 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.09.22  21:40:39
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   2 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Fe 06Sep2000                  
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     23  2.300                                             
  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=           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
  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  =           6
   number of lm-projection operators is LMMAX =          18
 
  PAW_PBE Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.0088 (will be added to EATOM!!)
 
 
 POSCAR: Fe bcc conventional cell, a=2.8 A       
  positions in direct lattice
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.42   2 2.42   2 2.42   2 2.42   2 2.42   2 2.42   2 2.42   2 2.42

   2  0.500  0.500  0.500-   1 2.42   1 2.42   1 2.42   1 2.42   1 2.42   1 2.42   1 2.42   1 2.42

 
  LATTYP: Found a simple cubic cell.
 ALAT       =     2.8000000000
  
  Lattice vectors:
  
 A1 = (   2.8000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   2.8000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   2.8000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered cubic cell.
 ALAT       =     2.8000000000
  
  Lattice vectors:
  
 A1 = (   1.4000000000,   1.4000000000,   1.4000000000)
 A2 = (   1.4000000000,  -1.4000000000,  -1.4000000000)
 A3 = (  -1.4000000000,   1.4000000000,  -1.4000000000)
 
   2 primitive cells build up your supercell.
 

 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 following result:
 
  LATTYP: Found a body centered cubic cell.
 ALAT       =     2.8000000000
  
  Lattice vectors:
  
 A1 = (   1.4000000000,   1.4000000000,   1.4000000000)
 A2 = (   1.4000000000,  -1.4000000000,  -1.4000000000)
 A3 = (  -1.4000000000,   1.4000000000,  -1.4000000000)
 
   2 primitive cells build up your supercell.
 

 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     2 'primitive' translations

 
 
 KPOINTS: Fe bcc 12x12x12                         

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     84 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.083333  0.000000  0.000000      6.000000
  0.166667  0.000000  0.000000      6.000000
  0.250000  0.000000  0.000000      6.000000
  0.333333  0.000000  0.000000      6.000000
  0.416667  0.000000  0.000000      6.000000
  0.500000  0.000000  0.000000      3.000000
  0.083333  0.083333  0.000000     12.000000
  0.166667  0.083333  0.000000     24.000000
  0.250000  0.083333  0.000000     24.000000
  0.333333  0.083333  0.000000     24.000000
  0.416667  0.083333  0.000000     24.000000
  0.500000  0.083333  0.000000     12.000000
  0.166667  0.166667  0.000000     12.000000
  0.250000  0.166667  0.000000     24.000000
  0.333333  0.166667  0.000000     24.000000
  0.416667  0.166667  0.000000     24.000000
  0.500000  0.166667  0.000000     12.000000
  0.250000  0.250000  0.000000     12.000000
  0.333333  0.250000  0.000000     24.000000
  0.416667  0.250000  0.000000     24.000000
  0.500000  0.250000  0.000000     12.000000
  0.333333  0.333333  0.000000     12.000000
  0.416667  0.333333  0.000000     24.000000
  0.500000  0.333333  0.000000     12.000000
  0.416667  0.416667  0.000000     12.000000
  0.500000  0.416667  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
  0.083333  0.083333  0.083333      8.000000
  0.166667  0.083333  0.083333     24.000000
  0.250000  0.083333  0.083333     24.000000
  0.333333  0.083333  0.083333     24.000000
  0.416667  0.083333  0.083333     24.000000
  0.500000  0.083333  0.083333     12.000000
  0.166667  0.166667  0.083333     24.000000
  0.250000  0.166667  0.083333     48.000000
  0.333333  0.166667  0.083333     48.000000
  0.416667  0.166667  0.083333     48.000000
  0.500000  0.166667  0.083333     24.000000
  0.250000  0.250000  0.083333     24.000000
  0.333333  0.250000  0.083333     48.000000
  0.416667  0.250000  0.083333     48.000000
  0.500000  0.250000  0.083333     24.000000
  0.333333  0.333333  0.083333     24.000000
  0.416667  0.333333  0.083333     48.000000
  0.500000  0.333333  0.083333     24.000000
  0.416667  0.416667  0.083333     24.000000
  0.500000  0.416667  0.083333     24.000000
  0.500000  0.500000  0.083333      6.000000
  0.166667  0.166667  0.166667      8.000000
  0.250000  0.166667  0.166667     24.000000
  0.333333  0.166667  0.166667     24.000000
  0.416667  0.166667  0.166667     24.000000
  0.500000  0.166667  0.166667     12.000000
  0.250000  0.250000  0.166667     24.000000
  0.333333  0.250000  0.166667     48.000000
  0.416667  0.250000  0.166667     48.000000
  0.500000  0.250000  0.166667     24.000000
  0.333333  0.333333  0.166667     24.000000
  0.416667  0.333333  0.166667     48.000000
  0.500000  0.333333  0.166667     24.000000
  0.416667  0.416667  0.166667     24.000000
  0.500000  0.416667  0.166667     24.000000
  0.500000  0.500000  0.166667      6.000000
  0.250000  0.250000  0.250000      8.000000
  0.333333  0.250000  0.250000     24.000000
  0.416667  0.250000  0.250000     24.000000
  0.500000  0.250000  0.250000     12.000000
  0.333333  0.333333  0.250000     24.000000
  0.416667  0.333333  0.250000     48.000000
  0.500000  0.333333  0.250000     24.000000
  0.416667  0.416667  0.250000     24.000000
  0.500000  0.416667  0.250000     24.000000
  0.500000  0.500000  0.250000      6.000000
  0.333333  0.333333  0.333333      8.000000
  0.416667  0.333333  0.333333     24.000000
  0.500000  0.333333  0.333333     12.000000
  0.416667  0.416667  0.333333     24.000000
  0.500000  0.416667  0.333333     24.000000
  0.500000  0.500000  0.333333      6.000000
  0.416667  0.416667  0.416667      8.000000
  0.500000  0.416667  0.416667     12.000000
  0.500000  0.500000  0.416667      6.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.029762  0.000000  0.000000      6.000000
  0.059524  0.000000  0.000000      6.000000
  0.089286  0.000000  0.000000      6.000000
  0.119048  0.000000  0.000000      6.000000
  0.148810  0.000000  0.000000      6.000000
  0.178571  0.000000  0.000000      3.000000
  0.029762  0.029762  0.000000     12.000000
  0.059524  0.029762  0.000000     24.000000
  0.089286  0.029762  0.000000     24.000000
  0.119048  0.029762  0.000000     24.000000
  0.148810  0.029762  0.000000     24.000000
  0.178571  0.029762  0.000000     12.000000
  0.059524  0.059524  0.000000     12.000000
  0.089286  0.059524  0.000000     24.000000
  0.119048  0.059524  0.000000     24.000000
  0.148810  0.059524  0.000000     24.000000
  0.178571  0.059524  0.000000     12.000000
  0.089286  0.089286  0.000000     12.000000
  0.119048  0.089286  0.000000     24.000000
  0.148810  0.089286  0.000000     24.000000
  0.178571  0.089286  0.000000     12.000000
  0.119048  0.119048  0.000000     12.000000
  0.148810  0.119048  0.000000     24.000000
  0.178571  0.119048  0.000000     12.000000
  0.148810  0.148810  0.000000     12.000000
  0.178571  0.148810  0.000000     12.000000
  0.178571  0.178571  0.000000      3.000000
  0.029762  0.029762  0.029762      8.000000
  0.059524  0.029762  0.029762     24.000000
  0.089286  0.029762  0.029762     24.000000
  0.119048  0.029762  0.029762     24.000000
  0.148810  0.029762  0.029762     24.000000
  0.178571  0.029762  0.029762     12.000000
  0.059524  0.059524  0.029762     24.000000
  0.089286  0.059524  0.029762     48.000000
  0.119048  0.059524  0.029762     48.000000
  0.148810  0.059524  0.029762     48.000000
  0.178571  0.059524  0.029762     24.000000
  0.089286  0.089286  0.029762     24.000000
  0.119048  0.089286  0.029762     48.000000
  0.148810  0.089286  0.029762     48.000000
  0.178571  0.089286  0.029762     24.000000
  0.119048  0.119048  0.029762     24.000000
  0.148810  0.119048  0.029762     48.000000
  0.178571  0.119048  0.029762     24.000000
  0.148810  0.148810  0.029762     24.000000
  0.178571  0.148810  0.029762     24.000000
  0.178571  0.178571  0.029762      6.000000
  0.059524  0.059524  0.059524      8.000000
  0.089286  0.059524  0.059524     24.000000
  0.119048  0.059524  0.059524     24.000000
  0.148810  0.059524  0.059524     24.000000
  0.178571  0.059524  0.059524     12.000000
  0.089286  0.089286  0.059524     24.000000
  0.119048  0.089286  0.059524     48.000000
  0.148810  0.089286  0.059524     48.000000
  0.178571  0.089286  0.059524     24.000000
  0.119048  0.119048  0.059524     24.000000
  0.148810  0.119048  0.059524     48.000000
  0.178571  0.119048  0.059524     24.000000
  0.148810  0.148810  0.059524     24.000000
  0.178571  0.148810  0.059524     24.000000
  0.178571  0.178571  0.059524      6.000000
  0.089286  0.089286  0.089286      8.000000
  0.119048  0.089286  0.089286     24.000000
  0.148810  0.089286  0.089286     24.000000
  0.178571  0.089286  0.089286     12.000000
  0.119048  0.119048  0.089286     24.000000
  0.148810  0.119048  0.089286     48.000000
  0.178571  0.119048  0.089286     24.000000
  0.148810  0.148810  0.089286     24.000000
  0.178571  0.148810  0.089286     24.000000
  0.178571  0.178571  0.089286      6.000000
  0.119048  0.119048  0.119048      8.000000
  0.148810  0.119048  0.119048     24.000000
  0.178571  0.119048  0.119048     12.000000
  0.148810  0.148810  0.119048     24.000000
  0.178571  0.148810  0.119048     24.000000
  0.178571  0.178571  0.119048      6.000000
  0.148810  0.148810  0.148810      8.000000
  0.178571  0.148810  0.148810     12.000000
  0.178571  0.178571  0.148810      6.000000
  0.178571  0.178571  0.178571      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     84   k-points in BZ     NKDIM =     84   number of bands    NBANDS=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   5832
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   9662
   dimension x,y,z NGX =    18 NGY =   18 NGZ =   18
   dimension x,y,z NGXF=    36 NGYF=   36 NGZF=   36
   support grid    NGXF=    36 NGYF=   36 NGZF=   36
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  10.69, 10.69, 10.69 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  21.37, 21.37, 21.37 a.u.

 SYSTEM =  Fe bcc NM                               
 POSCAR =  Fe bcc conventional cell, a=2.8 A       

 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  =  400.0 eV  29.40 Ry    5.42 a.u.   4.57  4.57  4.57*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  511.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.179E-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 =  55.85
  Ionic Valenz
   ZVAL   =   8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      16.0000    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 =     1;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.21E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      10.98        74.07
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.473296  2.784126 29.532837  2.170602
  Thomas-Fermi vector in A             =   2.588207
 
 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       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.10


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


  energy-cutoff  :      400.00
  volume of cell :       21.95
      direct lattice vectors                 reciprocal lattice vectors
     2.800000000  0.000000000  0.000000000     0.357142857  0.000000000  0.000000000
     0.000000000  2.800000000  0.000000000     0.000000000  0.357142857  0.000000000
     0.000000000  0.000000000  2.800000000     0.000000000  0.000000000  0.357142857

  length of vectors
     2.800000000  2.800000000  2.800000000     0.357142857  0.357142857  0.357142857


 
 k-points in units of 2pi/SCALE and weight: Fe bcc 12x12x12                         
   0.00000000  0.00000000  0.00000000       0.001
   0.02976190  0.00000000  0.00000000       0.003
   0.05952381  0.00000000  0.00000000       0.003
   0.08928571  0.00000000  0.00000000       0.003
   0.11904762  0.00000000  0.00000000       0.003
   0.14880952  0.00000000  0.00000000       0.003
   0.17857143  0.00000000  0.00000000       0.002
   0.02976190  0.02976190  0.00000000       0.007
   0.05952381  0.02976190  0.00000000       0.014
   0.08928571  0.02976190  0.00000000       0.014
   0.11904762  0.02976190  0.00000000       0.014
   0.14880952  0.02976190  0.00000000       0.014
   0.17857143  0.02976190  0.00000000       0.007
   0.05952381  0.05952381  0.00000000       0.007
   0.08928571  0.05952381  0.00000000       0.014
   0.11904762  0.05952381  0.00000000       0.014
   0.14880952  0.05952381  0.00000000       0.014
   0.17857143  0.05952381  0.00000000       0.007
   0.08928571  0.08928571  0.00000000       0.007
   0.11904762  0.08928571  0.00000000       0.014
   0.14880952  0.08928571  0.00000000       0.014
   0.17857143  0.08928571  0.00000000       0.007
   0.11904762  0.11904762  0.00000000       0.007
   0.14880952  0.11904762  0.00000000       0.014
   0.17857143  0.11904762  0.00000000       0.007
   0.14880952  0.14880952  0.00000000       0.007
   0.17857143  0.14880952  0.00000000       0.007
   0.17857143  0.17857143  0.00000000       0.002
   0.02976190  0.02976190  0.02976190       0.005
   0.05952381  0.02976190  0.02976190       0.014
   0.08928571  0.02976190  0.02976190       0.014
   0.11904762  0.02976190  0.02976190       0.014
   0.14880952  0.02976190  0.02976190       0.014
   0.17857143  0.02976190  0.02976190       0.007
   0.05952381  0.05952381  0.02976190       0.014
   0.08928571  0.05952381  0.02976190       0.028
   0.11904762  0.05952381  0.02976190       0.028
   0.14880952  0.05952381  0.02976190       0.028
   0.17857143  0.05952381  0.02976190       0.014
   0.08928571  0.08928571  0.02976190       0.014
   0.11904762  0.08928571  0.02976190       0.028
   0.14880952  0.08928571  0.02976190       0.028
   0.17857143  0.08928571  0.02976190       0.014
   0.11904762  0.11904762  0.02976190       0.014
   0.14880952  0.11904762  0.02976190       0.028
   0.17857143  0.11904762  0.02976190       0.014
   0.14880952  0.14880952  0.02976190       0.014
   0.17857143  0.14880952  0.02976190       0.014
   0.17857143  0.17857143  0.02976190       0.003
   0.05952381  0.05952381  0.05952381       0.005
   0.08928571  0.05952381  0.05952381       0.014
   0.11904762  0.05952381  0.05952381       0.014
   0.14880952  0.05952381  0.05952381       0.014
   0.17857143  0.05952381  0.05952381       0.007
   0.08928571  0.08928571  0.05952381       0.014
   0.11904762  0.08928571  0.05952381       0.028
   0.14880952  0.08928571  0.05952381       0.028
   0.17857143  0.08928571  0.05952381       0.014
   0.11904762  0.11904762  0.05952381       0.014
   0.14880952  0.11904762  0.05952381       0.028
   0.17857143  0.11904762  0.05952381       0.014
   0.14880952  0.14880952  0.05952381       0.014
   0.17857143  0.14880952  0.05952381       0.014
   0.17857143  0.17857143  0.05952381       0.003
   0.08928571  0.08928571  0.08928571       0.005
   0.11904762  0.08928571  0.08928571       0.014
   0.14880952  0.08928571  0.08928571       0.014
   0.17857143  0.08928571  0.08928571       0.007
   0.11904762  0.11904762  0.08928571       0.014
   0.14880952  0.11904762  0.08928571       0.028
   0.17857143  0.11904762  0.08928571       0.014
   0.14880952  0.14880952  0.08928571       0.014
   0.17857143  0.14880952  0.08928571       0.014
   0.17857143  0.17857143  0.08928571       0.003
   0.11904762  0.11904762  0.11904762       0.005
   0.14880952  0.11904762  0.11904762       0.014
   0.17857143  0.11904762  0.11904762       0.007
   0.14880952  0.14880952  0.11904762       0.014
   0.17857143  0.14880952  0.11904762       0.014
   0.17857143  0.17857143  0.11904762       0.003
   0.14880952  0.14880952  0.14880952       0.005
   0.17857143  0.14880952  0.14880952       0.007
   0.17857143  0.17857143  0.14880952       0.003
   0.17857143  0.17857143  0.17857143       0.001
 
 k-points in reciprocal lattice and weights: Fe bcc 12x12x12                         
   0.00000000  0.00000000  0.00000000       0.001
   0.08333333  0.00000000  0.00000000       0.003
   0.16666667  0.00000000  0.00000000       0.003
   0.25000000  0.00000000  0.00000000       0.003
   0.33333333  0.00000000  0.00000000       0.003
   0.41666667  0.00000000  0.00000000       0.003
   0.50000000  0.00000000  0.00000000       0.002
   0.08333333  0.08333333  0.00000000       0.007
   0.16666667  0.08333333  0.00000000       0.014
   0.25000000  0.08333333  0.00000000       0.014
   0.33333333  0.08333333  0.00000000       0.014
   0.41666667  0.08333333  0.00000000       0.014
   0.50000000  0.08333333  0.00000000       0.007
   0.16666667  0.16666667  0.00000000       0.007
   0.25000000  0.16666667  0.00000000       0.014
   0.33333333  0.16666667  0.00000000       0.014
   0.41666667  0.16666667  0.00000000       0.014
   0.50000000  0.16666667  0.00000000       0.007
   0.25000000  0.25000000  0.00000000       0.007
   0.33333333  0.25000000  0.00000000       0.014
   0.41666667  0.25000000  0.00000000       0.014
   0.50000000  0.25000000  0.00000000       0.007
   0.33333333  0.33333333  0.00000000       0.007
   0.41666667  0.33333333  0.00000000       0.014
   0.50000000  0.33333333  0.00000000       0.007
   0.41666667  0.41666667  0.00000000       0.007
   0.50000000  0.41666667  0.00000000       0.007
   0.50000000  0.50000000  0.00000000       0.002
   0.08333333  0.08333333  0.08333333       0.005
   0.16666667  0.08333333  0.08333333       0.014
   0.25000000  0.08333333  0.08333333       0.014
   0.33333333  0.08333333  0.08333333       0.014
   0.41666667  0.08333333  0.08333333       0.014
   0.50000000  0.08333333  0.08333333       0.007
   0.16666667  0.16666667  0.08333333       0.014
   0.25000000  0.16666667  0.08333333       0.028
   0.33333333  0.16666667  0.08333333       0.028
   0.41666667  0.16666667  0.08333333       0.028
   0.50000000  0.16666667  0.08333333       0.014
   0.25000000  0.25000000  0.08333333       0.014
   0.33333333  0.25000000  0.08333333       0.028
   0.41666667  0.25000000  0.08333333       0.028
   0.50000000  0.25000000  0.08333333       0.014
   0.33333333  0.33333333  0.08333333       0.014
   0.41666667  0.33333333  0.08333333       0.028
   0.50000000  0.33333333  0.08333333       0.014
   0.41666667  0.41666667  0.08333333       0.014
   0.50000000  0.41666667  0.08333333       0.014
   0.50000000  0.50000000  0.08333333       0.003
   0.16666667  0.16666667  0.16666667       0.005
   0.25000000  0.16666667  0.16666667       0.014
   0.33333333  0.16666667  0.16666667       0.014
   0.41666667  0.16666667  0.16666667       0.014
   0.50000000  0.16666667  0.16666667       0.007
   0.25000000  0.25000000  0.16666667       0.014
   0.33333333  0.25000000  0.16666667       0.028
   0.41666667  0.25000000  0.16666667       0.028
   0.50000000  0.25000000  0.16666667       0.014
   0.33333333  0.33333333  0.16666667       0.014
   0.41666667  0.33333333  0.16666667       0.028
   0.50000000  0.33333333  0.16666667       0.014
   0.41666667  0.41666667  0.16666667       0.014
   0.50000000  0.41666667  0.16666667       0.014
   0.50000000  0.50000000  0.16666667       0.003
   0.25000000  0.25000000  0.25000000       0.005
   0.33333333  0.25000000  0.25000000       0.014
   0.41666667  0.25000000  0.25000000       0.014
   0.50000000  0.25000000  0.25000000       0.007
   0.33333333  0.33333333  0.25000000       0.014
   0.41666667  0.33333333  0.25000000       0.028
   0.50000000  0.33333333  0.25000000       0.014
   0.41666667  0.41666667  0.25000000       0.014
   0.50000000  0.41666667  0.25000000       0.014
   0.50000000  0.50000000  0.25000000       0.003
   0.33333333  0.33333333  0.33333333       0.005
   0.41666667  0.33333333  0.33333333       0.014
   0.50000000  0.33333333  0.33333333       0.007
   0.41666667  0.41666667  0.33333333       0.014
   0.50000000  0.41666667  0.33333333       0.014
   0.50000000  0.50000000  0.33333333       0.003
   0.41666667  0.41666667  0.41666667       0.005
   0.50000000  0.41666667  0.41666667       0.007
   0.50000000  0.50000000  0.41666667       0.003
   0.50000000  0.50000000  0.50000000       0.001
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.50000000  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.40000000  1.40000000  1.40000000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     389
 k-point  2 :   0.0833 0.0000 0.0000  plane waves:     413
 k-point  3 :   0.1667 0.0000 0.0000  plane waves:     409
 k-point  4 :   0.2500 0.0000 0.0000  plane waves:     413
 k-point  5 :   0.3333 0.0000 0.0000  plane waves:     409
 k-point  6 :   0.4167 0.0000 0.0000  plane waves:     409
 k-point  7 :   0.5000 0.0000 0.0000  plane waves:     402
 k-point  8 :   0.0833 0.0833 0.0000  plane waves:     411
 k-point  9 :   0.1667 0.0833 0.0000  plane waves:     408
 k-point 10 :   0.2500 0.0833 0.0000  plane waves:     406
 k-point 11 :   0.3333 0.0833 0.0000  plane waves:     406
 k-point 12 :   0.4167 0.0833 0.0000  plane waves:     402
 k-point 13 :   0.5000 0.0833 0.0000  plane waves:     400
 k-point 14 :   0.1667 0.1667 0.0000  plane waves:     411
 k-point 15 :   0.2500 0.1667 0.0000  plane waves:     404
 k-point 16 :   0.3333 0.1667 0.0000  plane waves:     403
 k-point 17 :   0.4167 0.1667 0.0000  plane waves:     396
 k-point 18 :   0.5000 0.1667 0.0000  plane waves:     388
 k-point 19 :   0.2500 0.2500 0.0000  plane waves:     400
 k-point 20 :   0.3333 0.2500 0.0000  plane waves:     403
 k-point 21 :   0.4167 0.2500 0.0000  plane waves:     396
 k-point 22 :   0.5000 0.2500 0.0000  plane waves:     396
 k-point 23 :   0.3333 0.3333 0.0000  plane waves:     402
 k-point 24 :   0.4167 0.3333 0.0000  plane waves:     393
 k-point 25 :   0.5000 0.3333 0.0000  plane waves:     394
 k-point 26 :   0.4167 0.4167 0.0000  plane waves:     396
 k-point 27 :   0.5000 0.4167 0.0000  plane waves:     390
 k-point 28 :   0.5000 0.5000 0.0000  plane waves:     388
 k-point 29 :   0.0833 0.0833 0.0833  plane waves:     404
 k-point 30 :   0.1667 0.0833 0.0833  plane waves:     402
 k-point 31 :   0.2500 0.0833 0.0833  plane waves:     404
 k-point 32 :   0.3333 0.0833 0.0833  plane waves:     410
 k-point 33 :   0.4167 0.0833 0.0833  plane waves:     398
 k-point 34 :   0.5000 0.0833 0.0833  plane waves:     398
 k-point 35 :   0.1667 0.1667 0.0833  plane waves:     405
 k-point 36 :   0.2500 0.1667 0.0833  plane waves:     405
 k-point 37 :   0.3333 0.1667 0.0833  plane waves:     402
 k-point 38 :   0.4167 0.1667 0.0833  plane waves:     396
 k-point 39 :   0.5000 0.1667 0.0833  plane waves:     398
 k-point 40 :   0.2500 0.2500 0.0833  plane waves:     404
 k-point 41 :   0.3333 0.2500 0.0833  plane waves:     403
 k-point 42 :   0.4167 0.2500 0.0833  plane waves:     397
 k-point 43 :   0.5000 0.2500 0.0833  plane waves:     398
 k-point 44 :   0.3333 0.3333 0.0833  plane waves:     396
 k-point 45 :   0.4167 0.3333 0.0833  plane waves:     396
 k-point 46 :   0.5000 0.3333 0.0833  plane waves:     390
 k-point 47 :   0.4167 0.4167 0.0833  plane waves:     390
 k-point 48 :   0.5000 0.4167 0.0833  plane waves:     388
 k-point 49 :   0.5000 0.5000 0.0833  plane waves:     384
 k-point 50 :   0.1667 0.1667 0.1667  plane waves:     410
 k-point 51 :   0.2500 0.1667 0.1667  plane waves:     402
 k-point 52 :   0.3333 0.1667 0.1667  plane waves:     407
 k-point 53 :   0.4167 0.1667 0.1667  plane waves:     395
 k-point 54 :   0.5000 0.1667 0.1667  plane waves:     390
 k-point 55 :   0.2500 0.2500 0.1667  plane waves:     403
 k-point 56 :   0.3333 0.2500 0.1667  plane waves:     399
 k-point 57 :   0.4167 0.2500 0.1667  plane waves:     397
 k-point 58 :   0.5000 0.2500 0.1667  plane waves:     398
 k-point 59 :   0.3333 0.3333 0.1667  plane waves:     397
 k-point 60 :   0.4167 0.3333 0.1667  plane waves:     396
 k-point 61 :   0.5000 0.3333 0.1667  plane waves:     396
 k-point 62 :   0.4167 0.4167 0.1667  plane waves:     391
 k-point 63 :   0.5000 0.4167 0.1667  plane waves:     394
 k-point 64 :   0.5000 0.5000 0.1667  plane waves:     396
 k-point 65 :   0.2500 0.2500 0.2500  plane waves:     398
 k-point 66 :   0.3333 0.2500 0.2500  plane waves:     391
 k-point 67 :   0.4167 0.2500 0.2500  plane waves:     396
 k-point 68 :   0.5000 0.2500 0.2500  plane waves:     392
 k-point 69 :   0.3333 0.3333 0.2500  plane waves:     395
 k-point 70 :   0.4167 0.3333 0.2500  plane waves:     399
 k-point 71 :   0.5000 0.3333 0.2500  plane waves:     398
 k-point 72 :   0.4167 0.4167 0.2500  plane waves:     397
 k-point 73 :   0.5000 0.4167 0.2500  plane waves:     402
 k-point 74 :   0.5000 0.5000 0.2500  plane waves:     404
 k-point 75 :   0.3333 0.3333 0.3333  plane waves:     395
 k-point 76 :   0.4167 0.3333 0.3333  plane waves:     395
 k-point 77 :   0.5000 0.3333 0.3333  plane waves:     402
 k-point 78 :   0.4167 0.4167 0.3333  plane waves:     398
 k-point 79 :   0.5000 0.4167 0.3333  plane waves:     396
 k-point 80 :   0.5000 0.5000 0.3333  plane waves:     396
 k-point 81 :   0.4167 0.4167 0.4167  plane waves:     396
 k-point 82 :   0.5000 0.4167 0.4167  plane waves:     398
 k-point 83 :   0.5000 0.5000 0.4167  plane waves:     404
 k-point 84 :   0.5000 0.5000 0.5000  plane waves:     432

 maximum and minimum number of plane-waves per node :       216      188

 maximum number of plane-waves:       432
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    4
   IXMIN=   -5   IYMIN=   -5   IZMIN=   -5


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


 total amount of memory used by VASP MPI-rank0    34334. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2619. kBytes
   fftplans  :        308. kBytes
   grid      :        441. kBytes
   one-center:         15. kBytes
   wavefun   :        951. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 36   NGY  = 36   NGZ  = 36)
  gives a total of    729 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      16.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1400 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.633
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0013: real time    0.0013


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


    POTLOK:  cpu time    0.0055: real time    0.0055
    SETDIJ:  cpu time    0.1353: real time    0.1354
     EDDAV:  cpu time    0.1704: real time    0.1706
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.3121: real time    0.3124

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.7619272E+02  (-0.6328097E+03)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -217.82499683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.02583680
  PAW double counting   =      1109.69170683    -1125.09647265
  entropy T*S    EENTRO =        -0.00043227
  eigenvalues    EBANDS =       184.65784258
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        76.19271941 eV

  energy without entropy =       76.19315169  energy(sigma->0) =       76.19286350


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




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


     EDDAV:  cpu time    0.1610: real time    0.1611
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.1622: real time    0.1623

 eigenvalue-minimisations  :  2044
 total energy-change (2. order) :-0.9141990E+02  (-0.8505008E+02)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -217.82499683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.02583680
  PAW double counting   =      1109.69170683    -1125.09647265
  entropy T*S    EENTRO =        -0.00025026
  eigenvalues    EBANDS =        93.23775862
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.22718254 eV

  energy without entropy =      -15.22693228  energy(sigma->0) =      -15.22709912


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




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


     EDDAV:  cpu time    0.1696: real time    0.1697
       DOS:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1708: real time    0.1709

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) :-0.3197649E+01  (-0.2732923E+01)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -217.82499683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.02583680
  PAW double counting   =      1109.69170683    -1125.09647265
  entropy T*S    EENTRO =        -0.00031207
  eigenvalues    EBANDS =        90.04017175
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.42483122 eV

  energy without entropy =      -18.42451915  energy(sigma->0) =      -18.42472719


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




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


     EDDAV:  cpu time    0.1636: real time    0.1638
       DOS:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1647: real time    0.1649

 eigenvalue-minimisations  :  2092
 total energy-change (2. order) :-0.6355788E-01  (-0.6059210E-01)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -217.82499683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.02583680
  PAW double counting   =      1109.69170683    -1125.09647265
  entropy T*S    EENTRO =        -0.00019547
  eigenvalues    EBANDS =        89.97649727
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.48838910 eV

  energy without entropy =      -18.48819363  energy(sigma->0) =      -18.48832394


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




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


     EDDAV:  cpu time    0.1679: real time    0.1681
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.0115: real time    0.0115
    MIXING:  cpu time    0.0002: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1808: real time    0.1809

 eigenvalue-minimisations  :  2156
 total energy-change (2. order) :-0.7408164E-03  (-0.7392641E-03)
 number of electron      16.0000007 magnetization 
 augmentation part        7.1320771 magnetization 

 Broyden mixing:
  rms(total) = 0.16069E+01    rms(broyden)= 0.16065E+01
  rms(prec ) = 0.38158E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -217.82499683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.02583680
  PAW double counting   =      1109.69170683    -1125.09647265
  entropy T*S    EENTRO =        -0.00017223
  eigenvalues    EBANDS =        89.97573321
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.48912992 eV

  energy without entropy =      -18.48895769  energy(sigma->0) =      -18.48907251


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




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


    POTLOK:  cpu time    0.0030: real time    0.0030
    SETDIJ:  cpu time    0.1355: real time    0.1355
     EDDAV:  cpu time    0.1677: real time    0.1678
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.0133: real time    0.0133
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3210: real time    0.3212

 eigenvalue-minimisations  :  2036
 total energy-change (2. order) : 0.2743151E+01  (-0.2147563E+01)
 number of electron      16.0000009 magnetization 
 augmentation part        8.5754535 magnetization 

 Broyden mixing:
  rms(total) = 0.33910E+00    rms(broyden)= 0.33903E+00
  rms(prec ) = 0.73036E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9047
  0.9047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -183.04862236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.32899457
  PAW double counting   =      1221.45519156    -1232.08151247
  entropy T*S    EENTRO =         0.00071312
  eigenvalues    EBANDS =        54.86002197
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.74597866 eV

  energy without entropy =      -15.74669178  energy(sigma->0) =      -15.74621637


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




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


    POTLOK:  cpu time    0.0031: real time    0.0031
    SETDIJ:  cpu time    0.1347: real time    0.1347
     EDDAV:  cpu time    0.1640: real time    0.1641
       DOS:  cpu time    0.0011: real time    0.0012
    CHARGE:  cpu time    0.0113: real time    0.0113
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3145: real time    0.3147

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.2210494E+00  (-0.1286623E+00)
 number of electron      16.0000008 magnetization 
 augmentation part        8.2078444 magnetization 

 Broyden mixing:
  rms(total) = 0.12518E+00    rms(broyden)= 0.12510E+00
  rms(prec ) = 0.31627E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0118
  1.2926  0.7310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -188.31963044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.62378020
  PAW double counting   =      1290.39566404    -1304.59002485
  entropy T*S    EENTRO =         0.00010995
  eigenvalues    EBANDS =        63.62593686
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.52492929 eV

  energy without entropy =      -15.52503923  energy(sigma->0) =      -15.52496594


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




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


    POTLOK:  cpu time    0.0030: real time    0.0030
    SETDIJ:  cpu time    0.1344: real time    0.1344
     EDDAV:  cpu time    0.1821: real time    0.1822
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.0108: real time    0.0108
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3316: real time    0.3318

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.2716178E-01  (-0.1483165E-02)
 number of electron      16.0000008 magnetization 
 augmentation part        8.2504845 magnetization 

 Broyden mixing:
  rms(total) = 0.49556E-01    rms(broyden)= 0.49555E-01
  rms(prec ) = 0.11903E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4518
  0.7497  1.0536  2.5522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -185.75224692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.52515232
  PAW double counting   =      1347.93396774    -1363.53657413
  entropy T*S    EENTRO =         0.00014705
  eigenvalues    EBANDS =        62.59255149
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.49776750 eV

  energy without entropy =      -15.49791456  energy(sigma->0) =      -15.49781652


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




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


    POTLOK:  cpu time    0.0031: real time    0.0031
    SETDIJ:  cpu time    0.1344: real time    0.1344
     EDDAV:  cpu time    0.1956: real time    0.1958
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.0114: real time    0.0114
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3459: real time    0.3462

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.7044740E-02  (-0.3063996E-03)
 number of electron      16.0000008 magnetization 
 augmentation part        8.2669132 magnetization 

 Broyden mixing:
  rms(total) = 0.93271E-02    rms(broyden)= 0.93206E-02
  rms(prec ) = 0.15224E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4177
  2.6076  1.3546  0.7510  0.9575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -183.74107014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.45874961
  PAW double counting   =      1411.85143478    -1429.03918960
  entropy T*S    EENTRO =         0.00010450
  eigenvalues    EBANDS =        62.24001313
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.49072276 eV

  energy without entropy =      -15.49082726  energy(sigma->0) =      -15.49075760


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




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


    POTLOK:  cpu time    0.0034: real time    0.0034
    SETDIJ:  cpu time    0.1347: real time    0.1347
     EDDAV:  cpu time    0.1687: real time    0.1688
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.0111: real time    0.0111
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3193: real time    0.3195

 eigenvalue-minimisations  :  2132
 total energy-change (2. order) :-0.1394732E-05  (-0.1303087E-04)
 number of electron      16.0000008 magnetization 
 augmentation part        8.2649421 magnetization 

 Broyden mixing:
  rms(total) = 0.54233E-02    rms(broyden)= 0.54229E-02
  rms(prec ) = 0.73775E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6097
  2.6378  2.6378  0.7541  1.0682  0.9504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -183.82678024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.46315783
  PAW double counting   =      1411.75800526    -1428.90732183
  entropy T*S    EENTRO =         0.00010338
  eigenvalues    EBANDS =        62.28287649
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.49072416 eV

  energy without entropy =      -15.49082753  energy(sigma->0) =      -15.49075862


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




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


    POTLOK:  cpu time    0.0029: real time    0.0029
    SETDIJ:  cpu time    0.1351: real time    0.1352
     EDDAV:  cpu time    0.1766: real time    0.1768
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.0107: real time    0.0107
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3267: real time    0.3269

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) : 0.1868095E-04  (-0.3000931E-06)
 number of electron      16.0000008 magnetization 
 augmentation part        8.2645653 magnetization 

 Broyden mixing:
  rms(total) = 0.73091E-03    rms(broyden)= 0.73052E-03
  rms(prec ) = 0.10918E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4829
  2.6547  2.4698  1.1465  0.7550  1.0016  0.8699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -183.95098908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.46863995
  PAW double counting   =      1410.14562046    -1427.17729499
  entropy T*S    EENTRO =         0.00010199
  eigenvalues    EBANDS =        62.28398124
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.49070548 eV

  energy without entropy =      -15.49080747  energy(sigma->0) =      -15.49073947


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




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


    POTLOK:  cpu time    0.0027: real time    0.0027
    SETDIJ:  cpu time    0.0909: real time    0.0909
     EDDAV:  cpu time    0.1643: real time    0.1644
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.0110: real time    0.0110
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2700: real time    0.2702

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.1901385E-05  (-0.1404662E-07)
 number of electron      16.0000008 magnetization 
 augmentation part        8.2646565 magnetization 

 Broyden mixing:
  rms(total) = 0.16101E-03    rms(broyden)= 0.16090E-03
  rms(prec ) = 0.23107E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6410
  2.6864  2.5168  2.5168  0.7541  1.0622  0.9495  1.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -183.93331701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.46802081
  PAW double counting   =      1410.67280934    -1427.72005534
  entropy T*S    EENTRO =         0.00010180
  eigenvalues    EBANDS =        62.28249806
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.49070738 eV

  energy without entropy =      -15.49080918  energy(sigma->0) =      -15.49074131


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




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


    POTLOK:  cpu time    0.0027: real time    0.0027
    SETDIJ:  cpu time    0.0914: real time    0.0914
     EDDAV:  cpu time    0.1080: real time    0.1081
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.0078: real time    0.0078
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2110: real time    0.2111

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.2361353E-06  (-0.2763633E-08)
 number of electron      16.0000008 magnetization 
 augmentation part        8.2645935 magnetization 

 Broyden mixing:
  rms(total) = 0.19288E-04    rms(broyden)= 0.19086E-04
  rms(prec ) = 0.28027E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5622
  2.6098  2.5319  2.5319  0.7540  1.1300  1.0466  0.9879  0.9052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -183.93388005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.46805454
  PAW double counting   =      1410.70512621    -1427.75346727
  entropy T*S    EENTRO =         0.00010162
  eigenvalues    EBANDS =        62.28412239
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.49070761 eV

  energy without entropy =      -15.49080923  energy(sigma->0) =      -15.49074149


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




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


    POTLOK:  cpu time    0.0022: real time    0.0022
    SETDIJ:  cpu time    0.0916: real time    0.0916
     EDDAV:  cpu time    0.0842: real time    0.0843
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.0081: real time    0.0081
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1872: real time    0.1873

 eigenvalue-minimisations  :  1012
 total energy-change (2. order) :-0.2222373E-07  (-0.1068217E-09)
 number of electron      16.0000008 magnetization 
 augmentation part        8.2645925 magnetization 

 Broyden mixing:
  rms(total) = 0.72146E-05    rms(broyden)= 0.71811E-05
  rms(prec ) = 0.86881E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6446
  2.7703  2.5615  2.5615  2.1245  0.7540  1.0405  1.0405  1.0070  0.9418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -183.93389829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.46805720
  PAW double counting   =      1410.70660983    -1427.75497625
  entropy T*S    EENTRO =         0.00010161
  eigenvalues    EBANDS =        62.28416331
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.49070764 eV

  energy without entropy =      -15.49080924  energy(sigma->0) =      -15.49074151


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




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


    POTLOK:  cpu time    0.0022: real time    0.0022
    SETDIJ:  cpu time    0.0917: real time    0.0917
     EDDAV:  cpu time    0.0835: real time    0.0836
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.1783: real time    0.1784

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.7452400E-08  (-0.1479936E-10)
 number of electron      16.0000008 magnetization 
 augmentation part        8.2645925 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -183.93388133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.46805879
  PAW double counting   =      1410.70390603    -1427.75229638
  entropy T*S    EENTRO =         0.00010160
  eigenvalues    EBANDS =        62.28416870
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.49070763 eV

  energy without entropy =      -15.49080923  energy(sigma->0) =      -15.49074150


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -43.2851       2 -43.2851
 
 
 
 E-fermi :   6.2291     XC(G=0): -13.3591     alpha+bet :-14.1221


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.3877      2.00000
      2       1.8749      2.00000
      3       1.8749      2.00000
      4       4.5523      2.00000
      5       4.5523      2.00000
      6       4.5523      2.00000
      7       6.1850      1.67283
      8       6.1850      1.67280
      9       7.1948     -0.00000
     10       7.1948     -0.00000
     11       7.1948     -0.00000
     12      16.4806      0.00000

 k-point     2 :       0.0833    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.2394      2.00000
      2       1.9379      2.00000
      3       1.9430      2.00000
      4       4.5491      2.00000
      5       4.5491      2.00000
      6       4.5951      2.00000
      7       6.1095      2.07065
      8       6.2145      1.24510
      9       7.0538     -0.00000
     10       7.0538     -0.00000
     11       7.1471     -0.00000
     12      15.5372      0.00000

 k-point     3 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.8034      2.00000
      2       2.1063      2.00000
      3       2.1460      2.00000
      4       4.5470      2.00000
      5       4.5470      2.00000
      6       4.7210      2.00000
      7       5.8879      2.00002
      8       6.2989      0.08152
      9       6.6890     -0.00000
     10       6.6890     -0.00000
     11       7.0092     -0.00000
     12      13.6155      0.00000

 k-point     4 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.1090      2.00000
      2       2.3077      2.00000
      3       2.4725      2.00000
      4       4.5649      2.00000
      5       4.5649      2.00000
      6       4.9225      2.00000
      7       5.5349      2.00000
      8       6.2168      1.20659
      9       6.2168      1.20656
     10       6.4289     -0.01609
     11       6.7910     -0.00000
     12      11.5675      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.2138      2.00000
      2       2.4137      2.00000
      3       2.9046      2.00000
      4       4.6294      2.00000
      5       4.6294      2.00000
      6       5.0747      2.00000
      7       5.1876      2.00000
      8       5.7400      2.00000
      9       5.7400      2.00000
     10       6.5092     -0.00054
     11       6.6056     -0.00000
     12       9.7228      0.00000

 k-point     6 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.7750      2.00000
      2       2.2454      2.00000
      3       3.4163      2.00000
      4       4.5413      2.00000
      5       4.7660      2.00000
      6       4.7660      2.00000
      7       5.3218      2.00000
      8       5.3218      2.00000
      9       5.5002      2.00000
     10       6.1844      1.67948
     11       6.8728     -0.00000
     12       8.2834     -0.00000

 k-point     7 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       1.6713      2.00000
      2       1.6713      2.00000
      3       3.9748      2.00000
      4       3.9748      2.00000
      5       4.9944      2.00000
      6       4.9944      2.00000
      7       4.9944      2.00000
      8       4.9944      2.00000
      9       5.8401      2.00000
     10       5.8401      2.00000
     11       7.3637     -0.00000
     12       7.3637     -0.00000

 k-point     8 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1      -2.0928      2.00000
      2       2.0045      2.00000
      3       2.0071      2.00000
      4       4.4645      2.00000
      5       4.5401      2.00000
      6       4.7188      2.00000
      7       6.0972      2.06850
      8       6.1923      1.57822
      9       6.8157     -0.00000
     10       6.9142     -0.00000
     11       7.2138     -0.00000
     12      15.5865      0.00000

 k-point     9 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1      -1.6625      2.00000
      2       2.1720      2.00000
      3       2.2047      2.00000
      4       4.3972      2.00000
      5       4.5205      2.00000
      6       4.9078      2.00000
      7       5.9224      2.00013
      8       6.2629      0.46319
      9       6.4020     -0.03459
     10       6.5566     -0.00004
     11       7.1633     -0.00000
     12      13.8051      0.00000

 k-point    10 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -0.9789      2.00000
      2       2.3715      2.00000
      3       2.5181      2.00000
      4       4.3740      2.00000
      5       4.5059      2.00000
      6       5.1470      2.00000
      7       5.6227      2.00000
      8       5.9236      2.00014
      9       6.1086      2.07079
     10       6.3970     -0.03894
     11       6.9945     -0.00000
     12      11.7440      0.00000

 k-point    11 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -0.1021      2.00000
      2       2.4695      2.00000
      3       2.9278      2.00000
      4       4.4110      2.00000
      5       4.4835      2.00000
      6       5.2780      2.00000
      7       5.4329      2.00000
      8       5.4563      2.00000
      9       5.6875      2.00000
     10       6.5784     -0.00001
     11       6.7406     -0.00000
     12       9.8694      0.00000

 k-point    12 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1       0.8594      2.00000
      2       2.2912      2.00000
      3       3.4040      2.00000
      4       4.3133      2.00000
      5       4.5281      2.00000
      6       5.0522      2.00000
      7       5.0798      2.00000
      8       5.3664      2.00000
      9       5.7543      2.00000
     10       6.4316     -0.01477
     11       6.8577     -0.00000
     12       8.3751     -0.00000

 k-point    13 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1       1.7266      2.00000
      2       1.7266      2.00000
      3       3.8989      2.00000
      4       3.8989      2.00000
      5       4.7399      2.00000
      6       4.7399      2.00000
      7       5.1541      2.00000
      8       5.1541      2.00000
      9       6.0945      2.06710
     10       6.0945      2.06710
     11       7.3886     -0.00000
     12       7.3886     -0.00000

 k-point    14 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -1.2507      2.00000
      2       2.3126      2.00000
      3       2.4060      2.00000
      4       4.2300      2.00000
      5       4.4610      2.00000
      6       5.1906      2.00000
      7       5.9279      2.00017
      8       5.9487      2.00054
      9       6.2181      1.18510
     10       6.2310      0.96759
     11       7.2675     -0.00000
     12      13.7986      0.00000

 k-point    15 :       0.2500    0.1667    0.0000
  band No.  band energies     occupation 
      1      -0.6038      2.00000
      2       2.4672      2.00000
      3       2.7164      2.00000
      4       4.1190      2.00000
      5       4.4012      2.00000
      6       5.4292      2.00000
      7       5.5052      2.00000
      8       5.8062      2.00000
      9       5.8632      2.00000
     10       6.3157     -0.01006
     11       7.2317     -0.00000
     12      12.1023      0.00000

 k-point    16 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1       0.2090      2.00000
      2       2.5201      2.00000
      3       3.0911      2.00000
      4       4.0847      2.00000
      5       4.3364      2.00000
      6       4.9692      2.00000
      7       5.5934      2.00000
      8       5.6053      2.00000
      9       5.8408      2.00000
     10       6.5002     -0.00086
     11       7.0745     -0.00000
     12      10.2072      0.00000

 k-point    17 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1       1.0712      2.00000
      2       2.3256      2.00000
      3       3.4981      2.00000
      4       4.1450      2.00000
      5       4.1877      2.00000
      6       4.5894      2.00000
      7       5.4836      2.00000
      8       5.4877      2.00000
      9       6.1856      1.66482
     10       6.8098     -0.00000
     11       6.8276     -0.00000
     12       8.5998     -0.00000

 k-point    18 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1       1.8239      2.00000
      2       1.8239      2.00000
      3       3.8896      2.00000
      4       3.8896      2.00000
      5       4.3121      2.00000
      6       4.3121      2.00000
      7       5.4695      2.00000
      8       5.4695      2.00000
      9       6.5221     -0.00027
     10       6.5221     -0.00027
     11       7.4514     -0.00000
     12       7.4514     -0.00000

 k-point    19 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.0324      2.00000
      2       2.4972      2.00000
      3       3.0694      2.00000
      4       3.9211      2.00000
      5       4.3481      2.00000
      6       4.9311      2.00000
      7       5.6410      2.00000
      8       5.8827      2.00001
      9       5.9321      2.00022
     10       6.2667      0.41110
     11       7.3414     -0.00000
     12      11.8546      0.00000

 k-point    20 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.6443      2.00000
      2       2.4214      2.00000
      3       3.4834      2.00000
      4       3.8094      2.00000
      5       4.3745      2.00000
      6       4.4914      2.00000
      7       5.5648      2.00000
      8       5.8895      2.00002
      9       6.2562      0.55995
     10       6.3900     -0.04536
     11       7.3123     -0.00000
     12      10.4227      0.00000

 k-point    21 :       0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.2999      2.00000
      2       2.2018      2.00000
      3       3.8030      2.00000
      4       3.8861      2.00000
      5       4.1458      2.00000
      6       4.3812      2.00000
      7       5.6432      2.00000
      8       5.8385      2.00000
      9       6.6085     -0.00000
     10       6.7194     -0.00000
     11       7.1627     -0.00000
     12       8.8117     -0.00000

 k-point    22 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.8292      2.00000
      2       1.8292      2.00000
      3       3.9141      2.00000
      4       3.9141      2.00000
      5       4.2127      2.00000
      6       4.2127      2.00000
      7       5.7705      2.00000
      8       5.7705      2.00000
      9       6.9188     -0.00000
     10       6.9188     -0.00000
     11       7.5065     -0.00000
     12       7.5065     -0.00000

 k-point    23 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1       1.0876      2.00000
      2       2.2251      2.00000
      3       3.6242      2.00000
      4       3.9920      2.00000
      5       4.0848      2.00000
      6       4.6600      2.00000
      7       5.6496      2.00000
      8       6.0457      2.02630
      9       6.3318     -0.05539
     10       6.6420     -0.00000
     11       7.4158     -0.00000
     12       9.9583      0.00000

 k-point    24 :       0.4167    0.3333    0.0000
  band No.  band energies     occupation 
      1       1.4507      2.00000
      2       1.9891      2.00000
      3       3.5511      2.00000
      4       3.7829      2.00000
      5       4.4951      2.00000
      6       4.9756      2.00000
      7       5.8201      2.00000
      8       6.0737      2.05036
      9       6.5690     -0.00002
     10       6.9738     -0.00000
     11       7.3831     -0.00000
     12       8.7608     -0.00000

 k-point    25 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1       1.7365      2.00000
      2       1.7365      2.00000
      3       3.6027      2.00000
      4       3.6027      2.00000
      5       4.8810      2.00000
      6       4.8810      2.00000
      7       5.9948      2.00454
      8       5.9948      2.00454
      9       7.2287     -0.00000
     10       7.2287     -0.00000
     11       7.4598     -0.00000
     12       7.4598     -0.00000

 k-point    26 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1       1.5411      2.00000
      2       1.7881      2.00000
      3       3.4140      2.00000
      4       3.5306      2.00000
      5       5.1610      2.00000
      6       5.7857      2.00000
      7       5.9898      2.00368
      8       6.2100      1.31697
      9       6.3905     -0.04483
     10       7.2530     -0.00000
     11       7.4708     -0.00000
     12       8.1873     -0.00000

 k-point    27 :       0.5000    0.4167    0.0000
  band No.  band energies     occupation 
      1       1.6397      2.00000
      2       1.6397      2.00000
      3       3.4060      2.00000
      4       3.4060      2.00000
      5       5.7228      2.00000
      6       5.7228      2.00000
      7       6.1293      2.04990
      8       6.1293      2.04990
      9       7.1837     -0.00000
     10       7.1837     -0.00000
     11       7.4242     -0.00000
     12       7.4242     -0.00000

 k-point    28 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.6012      2.00000
      2       1.6012      2.00000
      3       3.3387      2.00000
      4       3.3387      2.00000
      5       6.1621      1.89844
      6       6.1621      1.89844
      7       6.4148     -0.02470
      8       6.4148     -0.02470
      9       6.7301     -0.00000
     10       6.7301     -0.00000
     11       7.4910     -0.00000
     12       7.4910     -0.00000

 k-point    29 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.9478      2.00000
      2       2.0707      2.00000
      3       2.0707      2.00000
      4       4.4524      2.00000
      5       4.4524      2.00000
      6       4.8439      2.00000
      7       6.1321      2.04363
      8       6.1321      2.04362
      9       6.4988     -0.00092
     10       7.0746     -0.00000
     11       7.0746     -0.00000
     12      15.8564      0.00000

 k-point    30 :       0.1667    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.5226      2.00000
      2       2.2441      2.00000
      3       2.2569      2.00000
      4       4.3518      2.00000
      5       4.4205      2.00000
      6       5.0657      2.00000
      7       5.9573      2.00083
      8       6.0378      2.02095
      9       6.2282      1.01485
     10       6.7162     -0.00000
     11       7.1113     -0.00000
     12      14.0037      0.00000

 k-point    31 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -0.8488      2.00000
      2       2.4472      2.00000
      3       2.5532      2.00000
      4       4.3054      2.00000
      5       4.3764      2.00000
      6       5.3356      2.00000
      7       5.5588      2.00000
      8       5.6916      2.00000
      9       6.2608      0.49300
     10       6.3691     -0.06353
     11       7.0079     -0.00000
     12      11.9288      0.00000

 k-point    32 :       0.3333    0.0833    0.0833
  band No.  band energies     occupation 
      1       0.0113      2.00000
      2       2.5401      2.00000
      3       2.9374      2.00000
      4       4.3091      2.00000
      5       4.3373      2.00000
      6       5.1485      2.00000
      7       5.3940      2.00000
      8       5.6439      2.00000
      9       5.8143      2.00000
     10       6.5557     -0.00004
     11       6.8030     -0.00000
     12      10.0334      0.00000

 k-point    33 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1       0.9479      2.00000
      2       2.3495      2.00000
      3       3.3753      2.00000
      4       4.1445      2.00000
      5       4.4568      2.00000
      6       4.8566      2.00000
      7       5.1943      2.00000
      8       5.4494      2.00000
      9       5.9648      2.00120
     10       6.5413     -0.00009
     11       6.8562     -0.00000
     12       8.4986     -0.00000

 k-point    34 :       0.5000    0.0833    0.0833
  band No.  band energies     occupation 
      1       1.7899      2.00000
      2       1.7899      2.00000
      3       3.8092      2.00000
      4       3.8092      2.00000
      5       4.6407      2.00000
      6       4.6407      2.00000
      7       5.2208      2.00000
      8       5.2208      2.00000
      9       6.2616      0.48156
     10       6.2616      0.48156
     11       7.4460     -0.00000
     12       7.4460     -0.00000

 k-point    35 :       0.1667    0.1667    0.0833
  band No.  band energies     occupation 
      1      -1.1141      2.00000
      2       2.3887      2.00000
      3       2.4529      2.00000
      4       4.2032      2.00000
      5       4.3349      2.00000
      6       5.3566      2.00000
      7       5.5411      2.00000
      8       5.9885      2.00348
      9       6.1872      1.64519
     10       6.5226     -0.00027
     11       7.1291     -0.00000
     12      14.0540      0.00000

 k-point    36 :       0.2500    0.1667    0.0833
  band No.  band energies     occupation 
      1      -0.4738      2.00000
      2       2.5574      2.00000
      3       2.7413      2.00000
      4       4.0847      2.00000
      5       4.2614      2.00000
      6       5.0698      2.00000
      7       5.6894      2.00000
      8       5.8497      2.00000
      9       6.1414      2.01446
     10       6.2976      0.09096
     11       7.1124     -0.00000
     12      12.3203      0.00000

 k-point    37 :       0.3333    0.1667    0.0833
  band No.  band energies     occupation 
      1       0.3273      2.00000
      2       2.6199      2.00000
      3       3.0739      2.00000
      4       4.0308      2.00000
      5       4.2034      2.00000
      6       4.7130      2.00000
      7       5.6501      2.00000
      8       5.7940      2.00000
      9       6.0433      2.02458
     10       6.4937     -0.00118
     11       6.9848     -0.00000
     12      10.4150      0.00000

 k-point    38 :       0.4167    0.1667    0.0833
  band No.  band energies     occupation 
      1       1.1718      2.00000
      2       2.4140      2.00000
      3       3.4244      2.00000
      4       3.9545      2.00000
      5       4.2176      2.00000
      6       4.4928      2.00000
      7       5.5124      2.00000
      8       5.5758      2.00000
      9       6.3285     -0.04884
     10       6.7764     -0.00000
     11       6.8767     -0.00000
     12       8.8007     -0.00000

 k-point    39 :       0.5000    0.1667    0.0833
  band No.  band energies     occupation 
      1       1.9090      2.00000
      2       1.9090      2.00000
      3       3.7416      2.00000
      4       3.7416      2.00000
      5       4.3342      2.00000
      6       4.3342      2.00000
      7       5.4910      2.00000
      8       5.4910      2.00000
      9       6.5461     -0.00007
     10       6.5461     -0.00007
     11       7.6167     -0.00000
     12       7.6167     -0.00000

 k-point    40 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1       0.0966      2.00000
      2       2.5928      2.00000
      3       3.0880      2.00000
      4       3.8890      2.00000
      5       4.1992      2.00000
      6       4.6277      2.00000
      7       5.8941      2.00002
      8       5.9563      2.00079
      9       6.0897      2.06395
     10       6.2580      0.53296
     11       7.1944     -0.00000
     12      12.1309      0.00000

 k-point    41 :       0.3333    0.2500    0.0833
  band No.  band energies     occupation 
      1       0.7689      2.00000
      2       2.5222      2.00000
      3       3.4636      2.00000
      4       3.7735      2.00000
      5       4.2148      2.00000
      6       4.3048      2.00000
      7       5.7318      2.00000
      8       5.9050      2.00005
      9       6.3518     -0.07091
     10       6.5259     -0.00022
     11       7.1595     -0.00000
     12      10.7004      0.00000

 k-point    42 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1       1.4144      2.00000
      2       2.3012      2.00000
      3       3.7356      2.00000
      4       3.7414      2.00000
      5       4.1582      2.00000
      6       4.2679      2.00000
      7       5.7196      2.00000
      8       5.8335      2.00000
      9       6.5185     -0.00033
     10       7.0018     -0.00000
     11       7.0548     -0.00000
     12       9.1158      0.00000

 k-point    43 :       0.5000    0.2500    0.0833
  band No.  band energies     occupation 
      1       1.9321      2.00000
      2       1.9321      2.00000
      3       3.7689      2.00000
      4       3.7689      2.00000
      5       4.2280      2.00000
      6       4.2280      2.00000
      7       5.7834      2.00000
      8       5.7834      2.00000
      9       6.7564     -0.00000
     10       6.7564     -0.00000
     11       7.8638     -0.00000
     12       7.8638     -0.00000

 k-point    44 :       0.3333    0.3333    0.0833
  band No.  band energies     occupation 
      1       1.2140      2.00000
      2       2.3230      2.00000
      3       3.5964      2.00000
      4       3.9628      2.00000
      5       3.9650      2.00000
      6       4.4480      2.00000
      7       5.7590      2.00000
      8       6.0532      2.03207
      9       6.3329     -0.05727
     10       6.9286     -0.00000
     11       7.2221     -0.00000
     12      10.3179      0.00000

 k-point    45 :       0.4167    0.3333    0.0833
  band No.  band energies     occupation 
      1       1.5690      2.00000
      2       2.0879      2.00000
      3       3.5211      2.00000
      4       3.7083      2.00000
      5       4.4426      2.00000
      6       4.7622      2.00000
      7       5.8764      2.00001
      8       6.0624      2.04000
      9       6.4736     -0.00296
     10       7.1246     -0.00000
     11       7.3944     -0.00000
     12       9.2057      0.00000

 k-point    46 :       0.5000    0.3333    0.0833
  band No.  band energies     occupation 
      1       1.8430      2.00000
      2       1.8430      2.00000
      3       3.5583      2.00000
      4       3.5583      2.00000
      5       4.7664      2.00000
      6       4.7664      2.00000
      7       6.0071      2.00736
      8       6.0071      2.00736
      9       6.8315     -0.00000
     10       6.8315     -0.00000
     11       8.0971     -0.00000
     12       8.0971     -0.00000

 k-point    47 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       1.6538      2.00000
      2       1.8886      2.00000
      3       3.3927      2.00000
      4       3.4944      2.00000
      5       5.0487      2.00000
      6       5.4302      2.00000
      7       6.0270      2.01492
      8       6.1621      1.89843
      9       6.3937     -0.04191
     10       7.0582     -0.00000
     11       7.7664     -0.00000
     12       8.8462     -0.00000

 k-point    48 :       0.5000    0.4167    0.0833
  band No.  band energies     occupation 
      1       1.7451      2.00000
      2       1.7451      2.00000
      3       3.3824      2.00000
      4       3.3824      2.00000
      5       5.5193      2.00000
      6       5.5193      2.00000
      7       6.1399      2.01999
      8       6.1399      2.01999
      9       6.7044     -0.00000
     10       6.7044     -0.00000
     11       8.2387     -0.00000
     12       8.2387     -0.00000

 k-point    49 :       0.5000    0.5000    0.0833
  band No.  band energies     occupation 
      1       1.7061      2.00000
      2       1.7061      2.00000
      3       3.3201      2.00000
      4       3.3201      2.00000
      5       6.0706      2.04748
      6       6.0706      2.04748
      7       6.1807      1.72264
      8       6.1807      1.72264
      9       6.4176     -0.02277
     10       6.4176     -0.02277
     11       8.2801     -0.00000
     12       8.2801     -0.00000

 k-point    50 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation 
      1      -0.7167      2.00000
      2       2.5886      2.00000
      3       2.5886      2.00000
      4       4.1291      2.00000
      5       4.1291      2.00000
      6       5.0155      2.00000
      7       5.6911      2.00000
      8       6.0971      2.06845
      9       6.0971      2.06845
     10       6.7846     -0.00000
     11       6.7846     -0.00000
     12      14.7476      0.00000

 k-point    51 :       0.2500    0.1667    0.1667
  band No.  band energies     occupation 
      1      -0.0996      2.00000
      2       2.7976      2.00000
      3       2.8122      2.00000
      4       3.9880      2.00000
      5       4.0229      2.00000
      6       4.5583      2.00000
      7       5.9598      2.00093
      8       6.0777      2.05401
      9       6.2504      0.64903
     10       6.3717     -0.06161
     11       6.8914     -0.00000
     12      12.8346      0.00000

 k-point    52 :       0.3333    0.1667    0.1667
  band No.  band energies     occupation 
      1       0.6582      2.00000
      2       2.8586      2.00000
      3       3.0528      2.00000
      4       3.8961      2.00000
      5       3.9668      2.00000
      6       4.3112      2.00000
      7       5.8023      2.00000
      8       6.0018      2.00599
      9       6.3501     -0.07085
     10       6.5791     -0.00001
     11       6.8556     -0.00000
     12      10.9074      0.00000

 k-point    53 :       0.4167    0.1667    0.1667
  band No.  band energies     occupation 
      1       1.4339      2.00000
      2       2.5922      2.00000
      3       3.3185      2.00000
      4       3.7462      2.00000
      5       4.0741      2.00000
      6       4.2802      2.00000
      7       5.6742      2.00000
      8       5.7461      2.00000
      9       6.4698     -0.00348
     10       6.7282     -0.00000
     11       7.1688     -0.00000
     12       9.2657      0.00000

 k-point    54 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1       2.0990      2.00000
      2       2.0990      2.00000
      3       3.5563      2.00000
      4       3.5563      2.00000
      5       4.2241      2.00000
      6       4.2241      2.00000
      7       5.6391      2.00000
      8       5.6391      2.00000
      9       6.5846     -0.00001
     10       6.5846     -0.00001
     11       8.0229     -0.00000
     12       8.0229     -0.00000

 k-point    55 :       0.2500    0.2500    0.1667
  band No.  band energies     occupation 
      1       0.4660      2.00000
      2       2.8582      2.00000
      3       3.1384      2.00000
      4       3.8029      2.00000
      5       3.9154      2.00000
      6       4.1281      2.00000
      7       6.0496      2.02920
      8       6.2305      0.97665
      9       6.2467      0.70778
     10       6.5280     -0.00020
     11       6.8560     -0.00000
     12      12.8581      0.00000

 k-point    56 :       0.3333    0.2500    0.1667
  band No.  band energies     occupation 
      1       1.1218      2.00000
      2       2.8029      2.00000
      3       3.3862      2.00000
      4       3.6827      2.00000
      5       3.8936      2.00000
      6       3.9687      2.00000
      7       5.9901      2.00373
      8       6.0209      2.01217
      9       6.3460     -0.06987
     10       6.8502     -0.00000
     11       7.0218     -0.00000
     12      11.3743      0.00000

 k-point    57 :       0.4167    0.2500    0.1667
  band No.  band energies     occupation 
      1       1.7283      2.00000
      2       2.5618      2.00000
      3       3.4714      2.00000
      4       3.6008      2.00000
      5       4.0048      2.00000
      6       4.0891      2.00000
      7       5.8933      2.00002
      8       5.9069      2.00005
      9       6.4753     -0.00274
     10       6.7523     -0.00000
     11       7.6357     -0.00000
     12       9.7773      0.00000

 k-point    58 :       0.5000    0.2500    0.1667
  band No.  band energies     occupation 
      1       2.2012      2.00000
      2       2.2012      2.00000
      3       3.5330      2.00000
      4       3.5330      2.00000
      5       4.1294      2.00000
      6       4.1294      2.00000
      7       5.8674      2.00000
      8       5.8674      2.00000
      9       6.6070     -0.00000
     10       6.6070     -0.00000
     11       8.5140     -0.00000
     12       8.5140     -0.00000

 k-point    59 :       0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1       1.5759      2.00000
      2       2.5908      2.00000
      3       3.5232      2.00000
      4       3.6976      2.00000
      5       3.8826      2.00000
      6       4.0215      2.00000
      7       5.9917      2.00399
      8       6.1109      2.07032
      9       6.3339     -0.05880
     10       6.8603     -0.00000
     11       7.5381     -0.00000
     12      11.1756      0.00000

 k-point    60 :       0.4167    0.3333    0.1667
  band No.  band energies     occupation 
      1       1.9044      2.00000
      2       2.3574      2.00000
      3       3.4457      2.00000
      4       3.5414      2.00000
      5       4.2770      2.00000
      6       4.3057      2.00000
      7       6.0164      2.01038
      8       6.1032      2.07057
      9       6.4278     -0.01667
     10       6.7692     -0.00000
     11       8.1444     -0.00000
     12      10.1025      0.00000

 k-point    61 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1       2.1376      2.00000
      2       2.1376      2.00000
      3       3.4526      2.00000
      4       3.4526      2.00000
      5       4.4539      2.00000
      6       4.4539      2.00000
      7       6.0671      2.04423
      8       6.0671      2.04423
      9       6.5890     -0.00000
     10       6.5890     -0.00000
     11       8.9781      0.00000
     12       8.9781      0.00000

 k-point    62 :       0.4167    0.4167    0.1667
  band No.  band energies     occupation 
      1       1.9739      2.00000
      2       2.1670      2.00000
      3       3.3379      2.00000
      4       3.4081      2.00000
      5       4.7319      2.00000
      6       4.7882      2.00000
      7       6.1228      2.06101
      8       6.1975      1.50690
      9       6.4013     -0.03519
     10       6.6844     -0.00000
     11       8.6920     -0.00000
     12       9.9364      0.00000

 k-point    63 :       0.5000    0.4167    0.1667
  band No.  band energies     occupation 
      1       2.0415      2.00000
      2       2.0415      2.00000
      3       3.3244      2.00000
      4       3.3244      2.00000
      5       4.9901      2.00000
      6       4.9901      2.00000
      7       6.1914      1.59097
      8       6.1914      1.59097
      9       6.5038     -0.00072
     10       6.5038     -0.00072
     11       9.3301      0.00000
     12       9.3301      0.00000

 k-point    64 :       0.5000    0.5000    0.1667
  band No.  band energies     occupation 
      1       2.0018      2.00000
      2       2.0018      2.00000
      3       3.2733      2.00000
      4       3.2733      2.00000
      5       5.2683      2.00000
      6       5.2683      2.00000
      7       6.2320      0.95053
      8       6.2320      0.95053
      9       6.4252     -0.01811
     10       6.4252     -0.01811
     11       9.4696      0.00000
     12       9.4696      0.00000

 k-point    65 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.0167      2.00000
      2       3.2064      2.00000
      3       3.2064      2.00000
      4       3.6701      2.00000
      5       3.6875      2.00000
      6       3.6875      2.00000
      7       6.1820      1.70749
      8       6.1820      1.70746
      9       6.4956     -0.00107
     10       6.4956     -0.00107
     11       7.0468     -0.00000
     12      13.8705      0.00000

 k-point    66 :       0.3333    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.6267      2.00000
      2       3.1244      2.00000
      3       3.2755      2.00000
      4       3.5702      2.00000
      5       3.6247      2.00000
      6       3.7177      2.00000
      7       6.1172      2.06699
      8       6.2189      1.17219
      9       6.3235     -0.03659
     10       6.6082     -0.00000
     11       7.6125     -0.00000
     12      12.1535      0.00000

 k-point    67 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1       2.1282      2.00000
      2       2.7836      2.00000
      3       3.3365      2.00000
      4       3.4714      2.00000
      5       3.7747      2.00000
      6       3.9699      2.00000
      7       6.0530      2.03194
      8       6.0640      2.04145
      9       6.4432     -0.00987
     10       6.6034     -0.00000
     11       8.2932     -0.00000
     12      10.5250      0.00000

 k-point    68 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1       2.4758      2.00000
      2       2.4758      2.00000
      3       3.3968      2.00000
      4       3.3968      2.00000
      5       3.9793      2.00000
      6       3.9793      2.00000
      7       6.0214      2.01235
      8       6.0214      2.01235
      9       6.5354     -0.00013
     10       6.5354     -0.00013
     11       9.2278      0.00000
     12       9.2278      0.00000

 k-point    69 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1       2.1134      2.00000
      2       2.9180      2.00000
      3       3.4315      2.00000
      4       3.4717      2.00000
      5       3.6093      2.00000
      6       3.7497      2.00000
      7       6.2088      1.33568
      8       6.2203      1.14935
      9       6.3295     -0.05107
     10       6.5601     -0.00003
     11       8.2459     -0.00000
     12      12.2904      0.00000

 k-point    70 :       0.4167    0.3333    0.2500
  band No.  band energies     occupation 
      1       2.3884      2.00000
      2       2.6915      2.00000
      3       3.3633      2.00000
      4       3.4064      2.00000
      5       3.8453      2.00000
      6       4.0316      2.00000
      7       6.1775      1.75742
      8       6.1970      1.51376
      9       6.4127     -0.02620
     10       6.5490     -0.00006
     11       8.9764      0.00000
     12      11.1428      0.00000

 k-point    71 :       0.5000    0.3333    0.2500
  band No.  band energies     occupation 
      1       2.5295      2.00000
      2       2.5295      2.00000
      3       3.3577      2.00000
      4       3.3577      2.00000
      5       4.0777      2.00000
      6       4.0777      2.00000
      7       6.1744      1.79004
      8       6.1744      1.79004
      9       6.4923     -0.00126
     10       6.4923     -0.00126
     11       9.9239      0.00000
     12       9.9239      0.00000

 k-point    72 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       2.4431      2.00000
      2       2.5447      2.00000
      3       3.2754      2.00000
      4       3.3351      2.00000
      5       4.1961      2.00000
      6       4.3109      2.00000
      7       6.2425      0.77541
      8       6.2732      0.32854
      9       6.4103     -0.02799
     10       6.5094     -0.00054
     11       9.7079      0.00000
     12      11.1925      0.00000

 k-point    73 :       0.5000    0.4167    0.2500
  band No.  band energies     occupation 
      1       2.4637      2.00000
      2       2.4637      2.00000
      3       3.2667      2.00000
      4       3.2667      2.00000
      5       4.4165      2.00000
      6       4.4165      2.00000
      7       6.2739      0.32026
      8       6.2739      0.32026
      9       6.4541     -0.00657
     10       6.4541     -0.00657
     11      10.5191      0.00000
     12      10.5191      0.00000

 k-point    74 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1       2.4299      2.00000
      2       2.4299      2.00000
      3       3.2233      2.00000
      4       3.2233      2.00000
      5       4.5881      2.00000
      6       4.5881      2.00000
      7       6.3040      0.04821
      8       6.3040      0.04821
      9       6.4357     -0.01284
     10       6.4357     -0.01284
     11      10.7924      0.00000
     12      10.7924      0.00000

 k-point    75 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1       2.6730      2.00000
      2       2.9673      2.00000
      3       3.3545      2.00000
      4       3.3545      2.00000
      5       3.5909      2.00000
      6       3.5909      2.00000
      7       6.3168     -0.01436
      8       6.3168     -0.01437
      9       6.3801     -0.05447
     10       6.3801     -0.05447
     11       8.9973      0.00000
     12      13.5679      0.00000

 k-point    76 :       0.4167    0.3333    0.3333
  band No.  band energies     occupation 
      1       2.8451      2.00000
      2       2.8537      2.00000
      3       3.3210      2.00000
      4       3.4465      2.00000
      5       3.5462      2.00000
      6       3.8335      2.00000
      7       6.2983      0.08624
      8       6.3018      0.06208
      9       6.4053     -0.03192
     10       6.4537     -0.00668
     11       9.8374      0.00000
     12      12.1635      0.00000

 k-point    77 :       0.5000    0.3333    0.3333
  band No.  band energies     occupation 
      1       2.8110      2.00000
      2       2.8110      2.00000
      3       3.3508      2.00000
      4       3.3508      2.00000
      5       3.8352      2.00000
      6       3.8352      2.00000
      7       6.2857      0.19148
      8       6.2857      0.19148
      9       6.4549     -0.00638
     10       6.4549     -0.00638
     11      10.8721      0.00000
     12      10.8721      0.00000

 k-point    78 :       0.4167    0.4167    0.3333
  band No.  band energies     occupation 
      1       2.8515      2.00000
      2       2.9556      2.00000
      3       3.2389      2.00000
      4       3.3915      2.00000
      5       3.7262      2.00000
      6       3.9069      2.00000
      7       6.3512     -0.07091
      8       6.3560     -0.07036
      9       6.4172     -0.02307
     10       6.4429     -0.01001
     11      10.7495      0.00000
     12      12.5752      0.00000

 k-point    79 :       0.5000    0.4167    0.3333
  band No.  band energies     occupation 
      1       2.8803      2.00000
      2       2.8803      2.00000
      3       3.2721      2.00000
      4       3.2721      2.00000
      5       3.9399      2.00000
      6       3.9399      2.00000
      7       6.3592     -0.06930
      8       6.3592     -0.06930
      9       6.4440     -0.00961
     10       6.4440     -0.00961
     11      11.7512      0.00000
     12      11.7512      0.00000

 k-point    80 :       0.5000    0.5000    0.3333
  band No.  band energies     occupation 
      1       2.8906      2.00000
      2       2.8906      2.00000
      3       3.2037      2.00000
      4       3.2037      2.00000
      5       4.0489      2.00000
      6       4.0489      2.00000
      7       6.3790     -0.05537
      8       6.3790     -0.05537
      9       6.4463     -0.00882
     10       6.4463     -0.00882
     11      12.2245      0.00000
     12      12.2245      0.00000

 k-point    81 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       2.9822      2.00000
      2       3.2620      2.00000
      3       3.2620      2.00000
      4       3.5053      2.00000
      5       3.5863      2.00000
      6       3.5863      2.00000
      7       6.4201     -0.02114
      8       6.4201     -0.02114
      9       6.4230     -0.01941
     10       6.4230     -0.01941
     11      11.8210      0.00000
     12      14.0668      0.00000

 k-point    82 :       0.5000    0.4167    0.4167
  band No.  band energies     occupation 
      1       3.1049      2.00000
      2       3.1049      2.00000
      3       3.3721      2.00000
      4       3.3721      2.00000
      5       3.6499      2.00000
      6       3.6499      2.00000
      7       6.4200     -0.02123
      8       6.4200     -0.02123
      9       6.4458     -0.00899
     10       6.4458     -0.00899
     11      12.9600      0.00000
     12      12.9600      0.00000

 k-point    83 :       0.5000    0.5000    0.4167
  band No.  band energies     occupation 
      1       3.2493      2.00000
      2       3.2493      2.00000
      3       3.2523      2.00000
      4       3.2523      2.00000
      5       3.6520      2.00000
      6       3.6520      2.00000
      7       6.4356     -0.01291
      8       6.4356     -0.01291
      9       6.4537     -0.00667
     10       6.4537     -0.00667
     11      13.7541      0.00000
     12      13.7541      0.00000

 k-point    84 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1       3.3902      2.00000
      2       3.3902      2.00000
      3       3.3902      2.00000
      4       3.3902      2.00000
      5       3.3902      2.00000
      6       3.3902      2.00000
      7       6.4564     -0.00601
      8       6.4564     -0.00601
      9       6.4564     -0.00600
     10       6.4564     -0.00600
     11      15.3724      0.00000
     12      15.3724      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
 -4.848   0.000   0.000   0.000  -0.000  -5.401   0.000   0.000
  0.000  -4.848   0.000  -0.000  -0.000   0.000  -5.401   0.000
  0.000   0.000  -4.857   0.000  -0.000   0.000   0.000  -5.409
  0.000  -0.000   0.000  -4.848   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -4.857  -0.000  -0.000  -0.000
 -5.401   0.000   0.000   0.000  -0.000  -5.911   0.000   0.000
  0.000  -5.401   0.000  -0.000  -0.000   0.000  -5.911   0.000
  0.000   0.000  -5.409   0.000  -0.000   0.000   0.000  -5.919
  0.000  -0.000   0.000  -5.401   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -5.409  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   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
  1.721   0.000   0.000  -0.000  -0.000  -0.789  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   1.721   0.000   0.000   0.000  -0.000  -0.789  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   2.274   0.000   0.000  -0.000  -0.000  -1.369   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   1.721  -0.000   0.000  -0.000   0.000  -0.789  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   2.274   0.000  -0.000  -0.000  -0.000  -1.369  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.789   0.000  -0.000   0.000  -0.000   1.290  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.789  -0.000  -0.000  -0.000  -0.000   1.290   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -1.369   0.000  -0.000   0.000   0.000   1.682  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.789  -0.000  -0.000   0.000   0.000   1.290  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -1.369  -0.000  -0.000   0.000   0.000   1.682   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   2.416  -0.272   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.272   0.034   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.302   0.000   0.000  -0.026
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.302   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.302   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.026   0.000   0.000   0.002
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.026   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.026  -0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.493   0.559   6.279   7.331
    2        0.493   0.559   6.279   7.331
--------------------------------------------------
tot          0.985   1.118  12.559  14.661
 
    CHARGE:  cpu time    0.0082: real time    0.0082
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0136: real time    0.0136
    STRESS:  cpu time    0.0479: real time    0.0479
    FORCOR:  cpu time    0.0023: real time    0.0023
    FORHAR:  cpu time    0.0005: real time    0.0005
    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   125.93618   125.93618   125.93618
  Ewald    -399.26997  -399.26997  -399.26997     0.00000    -0.00000    -0.00000
  Hartree    61.31130    61.31130    61.31130    -0.00000    -0.00000    -0.00000
  E(xc)     -77.81292   -77.81292   -77.81292    -0.00000     0.00000     0.00000
  Local     119.30609   119.30609   119.30609    -0.00000     0.00000    -0.00000
  n-local   -55.76205   -52.91261   -54.09968     1.63330     1.31023     0.49226
  augment    76.01799    76.01799    76.01799    -0.00000    -0.00000    -0.00000
  Kinetic   142.37592   149.79881   149.15992     4.41186    -2.57668     0.18643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.65789    -1.65789    -1.65789     0.00000     0.00000     0.00000
  in kB    -121.00185  -121.00185  -121.00185     0.00000     0.00000     0.00000
  external pressure =     -121.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       21.95
      direct lattice vectors                 reciprocal lattice vectors
     2.800000000  0.000000000  0.000000000     0.357142857  0.000000000  0.000000000
     0.000000000  2.800000000  0.000000000     0.000000000  0.357142857  0.000000000
     0.000000000  0.000000000  2.800000000     0.000000000  0.000000000  0.357142857

  length of vectors
     2.800000000  2.800000000  2.800000000     0.357142857  0.357142857  0.357142857


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.962E-14 -.509E-14 -.158E-13   0.432E-14 0.119E-14 -.110E-14   -.129E-25 -.129E-25 -.129E-25   -.367E-14 0.176E-13 0.399E-14
   0.158E-12 -.517E-12 0.853E-13   -.429E-14 -.309E-15 0.596E-15   -.129E-25 -.129E-25 -.129E-25   0.120E-13 0.208E-13 0.179E-13
 -----------------------------------------------------------------------------------------------
   0.149E-12 -.522E-12 0.695E-13   0.334E-16 0.880E-15 -.507E-15   -.258E-25 -.258E-25 -.258E-25   0.829E-14 0.384E-13 0.219E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      1.40000      1.40000      1.40000         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  =       -15.49070763 eV

  energy  without entropy=      -15.49080923  energy(sigma->0) =      -15.49074150
 


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


    POTLOK:  cpu time    0.0940: real time    0.0940


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


     LOOP+:  cpu time    4.0576: real time    4.0602
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.493   0.559   6.279   7.331
    2        0.493   0.559   6.279   7.331
--------------------------------------------------
tot          0.985   1.118  12.559  14.661
 

 total amount of memory used by VASP MPI-rank0    34334. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2619. kBytes
   fftplans  :        308. kBytes
   grid      :        441. kBytes
   one-center:         15. kBytes
   wavefun   :        951. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        4.780
                            User time (sec):        4.321
                          System time (sec):        0.459
                         Elapsed time (sec):        4.922
  
                   Maximum memory used (kb):       86564.
                   Average memory used (kb):           0.
  
                          Minor page faults:        16422
                          Major page faults:            0
                 Voluntary context switches:          694
