20       5.0722      0.00000
     21       5.8660      0.00000
     22       5.8660      0.00000
     23       7.3066      0.00000
     24       8.3901      0.00000
     25       9.3247      0.00000
     26       9.3550      0.00000
     27      10.2986      0.00000
     28      11.3489      0.00000
     29      11.8873      0.00000
     30      11.8873      0.00000
     31      17.8788      0.00000
     32      19.6398      0.00000

 k-point     4 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.7394      2.00000
      2     -29.6248      2.00000
      3     -29.6248      2.00000
      4     -29.5627      2.00000
      5     -14.2249      2.00000
      6     -13.0985      2.00000
      7     -12.9728      2.00000
      8     -11.5956      2.00000
      9     -11.5956      2.00000
     10     -11.1898      2.00000
     11      -0.6149      2.00000
     12       0.4256      2.00000
     13       0.4256      2.00000
     14       1.1731      2.00000
     15       1.2240      2.00000
     16       1.2240      2.00000
     17       1.5189      2.00000
     18       2.5795      2.00000
     19       2.5795      2.00000
     20       5.1245      0.00000
     21       6.4393      0.00000
     22       6.4393      0.00000
     23       7.3097      0.00000
     24       9.0198      0.00000
     25       9.9664      0.00000
     26       9.9811      0.00000
     27      11.2445      0.00000
     28      11.4898      0.00000
     29      12.2259      0.00000
     30      12.2259      0.00000
     31      16.7629      0.00000
     32      18.5953      0.00000

 k-point     5 :       0.4444    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.7573      2.00000
      2     -29.6243      2.00000
      3     -29.6243      2.00000
      4     -29.5535      2.00000
      5     -14.2902      2.00000
      6     -13.0903      2.00000
      7     -12.8625      2.00000
      8     -11.5864      2.00000
      9     -11.5864      2.00000
     10     -11.0891      2.00000
     11      -0.9461      2.00000
     12       0.4464      2.00000
     13       0.4464      2.00000
     14       0.8592      2.00000
     15       0.9886      2.00000
     16       0.9886      2.00000
     17       1.3672      2.00000
     18       2.5267      2.00000
     19       2.5267      2.00000
     20       5.1595      0.00000
     21       6.7879      0.00000
     22       6.7879      0.00000
     23       7.3115      0.00000
     24       9.3778      0.00000
     25      10.3757      0.00000
     26      10.4462      0.00000
     27      11.1752      0.00000
     28      12.4475      0.00000
     29      12.4475      0.00000
     30      12.8970      0.00000
     31      15.1096      0.00000
     32      18.0312      0.00000

 k-point     6 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1     -29.6825      2.00000
      2     -29.6335      2.00000
      3     -29.6261      2.00000
      4     -29.5916      2.00000
      5     -14.0945      2.00000
      6     -13.1501      2.00000
      7     -13.1185      2.00000
      8     -11.6170      2.00000
      9     -11.5769      2.00000
     10     -11.5130      2.00000
     11       0.1784      2.00000
     12       0.3733      2.00000
     13       0.4281      2.00000
     14       1.6226      2.00000
     15       1.8313      2.00000
     16       2.1294      2.00000
     17       2.3640      2.00000
     18       2.5887      2.00000
     19       2.7008      2.00000
     20       5.2596      0.00000
     21       5.3318      0.00000
     22       5.4672      0.00000
     23       7.4855      0.00000
     24       7.8711      0.00000
     25       9.0053      0.00000
     26       9.0057      0.00000
     27       9.7203      0.00000
     28      11.5250      0.00000
     29      11.5958      0.00000
     30      11.7113      0.00000
     31      18.2992      0.00000
     32      19.4465      0.00000

 k-point     7 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -29.7078      2.00000
      2     -29.6358      2.00000
      3     -29.6253      2.00000
      4     -29.5754      2.00000
      5     -14.1084      2.00000
      6     -13.1438      2.00000
      7     -13.0903      2.00000
      8     -11.6045      2.00000
      9     -11.5537      2.00000
     10     -11.3631      2.00000
     11      -0.1768      2.00000
     12       0.3007      2.00000
     13       0.4198      2.00000
     14       1.1312      2.00000
     15       1.5061      2.00000
     16       1.7851      2.00000
     17       2.1059      2.00000
     18       2.4391      2.00000
     19       2.5379      2.00000
     20       5.3260      0.00000
     21       5.8771      0.00000
     22       5.9375      0.00000
     23       7.5516      0.00000
     24       8.5504      0.00000
     25       9.4941      0.00000
     26       9.5296      0.00000
     27      10.4042      0.00000
     28      11.4738      0.00000
     29      11.8778      0.00000
     30      12.0141      0.00000
     31      17.8783      0.00000
     32      19.1152      0.00000

 k-point     8 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1     -29.7346      2.00000
      2     -29.6337      2.00000
      3     -29.6245      2.00000
      4     -29.5636      2.00000
      5     -14.1700      2.00000
      6     -13.0991      2.00000
      7     -13.0139      2.00000
      8     -11.5901      2.00000
      9     -11.5414      2.00000
     10     -11.2058      2.00000
     11      -0.6337      2.00000
     12       0.2328      2.00000
     13       0.4247      2.00000
     14       0.6583      2.00000
     15       1.1589      2.00000
     16       1.3819      2.00000
     17       1.9637      2.00000
     18       2.3280      2.00000
     19       2.4201      2.00000
     20       5.3705      0.00000
     21       6.4432      0.00000
     22       6.4610      0.00000
     23       7.5637      0.00000
     24       9.1837      0.00000
     25      10.0767      0.00000
     26      10.1799      0.00000
     27      11.3872      0.00000
     28      11.3903      0.00000
     29      12.2276      0.00000
     30      12.4081      0.00000
     31      16.7474      0.00000
     32      18.6153      0.00000

 k-point     9 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1     -29.7510      2.00000
      2     -29.6317      2.00000
      3     -29.6240      2.00000
      4     -29.5574      2.00000
      5     -14.2255      2.00000
      6     -13.0783      2.00000
      7     -12.9238      2.00000
      8     -11.5807      2.00000
      9     -11.5330      2.00000
     10     -11.1147      2.00000
     11      -0.9541      2.00000
     12       0.1858      2.00000
     13       0.3903      2.00000
     14       0.4490      2.00000
     15       0.9305      2.00000
     16       1.1965      2.00000
     17       1.8586      2.00000
     18       2.2663      2.00000
     19       2.3596      2.00000
     20       5.4000      0.00000
     21       6.7884      0.00000
     22       6.7991      0.00000
     23       7.5652      0.00000
     24       9.5425      0.00000
     25      10.4812      0.00000
     26      10.6419      0.00000
     27      11.3292      0.00000
     28      12.0847      0.00000
     29      12.4577      0.00000
     30      13.2359      0.00000
     31      15.0972      0.00000
     32      18.0805      0.00000

 k-point    10 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1     -29.7101      2.00000
      2     -29.6510      2.00000
      3     -29.6246      2.00000
      4     -29.5699      2.00000
      5     -14.0477      2.00000
      6     -13.2035      2.00000
      7     -13.0523      2.00000
      8     -11.5913      2.00000
      9     -11.4551      2.00000
     10     -11.3342      2.00000
     11      -0.3696      2.00000
     12       0.0608      2.00000
     13       0.4151      2.00000
     14       0.5556      2.00000
     15       1.2714      2.00000
     16       1.6802      2.00000
     17       1.9816      2.00000
     18       2.2927      2.00000
     19       2.4586      2.00000
     20       5.8241      0.00000
     21       5.9589      0.00000
     22       6.1996      0.00000
     23       7.8258      0.00000
     24       9.0897      0.00000
     25       9.8712      0.00000
     26      10.0668      0.00000
     27      10.7612      0.00000
     28      11.7299      0.00000
     29      11.9168      0.00000
     30      12.3100      0.00000
     31      17.8058      0.00000
     32      18.2910      0.00000

 k-point    11 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1     -29.7222      2.00000
      2     -29.6540      2.00000
      3     -29.6238      2.00000
      4     -29.5683      2.00000
      5     -14.0304      2.00000
      6     -13.1817      2.00000
      7     -13.0197      2.00000
      8     -11.5762      2.00000
      9     -11.4226      2.00000
     10     -11.2406      2.00000
     11      -0.7046      2.00000
     12      -0.1964      2.00000
     13       0.1182      2.00000
     14       0.4242      2.00000
     15       0.9911      2.00000
     16       1.4665      2.00000
     17       1.9112      2.00000
     18       2.1107      2.00000
     19       2.5071      2.00000
     20       5.9096      0.00000
     21       6.4546      0.00000
     22       6.5885      0.00000
     23       7.9223      0.00000
     24       9.6980      0.00000
     25      10.3528      0.00000
     26      10.7372      0.00000
     27      11.3125      0.00000
     28      11.7515      0.00000
     29      12.2367      0.00000
     30      12.7218      0.00000
     31      16.7469      0.00000
     32      18.1191      0.00000

 k-point    12 :       0.4444    0.2222    0.0000
  band No.  band energies     occupation 
      1     -29.7338      2.00000
      2     -29.6504      2.00000
      3     -29.6233      2.00000
      4     -29.5689      2.00000
      5     -14.0482      2.00000
      6     -13.0960      2.00000
      7     -13.0291      2.00000
      8     -11.5662      2.00000
      9     -11.4149      2.00000
     10     -11.1716      2.00000
     11      -0.9788      2.00000
     12      -0.4467      2.00000
     13       0.0050      2.00000
     14       0.4559      2.00000
     15       0.7872      2.00000
     16       1.3698      2.00000
     17       1.8787      2.00000
     18       2.0212      2.00000
     19       2.4913      2.00000
     20       5.9311      0.00000
     21       6.7904      0.00000
     22       6.8786      0.00000
     23       7.9501      0.00000
     24      10.0523      0.00000
     25      10.7431      0.00000
     26      11.2061      0.00000
     27      11.6258      0.00000
     28      11.7291      0.00000
     29      12.4860      0.00000
     30      13.6179      0.00000
     31      15.1282      0.00000
     32      18.1595      0.00000

 k-point    13 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -29.7103      2.00000
      2     -29.6709      2.00000
      3     -29.6230      2.00000
      4     -29.5774      2.00000
      5     -13.8790      2.00000
      6     -13.2559      2.00000
      7     -13.0194      2.00000
      8     -11.5601      2.00000
      9     -11.3215      2.00000
     10     -11.2548      2.00000
     11      -0.8848      2.00000
     12      -0.5035      2.00000
     13      -0.4417      2.00000
     14       0.4335      2.00000
     15       0.7885      2.00000
     16       1.5033      2.00000
     17       1.7797      2.00000
     18       1.8532      2.00000
     19       2.7985      2.00000
     20       6.4147      0.00000
     21       6.5034      0.00000
     22       6.8393      0.00000
     23       8.0933      0.00000
     24      10.3244      0.00000
     25      10.6893      0.00000
     26      11.3412      0.00000
     27      11.5091      0.00000
     28      12.1285      0.00000
     29      12.3021      0.00000
     30      13.0880      0.00000
     31      16.7313      0.00000
     32      16.9195      0.00000

 k-point    14 :       0.4444    0.3333    0.0000
  band No.  band energies     occupation 
      1     -29.7102      2.00000
      2     -29.6713      2.00000
      3     -29.6225      2.00000
      4     -29.5862      2.00000
      5     -13.8036      2.00000
      6     -13.2193      2.00000
      7     -13.0760      2.00000
      8     -11.5496      2.00000
      9     -11.3005      2.00000
     10     -11.2168      2.00000
     11      -1.0482      2.00000
     12      -0.9064      2.00000
     13      -0.5226      2.00000
     14       0.4655      2.00000
     15       0.6293      2.00000
     16       1.5473      2.00000
     17       1.7190      2.00000
     18       1.7340      2.00000
     19       2.9122      2.00000
     20       6.4655      0.00000
     21       6.7937      0.00000
     22       7.0577      0.00000
     23       8.1512      0.00000
     24      10.7013      0.00000
     25      11.0198      0.00000
     26      11.2953      0.00000
     27      12.0730      0.00000
     28      12.2082      0.00000
     29      12.5245      0.00000
     30      13.8722      0.00000
     31      15.2801      0.00000
     32      16.9558      0.00000

 k-point    15 :       0.4444    0.4444    0.0000
  band No.  band energies     occupation 
      1     -29.6908      2.00000
      2     -29.6838      2.00000
      3     -29.6220      2.00000
      4     -29.6025      2.00000
      5     -13.5753      2.00000
      6     -13.2862      2.00000
      7     -13.1897      2.00000
      8     -11.5387      2.00000
      9     -11.2356      2.00000
     10     -11.2284      2.00000
     11      -1.2021      2.00000
     12      -1.1362      2.00000
     13      -0.7940      2.00000
     14       0.4788      2.00000
     15       0.5228      2.00000
     16       1.5503      2.00000
     17       1.6650      2.00000
     18       1.7114      2.00000
     19       3.1025      2.00000
     20       6.7888      0.00000
     21       6.8016      0.00000
     22       7.2264      0.00000
     23       8.2210      0.00000
     24      11.0245      0.00000
     25      11.1261      0.00000
     26      11.3058      0.00000
     27      12.5315      0.00000
     28      12.5635      0.00000
     29      12.9162      0.00000
     30      14.2665      0.00000
     31      15.3184      0.00000
     32      15.6409      0.00000

 k-point    16 :       0.1111    0.1111    0.1111
  band No.  band energies     occupation 
      1     -29.6880      2.00000
      2     -29.6333      2.00000
      3     -29.6333      2.00000
      4     -29.5836      2.00000
      5     -14.0792      2.00000
      6     -13.1399      2.00000
      7     -13.1399      2.00000
      8     -11.5812      2.00000
      9     -11.5812      2.00000
     10     -11.4733      2.00000
     11       0.0722      2.00000
     12       0.3705      2.00000
     13       0.3705      2.00000
     14       1.5319      2.00000
     15       1.5319      2.00000
     16       2.1332      2.00000
     17       2.2411      2.00000
     18       2.5486      2.00000
     19       2.5486      2.00000
     20       5.4298      0.00000
     21       5.5079      0.00000
     22       5.5079      0.00000
     23       7.8714      0.00000
     24       7.8714      0.00000
     25       9.1853      0.00000
     26       9.1853      0.00000
     27       9.9065      0.00000
     28      11.6738      0.00000
     29      11.6952      0.00000
     30      11.6952      0.00000
     31      18.2340      0.00000
     32      19.4398      0.00000

 k-point    17 :       0.2222    0.1111    0.1111
  band No.  band energies     occupation 
      1     -29.7065      2.00000
      2     -29.6377      2.00000
      3     -29.6325      2.00000
      4     -29.5722      2.00000
      5     -14.0727      2.00000
      6     -13.1383      2.00000
      7     -13.1135      2.00000
      8     -11.5928      2.00000
      9     -11.5313      2.00000
     10     -11.3511      2.00000
     11      -0.2381      2.00000
     12       0.2464      2.00000
     13       0.3658      2.00000
     14       1.0993      2.00000
     15       1.1351      2.00000
     16       1.7868      2.00000
     17       2.2216      2.00000
     18       2.3205      2.00000
     19       2.4454      2.00000
     20       5.5128      0.00000
     21       5.9484      0.00000
     22       5.9600      0.00000
     23       7.8707      0.00000
     24       8.6336      0.00000
     25       9.6448      0.00000
     26       9.6813      0.00000
     27      10.4534      0.00000
     28      11.6351      0.00000
     29      11.9271      0.00000
     30      12.0848      0.00000
     31      17.8491      0.00000
     32      18.9515      0.00000

 k-point    18 :       0.3333    0.1111    0.1111
  band No.  band energies     occupation 
      1     -29.7299      2.00000
      2     -29.6349      2.00000
      3     -29.6317      2.00000
      4     -29.5646      2.00000
      5     -14.1148      2.00000
      6     -13.0826      2.00000
      7     -13.0549      2.00000
      8     -11.6069      2.00000
      9     -11.4903      2.00000
     10     -11.2197      2.00000
     11      -0.6539      2.00000
     12       0.1170      2.00000
     13       0.3714      2.00000
     14       0.6149      2.00000
     15       0.7445      2.00000
     16       1.6802      2.00000
     17       2.0784      2.00000
     18       2.1151      2.00000
     19       2.3485      2.00000
     20       5.5596      0.00000
     21       6.4687      0.00000
     22       6.4749      0.00000
     23       7.8666      0.00000
     24       9.2939      0.00000
     25      10.1952      0.00000
     26      10.3079      0.00000
     27      11.2397      0.00000
     28      11.6190      0.00000
     29      12.1365      0.00000
     30      12.6381      0.00000
     31      16.7308      0.00000
     32      18.5616      0.00000

 k-point    19 :       0.4444    0.1111    0.1111
  band No.  band energies     occupation 
      1     -29.7452      2.00000
      2     -29.6317      2.00000
      3     -29.6311      2.00000
      4     -29.5610      2.00000
      5     -14.1611      2.00000
      6     -13.0619      2.00000
      7     -12.9665      2.00000
      8     -11.6167      2.00000
      9     -11.4642      2.00000
     10     -11.1430      2.00000
     11      -0.9612      2.00000
     12       0.0467      2.00000
     13       0.3189      2.00000
     14       0.4093      2.00000
     15       0.5189      2.00000
     16       1.6840      2.00000
     17       1.9594      2.00000
     18       1.9653      2.00000
     19       2.2961      2.00000
     20       5.5893      0.00000
     21       6.7992      0.00000
     22       6.8131      0.00000
     23       7.8602      0.00000
     24       9.6612      0.00000
     25      10.5941      0.00000
     26      10.7259      0.00000
     27      11.5220      0.00000
     28      12.0123      0.00000
     29      12.2173      0.00000
     30      13.5115      0.00000
     31      15.1053      0.00000
     32      18.1266      0.00000

 k-point    20 :       0.2222    0.2222    0.1111
  band No.  band energies     occupation 
      1     -29.7072      2.00000
      2     -29.6507      2.00000
      3     -29.6334      2.00000
      4     -29.5689      2.00000
      5     -14.0032      2.00000
      6     -13.1810      2.00000
      7     -13.0770      2.00000
      8     -11.5866      2.00000
      9     -11.4802      2.00000
     10     -11.3048      2.00000
     11      -0.4305      2.00000
     12       0.0623      2.00000
     13       0.3099      2.00000
     14       0.5778      2.00000
     15       0.9891      2.00000
     16       1.4257      2.00000
     17       2.1940      2.00000
     18       2.2594      2.00000
     19       2.4578      2.00000
     20       5.9283      0.00000
     21       6.0394      0.00000
     22       6.2213      0.00000
     23       8.2325      0.00000
     24       9.0872      0.00000
     25      10.0043      0.00000
     26      10.1459      0.00000
     27      10.6881      0.00000
     28      11.8935      0.00000
     29      11.9672      0.00000
     30      12.4332      0.00000
     31      17.6764      0.00000
     32      18.3314      0.00000

 k-point    21 :       0.3333    0.2222    0.1111
  band No.  band energies     occupation 
      1     -29.7179      2.00000
      2     -29.6537      2.00000
      3     -29.6321      2.00000
      4     -29.5693      2.00000
      5     -13.9736      2.00000
      6     -13.1583      2.00000
      7     -13.0323      2.00000
      8     -11.6052      2.00000
      9     -11.4212      2.00000
     10     -11.2438      2.00000
     11      -0.7250      2.00000
     12      -0.2064      2.00000
     13       0.1392      2.00000
     14       0.2961      2.00000
     15       0.6785      2.00000
     16       1.3771      2.00000
     17       2.0190      2.00000
     18       2.1628      2.00000
     19       2.5135      2.00000
     20       6.0167      0.00000
     21       6.4988      0.00000
     22       6.6082      0.00000
     23       8.3138      0.00000
     24       9.7147      0.00000
     25      10.4620      0.00000
     26      10.7326      0.00000
     27      11.1721      0.00000
     28      11.9016      0.00000
     29      12.1189      0.00000
     30      13.0052      0.00000
     31      16.7185      0.00000
     32      17.9619      0.00000

 k-point    22 :       0.4444    0.2222    0.1111
  band No.  band energies     occupation 
      1     -29.7290      2.00000
      2     -29.6501      2.00000
      3     -29.6307      2.00000
      4     -29.5714      2.00000
      5     -13.9840      2.00000
      6     -13.0815      2.00000
      7     -13.0238      2.00000
      8     -11.6244      2.00000
      9     -11.3790      2.00000
     10     -11.2066      2.00000
     11      -0.9826      2.00000
     12      -0.4349      2.00000
     13      -0.0040      2.00000
     14       0.3265      2.00000
     15       0.4456      2.00000
     16       1.4594      2.00000
     17       1.8469      2.00000
     18       2.1199      2.00000
     19       2.4991      2.00000
     20       6.0446      0.00000
     21       6.8224      0.00000
     22       6.8963      0.00000
     23       8.3266      0.00000
     24      10.0824      0.00000
     25      10.8467      0.00000
     26      11.0762      0.00000
     27      11.5952      0.00000
     28      11.9610      0.00000
     29      12.1670      0.00000
     30      13.8595      0.00000
     31      15.2034      0.00000
     32      17.9329      0.00000

 k-point    23 :       0.3333    0.3333    0.1111
  band No.  band energies     occupation 
      1     -29.7065      2.00000
      2     -29.6705      2.00000
      3     -29.6309      2.00000
      4     -29.5783      2.00000
      5     -13.8193      2.00000
      6     -13.2222      2.00000
      7     -13.0102      2.00000
      8     -11.6001      2.00000
      9     -11.3671      2.00000
     10     -11.2518      2.00000
     11      -0.8814      2.00000
     12      -0.4610      2.00000
     13      -0.4386      2.00000
     14       0.2626      2.00000
     15       0.5531      2.00000
     16       1.2247      2.00000
     17       1.9721      2.00000
     18       2.0363      2.00000
     19       2.8032      2.00000
     20       6.4796      0.00000
     21       6.5606      0.00000
     22       6.8611      0.00000
     23       8.5054      0.00000
     24      10.3184      0.00000
     25      10.7689      0.00000
     26      11.2276      0.00000
     27      11.3838      0.00000
     28      11.9331      0.00000
     29      12.3251      0.00000
     30      13.4436      0.00000
     31      16.6832      0.00000
     32      16.8707      0.00000

 k-point    24 :       0.4444    0.3333    0.1111
  band No.  band energies     occupation 
      1     -29.7071      2.00000
      2     -29.6709      2.00000
      3     -29.6298      2.00000
      4     -29.5870      2.00000
      5     -13.7399      2.00000
      6     -13.1896      2.00000
      7     -13.0455      2.00000
      8     -11.6034      2.00000
      9     -11.3217      2.00000
     10     -11.2574      2.00000
     11      -1.0388      2.00000
     12      -0.8491      2.00000
     13      -0.5173      2.00000
     14       0.2894      2.00000
     15       0.3912      2.00000
     16       1.2384      2.00000
     17       1.9007      2.00000
     18       2.0048      2.00000
     19       2.9182      2.00000
     20       6.5356      0.00000
     21       6.8415      0.00000
     22       7.0789      0.00000
     23       8.5570      0.00000
     24      10.6959      0.00000
     25      11.0681      0.00000
     26      11.2684      0.00000
     27      11.6879      0.00000
     28      12.1101      0.00000
     29      12.5003      0.00000
     30      14.0905      0.00000
     31      15.4428      0.00000
     32      16.8231      0.00000

 k-point    25 :       0.4444    0.4444    0.1111
  band No.  band energies     occupation 
      1     -29.6896      2.00000
      2     -29.6834      2.00000
      3     -29.6292      2.00000
      4     -29.6015      2.00000
      5     -13.5107      2.00000
      6     -13.2466      2.00000
      7     -13.1482      2.00000
      8     -11.5826      2.00000
      9     -11.2933      2.00000
     10     -11.2763      2.00000
     11      -1.1525      2.00000
     12      -1.0897      2.00000
     13      -0.7919      2.00000
     14       0.2872      2.00000
     15       0.3262      2.00000
     16       1.1590      2.00000
     17       1.9466      2.00000
     18       1.9731      2.00000
     19       3.1116      2.00000
     20       6.8457      0.00000
     21       6.8583      0.00000
     22       7.2489      0.00000
     23       8.6231      0.00000
     24      10.9450      0.00000
     25      11.1234      0.00000
     26      11.4034      0.00000
     27      12.1069      0.00000
     28      12.1099      0.00000
     29      12.9724      0.00000
     30      14.3915      0.00000
     31      15.6402      0.00000
     32      15.6680      0.00000

 k-point    26 :       0.2222    0.2222    0.2222
  band No.  band energies     occupation 
      1     -29.7025      2.00000
      2     -29.6499      2.00000
      3     -29.6499      2.00000
      4     -29.5694      2.00000
      5     -13.9036      2.00000
      6     -13.1201      2.00000
      7     -13.1201      2.00000
      8     -11.5474      2.00000
      9     -11.5474      2.00000
     10     -11.2593      2.00000
     11      -0.5820      2.00000
     12       0.0642      2.00000
     13       0.0642      2.00000
     14       0.5771      2.00000
     15       0.5771      2.00000
     16       0.8071      2.00000
     17       2.3029      2.00000
     18       2.3029      2.00000
     19       2.5532      2.00000
     20       6.2211      0.00000
     21       6.2943      0.00000
     22       6.2943      0.00000
     23       9.0779      0.00000
     24       9.0779      0.00000
     25      10.3796      0.00000
     26      10.3796      0.00000
     27      10.7050      0.00000
     28      12.0292      0.00000
     29      12.0292      0.00000
     30      12.8988      0.00000
     31      17.2886      0.00000
     32      18.4887      0.00000

 k-point    27 :       0.3333    0.2222    0.2222
  band No.  band energies     occupation 
      1     -29.7069      2.00000
      2     -29.6551      2.00000
      3     -29.6490      2.00000
      4     -29.5737      2.00000
      5     -13.8281      2.00000
      6     -13.1198      2.00000
      7     -13.0436      2.00000
      8     -11.6315      2.00000
      9     -11.4650      2.00000
     10     -11.2481      2.00000
     11      -0.7822      2.00000
     12      -0.2679      2.00000
     13       0.0531      2.00000
     14       0.1370      2.00000
     15       0.2801      2.00000
     16       0.7673      2.00000
     17       2.2694      2.00000
     18       2.3303      2.00000
     19       2.6206      2.00000
     20       6.3203      0.00000
     21       6.6497      0.00000
     22       6.6653      0.00000
     23       9.0609      0.00000
     24       9.8333      0.00000
     25      10.7365      0.00000
     26      10.8074      0.00000
     27      11.0178      0.00000
     28      11.9434      0.00000
     29      12.1389      0.00000
     30      13.4985      0.00000
     31      16.5696      0.00000
     32      17.6704      0.00000

 k-point    28 :       0.4444    0.2222    0.2222
  band No.  band energies     occupation 
      1     -29.7160      2.00000
      2     -29.6500      2.00000
      3     -29.6484      2.00000
      4     -29.5787      2.00000
      5     -13.8084      2.00000
      6     -13.0832      2.00000
      7     -12.9881      2.00000
      8     -11.6920      2.00000
      9     -11.3725      2.00000
     10     -11.2809      2.00000
     11      -0.9945      2.00000
     12      -0.4905      2.00000
     13      -0.0799      2.00000
     14       0.0054      2.00000
     15       0.1687      2.00000
     16       0.8281      2.00000
     17       2.2446      2.00000
     18       2.3196      2.00000
     19       2.6109      2.00000
     20       6.3568      0.00000
     21       6.9248      0.00000
     22       6.9502      0.00000
     23       9.0442      0.00000
     24      10.2382      0.00000
     25      10.9946      0.00000
     26      11.1359      0.00000
     27      11.4568      0.00000
     28      11.6789      0.00000
     29      12.3239      0.00000
     30      14.1326      0.00000
     31      15.4603      0.00000
     32      17.3483      0.00000

 k-point    29 :       0.3333    0.3333    0.2222
  band No.  band energies     occupation 
      1     -29.6966      2.00000
      2     -29.6697      2.00000
      3     -29.6500      2.00000
      4     -29.5818      2.00000
      5     -13.6640      2.00000
      6     -13.1287      2.00000
      7     -12.9965      2.00000
      8     -11.6564      2.00000
      9     -11.4908      2.00000
     10     -11.2789      2.00000
     11      -0.8778      2.00000
     12      -0.4299      2.00000
     13      -0.3534      2.00000
     14      -0.0489      2.00000
     15       0.1839      2.00000
     16       0.4621      2.00000
     17       2.3289      2.00000
     18       2.4245      2.00000
     19       2.8351      2.00000
     20       6.6826      0.00000
     21       6.7336      0.00000
     22       6.9169      0.00000
     23       9.3975      0.00000
     24      10.2940      0.00000
     25      10.9199      0.00000
     26      10.9716      0.00000
     27      11.1583      0.00000
     28      11.8585      0.00000
     29      12.2888      0.00000
     30      13.9252      0.00000
     31      16.2737      0.00000
     32      17.2396      0.00000

 k-point    30 :       0.4444    0.3333    0.2222
  band No.  band energies     occupation 
      1     -29.6990      2.00000
      2     -29.6700      2.00000
      3     -29.6481      2.00000
      4     -29.5895      2.00000
      5     -13.5682      2.00000
      6     -13.1135      2.00000
      7     -12.9697      2.00000
      8     -11.7063      2.00000
      9     -11.4282      2.00000
     10     -11.3439      2.00000
     11      -1.0290      2.00000
     12      -0.7030      2.00000
     13      -0.5003      2.00000
     14      -0.0583      2.00000
     15       0.0476      2.00000
     16       0.4682      2.00000
     17       2.3627      2.00000
     18       2.4346      2.00000
     19       2.9423      2.00000
     20       6.7413      0.00000
     21       6.9835      0.00000
     22       7.1336      0.00000
     23       9.4344      0.00000
     24      10.6673      0.00000
     25      11.0142      0.00000
     26      11.1171      0.00000
     27      11.3973      0.00000
     28      11.6835      0.00000
     29      12.5822      0.00000
     30      14.1834      0.00000
     31      15.8339      0.00000
     32      16.8145      0.00000

 k-point    31 :       0.4444    0.4444    0.2222
  band No.  band energies     occupation 
      1     -29.6866      2.00000
      2     -29.6825      2.00000
      3     -29.6473      2.00000
      4     -29.5989      2.00000
      5     -13.3412      2.00000
      6     -13.1351      2.00000
      7     -13.0362      2.00000
      8     -11.6875      2.00000
      9     -11.4504      2.00000
     10     -11.4098      2.00000
     11      -1.1358      2.00000
     12      -0.8673      2.00000
     13      -0.7863      2.00000
     14      -0.0384      2.00000
     15       0.0014      2.00000
     16       0.3593      2.00000
     17       2.4382      2.00000
     18       2.4631      2.00000
     19       3.1356      2.00000
     20       7.0084      0.00000
     21       7.0181      0.00000
     22       7.3062      0.00000
     23       9.4952      0.00000
     24      10.7680      0.00000
     25      11.0924      0.00000
     26      11.2868      0.00000
     27      11.3734      0.00000
     28      11.7807      0.00000
     29      12.8927      0.00000
     30      14.1187      0.00000
     31      16.1030      0.00000
     32      16.2792      0.00000

 k-point    32 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -29.6862      2.00000
      2     -29.6687      2.00000
      3     -29.6687      2.00000
      4     -29.5877      2.00000
      5     -13.4757      2.00000
      6     -13.0025      2.00000
      7     -13.0025      2.00000
      8     -11.6513      2.00000
      9     -11.6513      2.00000
     10     -11.3577      2.00000
     11      -0.8993      2.00000
     12      -0.4168      2.00000
     13      -0.4168      2.00000
     14      -0.2879      2.00000
     15      -0.1021      2.00000
     16      -0.1021      2.00000
     17       2.6390      2.00000
     18       2.6390      2.00000
     19       2.9336      2.00000
     20       6.9525      0.00000
     21       6.9925      0.00000
     22       6.9925      0.00000
     23      10.2396      0.00000
     24      10.2396      0.00000
     25      10.7615      0.00000
     26      10.9892      0.00000
     27      10.9892      0.00000
     28      12.1598      0.00000
     29      12.1598      0.00000
     30      14.0291      0.00000
     31      16.2132      0.00000
     32      17.7193      0.00000

 k-point    33 :       0.4444    0.3333    0.3333
  band No.  band energies     occupation 
      1     -29.6893      2.00000
      2     -29.6694      2.00000
      3     -29.6681      2.00000
      4     -29.5930      2.00000
      5     -13.3389      2.00000
      6     -13.0260      2.00000
      7     -12.9012      2.00000
      8     -11.7748      2.00000
      9     -11.5805      2.00000
     10     -11.4636      2.00000
     11      -1.0459      2.00000
     12      -0.6050      2.00000
     13      -0.5000      2.00000
     14      -0.4005      2.00000
     15      -0.2593      2.00000
     16      -0.0608      2.00000
     17       2.7002      2.00000
     18       2.8002      2.00000
     19       3.0221      2.00000
     20       7.0199      0.00000
     21       7.1815      0.00000
     22       7.2087      0.00000
     23      10.1770      0.00000
     24      10.5703      0.00000
     25      10.7868      0.00000
     26      10.9119      0.00000
     27      11.0202      0.00000
     28      12.0458      0.00000
     29      12.5768      0.00000
     30      13.8998      0.00000
     31      16.3379      0.00000
     32      17.0686      0.00000

 k-point    34 :       0.4444    0.4444    0.3333
  band No.  band energies     occupation 
      1     -29.6832      2.00000
      2     -29.6815      2.00000
      3     -29.6677      2.00000
      4     -29.5959      2.00000
      5     -13.1260      2.00000
      6     -12.9782      2.00000
      7     -12.9025      2.00000
      8     -11.7911      2.00000
      9     -11.6587      2.00000
     10     -11.5910      2.00000
     11      -1.1549      2.00000
     12      -0.7797      2.00000
     13      -0.6058      2.00000
     14      -0.4328      2.00000
     15      -0.2520      2.00000
     16      -0.2517      2.00000
     17       2.8847      2.00000
     18       2.9038      2.00000
     19       3.1653      2.00000
     20       7.2321      0.00000
     21       7.2392      0.00000
     22       7.3727      0.00000
     23      10.1595      0.00000
     24      10.6099      0.00000
     25      10.6181      0.00000
     26      10.7955      0.00000
     27      11.1547      0.00000
     28      12.2382      0.00000
     29      12.7568      0.00000
     30      13.6377      0.00000
     31      16.7115      0.00000
     32      16.9025      0.00000

 k-point    35 :       0.4444    0.4444    0.4444
  band No.  band energies     occupation 
      1     -29.6812      2.00000
      2     -29.6809      2.00000
      3     -29.6809      2.00000
      4     -29.5939      2.00000
      5     -12.9368      2.00000
      6     -12.8435      2.00000
      7     -12.8435      2.00000
      8     -11.8267      2.00000
      9     -11.8267      2.00000
     10     -11.7526      2.00000
     11      -1.2550      2.00000
     12      -0.7751      2.00000
     13      -0.7751      2.00000
     14      -0.4504      2.00000
     15      -0.3851      2.00000
     16      -0.3851      2.00000
     17       3.1455      2.00000
     18       3.1455      2.00000
     19       3.1991      2.00000
     20       7.4094      0.00000
     21       7.4192      0.00000
     22       7.4192      0.00000
     23      10.2002      0.00000
     24      10.2002      0.00000
     25      10.2098      0.00000
     26      11.1464      0.00000
     27      11.1464      0.00000
     28      12.6633      0.00000
     29      12.6633      0.00000
     30      13.3340      0.00000
     31      17.1351      0.00000
     32      17.3248      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  -1.940  -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   8.152   0.000  -0.000  -6.588  -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   8.152   0.000  -0.000  -6.588  -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   8.152   0.000  -0.000  -6.588   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -6.588  -0.000   0.000   7.062   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  -6.588  -0.000   0.000   7.062   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  -6.588  -0.000   0.000   7.062   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    0.0102: real time    0.0102
    FORLOC:  cpu time    0.0002: real time    0.0002
    FORNL :  cpu time    0.0177: real time    0.0178
    STRESS:  cpu time    0.2240: real time    0.2249
    FORCOR:  cpu time    0.0031: real time    0.0031
    FORHAR:  cpu time    0.0008: real time    0.0008
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  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   223.30648   223.30648   223.30648    -0.00000    -0.00000    -0.00000
  E(xc)    -175.73208  -175.73208  -175.73208     0.00000    -0.00000    -0.00000
  Local      20.07986    20.07986    20.07986     0.00000     0.00000    -0.00000
  n-local  -142.29363  -140.03461  -137.63399    -0.41190    -0.33866    -0.24930
  augment    75.90346    75.90346    75.90346    -0.00000    -0.00000    -0.00000
  Kinetic   614.35599   626.81137   631.69924    -2.60563    -3.02238    -1.85928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00623    -0.00623    -0.00623    -0.00000     0.00000     0.00000
  in kB      -0.16261    -0.16261    -0.16261    -0.00000     0.00000     0.00000
  external pressure =       -0.16 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
     3.943782009  0.000000000  0.000000000     0.253563711  0.000000000 -0.000000000
    -0.000000000  3.943782009  0.000000000    -0.000000000  0.253563711 -0.000000000
     0.000000000  0.000000000  3.943782009    -0.000000000 -0.000000000  0.253563711

  length of vectors
     3.943782009  3.943782009  3.943782009     0.253563711  0.253563711  0.253563711


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.256E-14 -.458E-15 -.202E-14   -.113E-13 -.841E-14 -.348E-14   0.581E-26 -.526E-26 0.389E-26   -.171E-13 -.148E-13 0.112E-14
   0.126E-12 0.276E-11 -.598E-13   0.163E-13 -.771E-14 -.865E-14   0.760E-27 -.919E-26 0.417E-26   0.341E-13 0.388E-13 0.497E-13
   0.116E-12 0.187E-11 -.115E-11   0.216E-14 0.290E-14 0.114E-13   -.146E-25 0.569E-25 0.401E-26   0.318E-13 0.149E-13 -.366E-13
   0.111E-12 0.263E-14 -.252E-12   0.288E-14 0.935E-14 0.414E-15   0.663E-26 -.347E-26 -.606E-25   0.286E-13 -.214E-13 0.257E-13
   -.627E-14 0.117E-12 0.121E-12   -.104E-13 0.549E-14 0.350E-16   0.544E-26 -.519E-25 0.235E-26   -.139E-13 0.224E-13 0.203E-13
 -----------------------------------------------------------------------------------------------
   0.349E-12 0.475E-11 -.135E-11   -.433E-15 0.163E-14 -.289E-15   0.407E-26 -.130E-25 -.462E-25   0.635E-13 0.399E-13 0.602E-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  =       -39.99141810 eV

  energy  without entropy=      -39.99141810  energy(sigma->0) =      -39.99141810

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2518396E-01-0.252E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.2369732E+02-0.237E+02


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


    POTLOK:  cpu time    0.0622: real time    0.0624


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    5.1911: real time    5.2255
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    57763. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      24806. kBytes
   fftplans  :        365. kBytes
   grid      :       1566. kBytes
   one-center:         77. kBytes
   wavefun   :        949. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       21.301
                            User time (sec):       18.628
                          System time (sec):        2.673
                         Elapsed time (sec):       21.937
  
                   Maximum memory used (kb):      114780.
                   Average memory used (kb):           0.
  
                          Minor page faults:        23034
                          Major page faults:           81
                 Voluntary context switches:         1228
