 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.09.22  21:38:21
 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 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 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 magnetic 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=     16
   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 FM                               
 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  =      2    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 =  0.16E-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
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            8
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 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    36220. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2619. kBytes
   fftplans  :        308. kBytes
   grid      :        725. kBytes
   one-center:         31. kBytes
   wavefun   :       2537. 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       6.0000000
 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    0.0093: real time    0.0178
    SETDIJ:  cpu time    0.4476: real time    0.4477
     EDDAV:  cpu time    0.4454: real time    0.4458
       DOS:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.9042: real time    0.9132

 eigenvalue-minimisations  :  5728
 total energy-change (2. order) : 0.6359152E+02  (-0.6623363E+03)
 number of electron      16.0000000 magnetization       6.0000000
 augmentation part       16.0000000 magnetization       6.0000000

 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  =        10.36214230
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =         0.00006648
  eigenvalues    EBANDS =       169.76711557
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        63.59152197 eV

  energy without entropy =       63.59145549  energy(sigma->0) =       63.59149981


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




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


     EDDAV:  cpu time    0.4271: real time    0.4274
       DOS:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.4290: real time    0.4293

 eigenvalue-minimisations  :  5424
 total energy-change (2. order) :-0.8011755E+02  (-0.7180714E+02)
 number of electron      16.0000000 magnetization       6.0000000
 augmentation part       16.0000000 magnetization       6.0000000

 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  =        10.36214230
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =        -0.00080941
  eigenvalues    EBANDS =        89.65043716
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.52603233 eV

  energy without entropy =      -16.52522292  energy(sigma->0) =      -16.52576253


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




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


     EDDAV:  cpu time    0.5049: real time    0.5053
       DOS:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.5070: real time    0.5074

 eigenvalue-minimisations  :  6696
 total energy-change (2. order) :-0.1656992E+01  (-0.1627978E+01)
 number of electron      16.0000000 magnetization       6.0000000
 augmentation part       16.0000000 magnetization       6.0000000

 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  =        10.36214230
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =         0.00019320
  eigenvalues    EBANDS =        87.99244272
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.18302417 eV

  energy without entropy =      -18.18321736  energy(sigma->0) =      -18.18308856


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




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


     EDDAV:  cpu time    0.4593: real time    0.4597
       DOS:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.4614: real time    0.4618

 eigenvalue-minimisations  :  6088
 total energy-change (2. order) :-0.9873544E-02  (-0.9872825E-02)
 number of electron      16.0000000 magnetization       6.0000000
 augmentation part       16.0000000 magnetization       6.0000000

 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  =        10.36214230
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =         0.00018739
  eigenvalues    EBANDS =        87.98257498
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.19289771 eV

  energy without entropy =      -18.19308510  energy(sigma->0) =      -18.19296017


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




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


     EDDAV:  cpu time    0.5152: real time    0.5156
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.0237: real time    0.0238
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.5413: real time    0.5418

 eigenvalue-minimisations  :  6760
 total energy-change (2. order) :-0.1406411E-03  (-0.1406405E-03)
 number of electron      16.0000008 magnetization       3.6724730
 augmentation part        7.2700954 magnetization       2.4725754

 Broyden mixing:
  rms(total) = 0.16885E+01    rms(broyden)= 0.16879E+01
  rms(prec ) = 0.36103E+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  =        10.36214230
  PAW double counting   =      1107.51853371    -1122.97057422
  entropy T*S    EENTRO =         0.00018741
  eigenvalues    EBANDS =        87.98243432
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.19303835 eV

  energy without entropy =      -18.19322576  energy(sigma->0) =      -18.19310082


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




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


    POTLOK:  cpu time    0.0069: real time    0.0069
    SETDIJ:  cpu time    0.3188: real time    0.3189
     EDDAV:  cpu time    0.3194: real time    0.3197
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.0170: real time    0.0170
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6640: real time    0.6643

 eigenvalue-minimisations  :  5720
 total energy-change (2. order) : 0.1607961E+01  (-0.8912905E+00)
 number of electron      16.0000009 magnetization       4.1913377
 augmentation part        8.5122008 magnetization       3.4393922

 Broyden mixing:
  rms(total) = 0.69541E+00    rms(broyden)= 0.69508E+00
  rms(prec ) = 0.81570E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7430
  0.7430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -185.61723310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.01876963
  PAW double counting   =      1234.67758015    -1246.25891790
  entropy T*S    EENTRO =         0.00038744
  eigenvalues    EBANDS =        55.85510190
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.58507693 eV

  energy without entropy =      -16.58546437  energy(sigma->0) =      -16.58520608


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




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


    POTLOK:  cpu time    0.0047: real time    0.0047
    SETDIJ:  cpu time    0.3032: real time    0.3033
     EDDAV:  cpu time    0.3399: real time    0.3401
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.0157: real time    0.0157
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.6653: real time    0.6656

 eigenvalue-minimisations  :  6064
 total energy-change (2. order) : 0.8393789E-01  (-0.5803430E-01)
 number of electron      16.0000009 magnetization       4.2104756
 augmentation part        8.2496329 magnetization       3.4726688

 Broyden mixing:
  rms(total) = 0.45332E+00    rms(broyden)= 0.45332E+00
  rms(prec ) = 0.51707E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  1.0546  0.5391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -189.07783536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.75596420
  PAW double counting   =      1320.21215611    -1335.25315990
  entropy T*S    EENTRO =        -0.00025280
  eigenvalues    EBANDS =        62.12275376
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.50113904 eV

  energy without entropy =      -16.50088624  energy(sigma->0) =      -16.50105477


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




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


    POTLOK:  cpu time    0.0048: real time    0.0048
    SETDIJ:  cpu time    0.3041: real time    0.3041
     EDDAV:  cpu time    0.3738: real time    0.3741
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.0151: real time    0.0151
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6997: real time    0.7001

 eigenvalue-minimisations  :  6672
 total energy-change (2. order) : 0.1271915E-01  (-0.1148401E-02)
 number of electron      16.0000009 magnetization       4.2453991
 augmentation part        8.2596893 magnetization       3.5084617

 Broyden mixing:
  rms(total) = 0.19285E+00    rms(broyden)= 0.19285E+00
  rms(prec ) = 0.25908E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1157
  1.9668  0.6901  0.6901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -187.63855731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.71723199
  PAW double counting   =      1368.38301830    -1384.55747843
  entropy T*S    EENTRO =         0.00008730
  eigenvalues    EBANDS =        61.86804329
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.48841989 eV

  energy without entropy =      -16.48850719  energy(sigma->0) =      -16.48844899


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




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


    POTLOK:  cpu time    0.0042: real time    0.0042
    SETDIJ:  cpu time    0.3018: real time    0.3019
     EDDAV:  cpu time    0.4177: real time    0.4180
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.0153: real time    0.0153
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.7408: real time    0.7412

 eigenvalue-minimisations  :  7896
 total energy-change (2. order) : 0.1469624E-01  (-0.3942657E-03)
 number of electron      16.0000009 magnetization       4.2108537
 augmentation part        8.2868120 magnetization       3.4786042

 Broyden mixing:
  rms(total) = 0.33847E-01    rms(broyden)= 0.33841E-01
  rms(prec ) = 0.38604E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2579
  2.4728  1.1023  0.8367  0.6198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -185.09499959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.68950878
  PAW double counting   =      1452.42266431    -1470.44540759
  entropy T*S    EENTRO =         0.00037778
  eigenvalues    EBANDS =        61.21489771
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.47372365 eV

  energy without entropy =      -16.47410143  energy(sigma->0) =      -16.47384957


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




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


    POTLOK:  cpu time    0.0044: real time    0.0044
    SETDIJ:  cpu time    0.3027: real time    0.3027
     EDDAV:  cpu time    0.3480: real time    0.3483
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.0161: real time    0.0161
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.6730: real time    0.6733

 eigenvalue-minimisations  :  6312
 total energy-change (2. order) : 0.1003513E-03  (-0.8593891E-04)
 number of electron      16.0000009 magnetization       4.2148820
 augmentation part        8.2848320 magnetization       3.4798188

 Broyden mixing:
  rms(total) = 0.98144E-02    rms(broyden)= 0.98129E-02
  rms(prec ) = 0.10036E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1757
  2.4793  1.1715  0.6761  0.6761  0.8757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -184.71742322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.64204968
  PAW double counting   =      1472.26469996    -1490.68455295
  entropy T*S    EENTRO =         0.00035325
  eigenvalues    EBANDS =        61.28201503
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.47362330 eV

  energy without entropy =      -16.47397654  energy(sigma->0) =      -16.47374105


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




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


    POTLOK:  cpu time    0.0046: real time    0.0046
    SETDIJ:  cpu time    0.3056: real time    0.3057
     EDDAV:  cpu time    0.3472: real time    0.3475
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.0161: real time    0.0161
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.6754: real time    0.6757

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) :-0.3186956E-04  (-0.7448390E-05)
 number of electron      16.0000009 magnetization       4.2091445
 augmentation part        8.2862243 magnetization       3.4743441

 Broyden mixing:
  rms(total) = 0.43416E-02    rms(broyden)= 0.43397E-02
  rms(prec ) = 0.47327E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1780
  2.3549  1.4695  1.0784  0.6409  0.7903  0.7343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -184.74326549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.64471533
  PAW double counting   =      1470.76395642    -1489.12025789
  entropy T*S    EENTRO =         0.00035374
  eigenvalues    EBANDS =        61.24160775
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.47365517 eV

  energy without entropy =      -16.47400891  energy(sigma->0) =      -16.47377308


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




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


    POTLOK:  cpu time    0.0046: real time    0.0046
    SETDIJ:  cpu time    0.3010: real time    0.3011
     EDDAV:  cpu time    0.3272: real time    0.3275
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.0153: real time    0.0153
    MIXING:  cpu time    0.0003: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6500: real time    0.6503

 eigenvalue-minimisations  :  5864
 total energy-change (2. order) :-0.4969683E-05  (-0.6664410E-06)
 number of electron      16.0000009 magnetization       4.2139955
 augmentation part        8.2863117 magnetization       3.4793032

 Broyden mixing:
  rms(total) = 0.29464E-02    rms(broyden)= 0.29459E-02
  rms(prec ) = 0.33016E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2408
  2.3486  1.9280  1.4016  0.9297  0.6311  0.7232  0.7232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -184.78861086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.64096452
  PAW double counting   =      1469.89569209    -1488.19524101
  entropy T*S    EENTRO =         0.00035107
  eigenvalues    EBANDS =        61.23394910
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.47366014 eV

  energy without entropy =      -16.47401121  energy(sigma->0) =      -16.47377716


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




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


    POTLOK:  cpu time    0.0044: real time    0.0044
    SETDIJ:  cpu time    0.3027: real time    0.3027
     EDDAV:  cpu time    0.3646: real time    0.3649
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.0157: real time    0.0157
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.6892: real time    0.6896

 eigenvalue-minimisations  :  6688
 total energy-change (2. order) : 0.2544041E-05  (-0.3209484E-06)
 number of electron      16.0000009 magnetization       4.2123721
 augmentation part        8.2866446 magnetization       3.4778452

 Broyden mixing:
  rms(total) = 0.14717E-02    rms(broyden)= 0.14717E-02
  rms(prec ) = 0.15856E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2582
  2.6722  2.4812  1.1351  1.0452  0.7383  0.7383  0.6277  0.6277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -184.76684563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.64678039
  PAW double counting   =      1471.26144506    -1489.58099974
  entropy T*S    EENTRO =         0.00035219
  eigenvalues    EBANDS =        61.22637518
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.47365759 eV

  energy without entropy =      -16.47400978  energy(sigma->0) =      -16.47377499


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




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


    POTLOK:  cpu time    0.0045: real time    0.0045
    SETDIJ:  cpu time    0.3035: real time    0.3036
     EDDAV:  cpu time    0.3798: real time    0.3801
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.0152: real time    0.0153
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.7049: real time    0.7052

 eigenvalue-minimisations  :  7024
 total energy-change (2. order) : 0.1745549E-05  (-0.6459495E-07)
 number of electron      16.0000009 magnetization       4.2127990
 augmentation part        8.2864331 magnetization       3.4781541

 Broyden mixing:
  rms(total) = 0.23123E-03    rms(broyden)= 0.23095E-03
  rms(prec ) = 0.23626E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2132
  2.6873  2.4550  1.1841  1.0615  0.8101  0.7776  0.7122  0.6289  0.6022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -184.77107568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.64439863
  PAW double counting   =      1471.29930576    -1489.61696163
  entropy T*S    EENTRO =         0.00035150
  eigenvalues    EBANDS =        61.23109062
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.47365585 eV

  energy without entropy =      -16.47400734  energy(sigma->0) =      -16.47377301


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




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


    POTLOK:  cpu time    0.0044: real time    0.0044
    SETDIJ:  cpu time    0.3020: real time    0.3021
     EDDAV:  cpu time    0.3143: real time    0.3145
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.0156: real time    0.0156
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6381: real time    0.6384

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.9858104E-07  (-0.1965201E-08)
 number of electron      16.0000009 magnetization       4.2127360
 augmentation part        8.2864235 magnetization       3.4780960

 Broyden mixing:
  rms(total) = 0.50445E-04    rms(broyden)= 0.50422E-04
  rms(prec ) = 0.57273E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2278
  2.6651  2.4806  1.4865  1.1483  1.0536  0.7578  0.7578  0.7023  0.6313  0.5946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -184.77082868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.64485957
  PAW double counting   =      1471.31888276    -1489.63752619
  entropy T*S    EENTRO =         0.00035157
  eigenvalues    EBANDS =        61.23137007
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.47365594 eV

  energy without entropy =      -16.47400752  energy(sigma->0) =      -16.47377313


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




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


    POTLOK:  cpu time    0.0047: real time    0.0047
    SETDIJ:  cpu time    0.3043: real time    0.3043
     EDDAV:  cpu time    0.2242: real time    0.2244
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.0158: real time    0.0159
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5509: real time    0.5511

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.2025308E-07  (-0.2688267E-09)
 number of electron      16.0000009 magnetization       4.2126919
 augmentation part        8.2864253 magnetization       3.4780536

 Broyden mixing:
  rms(total) = 0.22547E-04    rms(broyden)= 0.22537E-04
  rms(prec ) = 0.23894E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2506
  2.6284  2.5225  2.0982  1.2031  1.0496  0.8649  0.7477  0.7477  0.6063  0.6353
  0.6531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -184.77112497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.64480769
  PAW double counting   =      1471.30711147    -1489.62538809
  entropy T*S    EENTRO =         0.00035160
  eigenvalues    EBANDS =        61.23135141
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.47365592 eV

  energy without entropy =      -16.47400753  energy(sigma->0) =      -16.47377312


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




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


    POTLOK:  cpu time    0.0046: real time    0.0046
    SETDIJ:  cpu time    0.3036: real time    0.3037
     EDDAV:  cpu time    0.2168: real time    0.2169
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.0155: real time    0.0155
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5423: real time    0.5425

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.1451713E-07  (-0.2899095E-10)
 number of electron      16.0000009 magnetization       4.2126921
 augmentation part        8.2864252 magnetization       3.4780541

 Broyden mixing:
  rms(total) = 0.54192E-05    rms(broyden)= 0.53947E-05
  rms(prec ) = 0.57490E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2836
  2.6547  2.6547  2.5175  1.2717  1.1255  1.0562  0.7756  0.7756  0.7174  0.6038
  0.6255  0.6255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -184.77114284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.64475943
  PAW double counting   =      1471.30236934    -1489.62058912
  entropy T*S    EENTRO =         0.00035161
  eigenvalues    EBANDS =        61.23136069
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.47365594 eV

  energy without entropy =      -16.47400754  energy(sigma->0) =      -16.47377314


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




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


    POTLOK:  cpu time    0.0044: real time    0.0044
    SETDIJ:  cpu time    0.3010: real time    0.3011
     EDDAV:  cpu time    0.2169: real time    0.2170
       DOS:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.5239: real time    0.5241

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.3058176E-08  (-0.5941059E-11)
 number of electron      16.0000009 magnetization       4.2126921
 augmentation part        8.2864252 magnetization       3.4780541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       125.93618076
  Ewald energy   TEWEN  =     -1197.80999809
  -Hartree energ DENC   =      -184.77112791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         8.64475840
  PAW double counting   =      1471.30103922    -1489.61927037
  entropy T*S    EENTRO =         0.00035160
  eigenvalues    EBANDS =        61.23135816
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.47365594 eV

  energy without entropy =      -16.47400754  energy(sigma->0) =      -16.47377314


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -43.0240       2 -43.0240
 
 
 
 E-fermi :   6.2198     XC(G=0): -13.3162     alpha+bet :-14.1221


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.4491      1.00000
      2       1.1347      1.00000
      3       1.1347      1.00000
      4       3.8317      1.00000
      5       3.8317      1.00000
      6       3.8317      1.00000
      7       5.0977      1.00000
      8       5.0977      1.00000
      9       6.3807     -0.02267
     10       6.3807     -0.02267
     11       6.3807     -0.02267
     12      16.3753      0.00000
     13      16.3753      0.00000
     14      16.3753      0.00000
     15      22.1967      0.00000
     16      22.1968      0.00000

 k-point     2 :       0.0833    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.3011      1.00000
      2       1.1984      1.00000
      3       1.2015      1.00000
      4       3.8305      1.00000
      5       3.8305      1.00000
      6       3.8731      1.00000
      7       5.0293      1.00000
      8       5.1247      1.00000
      9       6.2522      0.24114
     10       6.2522      0.24112
     11       6.3348     -0.03451
     12      15.3707      0.00000
     13      16.6580      0.00000
     14      16.6580      0.00000
     15      22.2372      0.00000
     16      22.9350      0.00000

 k-point     3 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.8665      1.00000
      2       1.3849      1.00000
      3       1.3880      1.00000
      4       3.8334      1.00000
      5       3.8334      1.00000
      6       3.9950      1.00000
      7       4.8284      1.00000
      8       5.2035      1.00000
      9       5.9160      1.00008
     10       5.9160      1.00008
     11       6.2022      0.64680
     12      13.3578      0.00000
     13      17.4561      0.00000
     14      17.4561      0.00000
     15      22.3629      0.00000
     16      23.9895      0.00000

 k-point     4 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.1780      1.00000
      2       1.6243      1.00000
      3       1.6923      1.00000
      4       3.8581      1.00000
      5       3.8581      1.00000
      6       4.1898      1.00000
      7       4.5079      1.00000
      8       5.3301      1.00000
      9       5.4738      1.00000
     10       5.4738      1.00000
     11       5.9923      1.00298
     12      11.2102      0.00000
     13      18.6597      0.00000
     14      18.6597      0.00000
     15      22.5857      0.00000
     16      24.6321      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.3022      1.00000
      2       1.8136      1.00000
      3       2.0938      1.00000
      4       3.9289      1.00000
      5       3.9289      1.00000
      6       4.0890      1.00000
      7       4.4461      1.00000
      8       5.0203      1.00000
      9       5.0203      1.00000
     10       5.5194      1.00000
     11       5.7209      1.00000
     12       9.2310      0.00000
     13      20.1610      0.00000
     14      20.1610      0.00000
     15      22.9248      0.00000
     16      25.1204      0.00000

 k-point     6 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.6309      1.00000
      2       1.7946      1.00000
      3       2.5674      1.00000
      4       3.6018      1.00000
      5       4.0692      1.00000
      6       4.0692      1.00000
      7       4.6170      1.00000
      8       4.6170      1.00000
      9       4.7480      1.00000
     10       5.4080      1.00000
     11       5.8430      1.00000
     12       7.6015     -0.00000
     13      21.8766      0.00000
     14      21.8766      0.00000
     15      23.4068      0.00000
     16      24.9283      0.00000

 k-point     7 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       1.4013      1.00000
      2       1.4013      1.00000
      3       3.0821      1.00000
      4       3.0821      1.00000
      5       4.2967      1.00000
      6       4.2967      1.00000
      7       4.2967      1.00000
      8       4.2967      1.00000
      9       5.0760      1.00000
     10       5.0760      1.00000
     11       6.4731     -0.00100
     12       6.4731     -0.00100
     13      23.7421      0.00000
     14      23.7421      0.00000
     15      23.7421      0.00000
     16      23.7421      0.00000

 k-point     8 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1      -2.1548      1.00000
      2       1.2601      1.00000
      3       1.2699      1.00000
      4       3.7495      1.00000
      5       3.8229      1.00000
      6       3.9936      1.00000
      7       5.0197      1.00000
      8       5.1047      1.00000
      9       6.0285      1.01048
     10       6.1246      1.01941
     11       6.3991     -0.01473
     12      15.4015      0.00000
     13      15.8622      0.00000
     14      16.9273      0.00000
     15      22.6153      0.00000
     16      23.4329      0.00000

 k-point     9 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1      -1.7265      1.00000
      2       1.4345      1.00000
      3       1.4627      1.00000
      4       3.6883      1.00000
      5       3.8069      1.00000
      6       4.1773      1.00000
      7       4.8651      1.00000
      8       5.1707      1.00000
      9       5.6411      1.00000
     10       5.7934      1.00000
     11       6.3513     -0.03434
     12      13.5379      0.00000
     13      16.4152      0.00000
     14      17.6930      0.00000
     15      22.8597      0.00000
     16      24.5911      0.00000

 k-point    10 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -1.0501      1.00000
      2       1.6760      1.00000
      3       1.7516      1.00000
      4       3.6717      1.00000
      5       3.7923      1.00000
      6       4.4095      1.00000
      7       4.6057      1.00000
      8       5.1889      1.00000
      9       5.3004      1.00000
     10       5.3693      1.00000
     11       6.1905      0.73677
     12      11.3826      0.00000
     13      17.4732      0.00000
     14      18.8596      0.00000
     15      23.1425      0.00000
     16      25.4073      0.00000

 k-point    11 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -0.1958      1.00000
      2       1.8621      1.00000
      3       2.1302      1.00000
      4       3.7147      1.00000
      5       3.7357      1.00000
      6       4.3457      1.00000
      7       4.6866      1.00000
      8       4.7423      1.00000
      9       4.9582      1.00000
     10       5.4932      1.00000
     11       5.9473      1.00040
     12       9.3824      0.00000
     13      18.7591      0.00000
     14      20.3284      0.00000
     15      23.5551      0.00000
     16      24.7270      0.00000

 k-point    12 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1       0.7049      1.00000
      2       1.8328      1.00000
      3       2.5742      1.00000
      4       3.4752      1.00000
      5       3.8351      1.00000
      6       4.2874      1.00000
      7       4.3517      1.00000
      8       4.6342      1.00000
      9       4.9974      1.00000
     10       5.6504      1.00000
     11       5.8333      1.00000
     12       7.7097     -0.00000
     13      20.1741      0.00000
     14      22.0196      0.00000
     15      23.1684      0.00000
     16      24.1470      0.00000

 k-point    13 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1       1.4443      1.00000
      2       1.4443      1.00000
      3       3.0438      1.00000
      4       3.0438      1.00000
      5       4.0460      1.00000
      6       4.0460      1.00000
      7       4.4145      1.00000
      8       4.4145      1.00000
      9       5.3258      1.00000
     10       5.3258      1.00000
     11       6.5150     -0.00012
     12       6.5150     -0.00012
     13      21.6539      0.00000
     14      21.6539      0.00000
     15      23.8701      0.00000
     16      23.8701      0.00000

 k-point    14 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -1.3187      1.00000
      2       1.5663      1.00000
      3       1.6767      1.00000
      4       3.5296      1.00000
      5       3.7505      1.00000
      6       4.4514      1.00000
      7       4.9041      1.00000
      8       5.1285      1.00000
      9       5.1904      1.00000
     10       5.4861      1.00000
     11       6.4508     -0.00259
     12      13.5124      0.00000
     13      14.9938      0.00000
     14      18.3778      0.00000
     15      23.2437      0.00000
     16      26.1269      0.00000

 k-point    15 :       0.2500    0.1667    0.0000
  band No.  band energies     occupation 
      1      -0.6845      1.00000
      2       1.7441      1.00000
      3       1.9872      1.00000
      4       3.4270      1.00000
      5       3.6961      1.00000
      6       4.7140      1.00000
      7       4.7564      1.00000
      8       4.7962      1.00000
      9       5.1238      1.00000
     10       5.2232      1.00000
     11       6.4173     -0.00867
     12      11.7405      0.00000
     13      15.5142      0.00000
     14      19.4471      0.00000
     15      23.5193      0.00000
     16      24.4101      0.00000

 k-point    16 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1       0.0929      1.00000
      2       1.8761      1.00000
      3       2.3482      1.00000
      4       3.3995      1.00000
      5       3.6213      1.00000
      6       4.2713      1.00000
      7       4.6673      1.00000
      8       4.8335      1.00000
      9       5.0814      1.00000
     10       5.4164      1.00000
     11       6.2678      0.14107
     12       9.7391      0.00000
     13      16.6170      0.00000
     14      20.8256      0.00000
     15      22.5910      0.00000
     16      23.8712      0.00000

 k-point    17 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1       0.8736      1.00000
      2       1.8229      1.00000
      3       2.7331      1.00000
      4       3.4340      1.00000
      5       3.4637      1.00000
      6       3.9026      1.00000
      7       4.6400      1.00000
      8       4.6895      1.00000
      9       5.4144      1.00000
     10       5.8028      1.00000
     11       6.0318      1.01155
     12       7.9798     -0.00000
     13      17.9090      0.00000
     14      20.8989      0.00000
     15      22.4451      0.00000
     16      24.3763      0.00000

 k-point    18 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1       1.4870      1.00000
      2       1.4870      1.00000
      3       3.1140      1.00000
      4       3.1140      1.00000
      5       3.6306      1.00000
      6       3.6306      1.00000
      7       4.6567      1.00000
      8       4.6567      1.00000
      9       5.7386      1.00000
     10       5.7386      1.00000
     11       6.6290     -0.00000
     12       6.6290     -0.00000
     13      19.3387      0.00000
     14      19.3387      0.00000
     15      24.2483      0.00000
     16      24.2483      0.00000

 k-point    19 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.1407      1.00000
      2       1.7951      1.00000
      3       2.3499      1.00000
      4       3.2391      1.00000
      5       3.6798      1.00000
      6       4.2347      1.00000
      7       4.8796      1.00000
      8       4.9337      1.00000
      9       5.1213      1.00000
     10       5.1722      1.00000
     11       6.5221     -0.00008
     12      11.4966      0.00000
     13      14.3706      0.00000
     14      20.3885      0.00000
     15      22.3924      0.00000
     16      23.7452      0.00000

 k-point    20 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.4705      1.00000
      2       1.7810      1.00000
      3       2.7666      1.00000
      4       3.1354      1.00000
      5       3.7511      1.00000
      6       3.8094      1.00000
      7       4.7556      1.00000
      8       4.9344      1.00000
      9       5.3027      1.00000
     10       5.4818      1.00000
     11       6.4949     -0.00035
     12       9.9951      0.00000
     13      14.8205      0.00000
     14      20.4991      0.00000
     15      21.6368      0.00000
     16      24.0247      0.00000

 k-point    21 :       0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.0116      1.00000
      2       1.6568      1.00000
      3       3.1338      1.00000
      4       3.1731      1.00000
      5       3.4732      1.00000
      6       3.7385      1.00000
      7       4.7837      1.00000
      8       4.9469      1.00000
      9       5.7467      1.00000
     10       5.8211      1.00000
     11       6.3524     -0.03408
     12       8.2624     -0.00000
     13      15.8997      0.00000
     14      18.7753      0.00000
     15      23.1416      0.00000
     16      24.4404      0.00000

 k-point    22 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.4053      1.00000
      2       1.4053      1.00000
      3       3.2455      1.00000
      4       3.2455      1.00000
      5       3.5190      1.00000
      6       3.5190      1.00000
      7       4.8873      1.00000
      8       4.8873      1.00000
      9       6.1191      1.02582
     10       6.1191      1.02582
     11       6.7706     -0.00000
     12       6.7706     -0.00000
     13      17.2377      0.00000
     14      17.2377      0.00000
     15      24.8570      0.00000
     16      24.8570      0.00000

 k-point    23 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1       0.8111      1.00000
      2       1.6225      1.00000
      3       2.9591      1.00000
      4       3.2759      1.00000
      5       3.4154      1.00000
      6       4.1770      1.00000
      7       4.7838      1.00000
      8       5.0935      1.00000
      9       5.2297      1.00000
     10       5.8530      1.00000
     11       6.5938     -0.00000
     12       9.5582      0.00000
     13      14.0410      0.00000
     14      18.5865      0.00000
     15      22.7355      0.00000
     16      24.2131      0.00000

 k-point    24 :       0.4167    0.3333    0.0000
  band No.  band energies     occupation 
      1       1.0590      1.00000
      2       1.4383      1.00000
      3       2.8915      1.00000
      4       3.1214      1.00000
      5       3.7796      1.00000
      6       4.4350      1.00000
      7       4.9058      1.00000
      8       5.1457      1.00000
      9       5.6581      1.00000
     10       6.1716      0.86005
     11       6.5630     -0.00001
     12       8.3034     -0.00000
     13      14.4488      0.00000
     14      16.9047      0.00000
     15      24.0872      0.00000
     16      24.5103      0.00000

 k-point    25 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1       1.2528      1.00000
      2       1.2528      1.00000
      3       2.9444      1.00000
      4       2.9444      1.00000
      5       4.1974      1.00000
      6       4.1974      1.00000
      7       5.0558      1.00000
      8       5.0558      1.00000
      9       6.4156     -0.00913
     10       6.4156     -0.00913
     11       6.8561     -0.00000
     12       6.8561     -0.00000
     13      15.4973      0.00000
     14      15.4973      0.00000
     15      24.9585      0.00000
     16      24.9585      0.00000

 k-point    26 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1       1.0751      1.00000
      2       1.2508      1.00000
      3       2.7603      1.00000
      4       2.8762      1.00000
      5       4.4093      1.00000
      6       5.0358      1.00000
      7       5.0735      1.00000
      8       5.2809      1.00000
      9       5.7701      1.00000
     10       6.4388     -0.00412
     11       6.6468     -0.00000
     12       7.8018     -0.00000
     13      13.9027      0.00000
     14      15.3734      0.00000
     15      24.6458      0.00000
     16      25.2005      0.00000

 k-point    27 :       0.5000    0.4167    0.0000
  band No.  band energies     occupation 
      1       1.1289      1.00000
      2       1.1289      1.00000
      3       2.7541      1.00000
      4       2.7541      1.00000
      5       4.9196      1.00000
      6       4.9196      1.00000
      7       5.1570      1.00000
      8       5.1570      1.00000
      9       6.6025     -0.00000
     10       6.6025     -0.00000
     11       6.7998     -0.00000
     12       6.7998     -0.00000
     13      14.3020      0.00000
     14      14.3020      0.00000
     15      24.8786      0.00000
     16      24.8786      0.00000

 k-point    28 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.0830      1.00000
      2       1.0830      1.00000
      3       2.6890      1.00000
      4       2.6890      1.00000
      5       5.1764      1.00000
      6       5.1764      1.00000
      7       5.3020      1.00000
      8       5.3020      1.00000
      9       6.6662     -0.00000
     10       6.6662     -0.00000
     11       6.6990     -0.00000
     12       6.6990     -0.00000
     13      13.8677      0.00000
     14      13.8677      0.00000
     15      24.8464      0.00000
     16      24.8464      0.00000

 k-point    29 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.0102      1.00000
      2       1.3296      1.00000
      3       1.3296      1.00000
      4       3.7386      1.00000
      5       3.7386      1.00000
      6       4.1160      1.00000
      7       5.0517      1.00000
      8       5.0517      1.00000
      9       5.7353      1.00000
     10       6.2714      0.12123
     11       6.2714      0.12122
     12      15.6587      0.00000
     13      15.6587      0.00000
     14      16.3237      0.00000
     15      23.5023      0.00000
     16      23.5023      0.00000

 k-point    30 :       0.1667    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.5873      1.00000
      2       1.5042      1.00000
      3       1.5167      1.00000
      4       3.6454      1.00000
      5       3.7084      1.00000
      6       4.3328      1.00000
      7       4.8993      1.00000
      8       5.1405      1.00000
      9       5.3025      1.00000
     10       5.9386      1.00026
     11       6.3040     -0.00003
     12      13.7272      0.00000
     13      16.3738      0.00000
     14      16.8720      0.00000
     15      23.7182      0.00000
     16      24.8853      0.00000

 k-point    31 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -0.9219      1.00000
      2       1.7572      1.00000
      3       1.7821      1.00000
      4       3.6091      1.00000
      5       3.6605      1.00000
      6       4.5967      1.00000
      7       4.6746      1.00000
      8       4.8452      1.00000
      9       5.2749      1.00000
     10       5.5075      1.00000
     11       6.2040      0.63220
     12      11.5626      0.00000
     13      17.4218      0.00000
     14      17.8752      0.00000
     15      24.1041      0.00000
     16      25.8223      0.00000

 k-point    32 :       0.3333    0.0833    0.0833
  band No.  band energies     occupation 
      1      -0.0870      1.00000
      2       1.9347      1.00000
      3       2.1432      1.00000
      4       3.5670      1.00000
      5       3.6528      1.00000
      6       4.4426      1.00000
      7       4.4485      1.00000
      8       4.8953      1.00000
      9       5.0754      1.00000
     10       5.4737      1.00000
     11       6.0044      1.00471
     12       9.5491      0.00000
     13      18.6760      0.00000
     14      19.1377      0.00000
     15      24.3955      0.00000
     16      24.6976      0.00000

 k-point    33 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1       0.7849      1.00000
      2       1.8897      1.00000
      3       2.5580      1.00000
      4       3.3461      1.00000
      5       3.7793      1.00000
      6       4.1522      1.00000
      7       4.3532      1.00000
      8       4.7093      1.00000
      9       5.1905      1.00000
     10       5.7442      1.00000
     11       5.8506      1.00000
     12       7.8495     -0.00000
     13      20.0357      0.00000
     14      20.5841      0.00000
     15      22.8804      0.00000
     16      23.9036      0.00000

 k-point    34 :       0.5000    0.0833    0.0833
  band No.  band energies     occupation 
      1       1.4991      1.00000
      2       1.4991      1.00000
      3       2.9819      1.00000
      4       2.9819      1.00000
      5       3.9523      1.00000
      6       3.9523      1.00000
      7       4.4538      1.00000
      8       4.4538      1.00000
      9       5.4650      1.00000
     10       5.4650      1.00000
     11       6.6020     -0.00000
     12       6.6020     -0.00000
     13      21.4400      0.00000
     14      21.4400      0.00000
     15      22.1771      0.00000
     16      22.1771      0.00000

 k-point    35 :       0.1667    0.1667    0.0833
  band No.  band energies     occupation 
      1      -1.1828      1.00000
      2       1.6435      1.00000
      3       1.7215      1.00000
      4       3.5037      1.00000
      5       3.6272      1.00000
      6       4.6175      1.00000
      7       4.8326      1.00000
      8       4.9382      1.00000
      9       5.1038      1.00000
     10       5.7527      1.00000
     11       6.3214     -0.02668
     12      13.7581      0.00000
     13      15.0492      0.00000
     14      17.2911      0.00000
     15      24.4418      0.00000
     16      26.2231      0.00000

 k-point    36 :       0.2500    0.1667    0.0833
  band No.  band energies     occupation 
      1      -0.5555      1.00000
      2       1.8319      1.00000
      3       2.0138      1.00000
      4       3.3941      1.00000
      5       3.5591      1.00000
      6       4.3775      1.00000
      7       4.8263      1.00000
      8       4.9491      1.00000
      9       5.2088      1.00000
     10       5.3815      1.00000
     11       6.3035      0.00118
     12      11.9519      0.00000
     13      15.5983      0.00000
     14      18.1978      0.00000
     15      24.4357      0.00000
     16      24.8883      0.00000

 k-point    37 :       0.3333    0.1667    0.0833
  band No.  band energies     occupation 
      1       0.2092      1.00000
      2       1.9774      1.00000
      3       2.3344      1.00000
      4       3.3354      1.00000
      5       3.5133      1.00000
      6       4.0202      1.00000
      7       4.6906      1.00000
      8       5.0269      1.00000
      9       5.2553      1.00000
     10       5.4475      1.00000
     11       6.1764      0.83198
     12       9.9452      0.00000
     13      16.6989      0.00000
     14      19.3534      0.00000
     15      22.6316      0.00000
     16      25.3772      0.00000

 k-point    38 :       0.4167    0.1667    0.0833
  band No.  band energies     occupation 
      1       0.9707      1.00000
      2       1.9169      1.00000
      3       2.6649      1.00000
      4       3.2202      1.00000
      5       3.5512      1.00000
      6       3.8017      1.00000
      7       4.6305      1.00000
      8       4.7817      1.00000
      9       5.4603      1.00000
     10       5.9601      1.00074
     11       5.9693      1.00113
     12       8.1930     -0.00000
     13      17.9817      0.00000
     14      20.6812      0.00000
     15      20.9518      0.00000
     16      23.7093      0.00000

 k-point    39 :       0.5000    0.1667    0.0833
  band No.  band energies     occupation 
      1       1.5713      1.00000
      2       1.5713      1.00000
      3       2.9802      1.00000
      4       2.9802      1.00000
      5       3.6620      1.00000
      6       3.6620      1.00000
      7       4.6645      1.00000
      8       4.6645      1.00000
      9       5.6991      1.00000
     10       5.6991      1.00000
     11       6.8471     -0.00000
     12       6.8471     -0.00000
     13      19.4018      0.00000
     14      19.4018      0.00000
     15      22.1372      0.00000
     16      22.1372      0.00000

 k-point    40 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.0114      1.00000
      2       1.8887      1.00000
      3       2.3698      1.00000
      4       3.2090      1.00000
      5       3.5269      1.00000
      6       3.9469      1.00000
      7       4.9475      1.00000
      8       5.1186      1.00000
      9       5.1673      1.00000
     10       5.3373      1.00000
     11       6.3795     -0.02319
     12      11.7657      0.00000
     13      14.4091      0.00000
     14      18.9735      0.00000
     15      22.4578      0.00000
     16      25.3095      0.00000

 k-point    41 :       0.3333    0.2500    0.0833
  band No.  band energies     occupation 
      1       0.5959      1.00000
      2       1.8804      1.00000
      3       2.7539      1.00000
      4       3.1006      1.00000
      5       3.5896      1.00000
      6       3.6250      1.00000
      7       4.9180      1.00000
      8       4.9274      1.00000
      9       5.2813      1.00000
     10       5.7567      1.00000
     11       6.3417     -0.03545
     12      10.2670      0.00000
     13      14.8753      0.00000
     14      19.9913      0.00000
     15      20.5717      0.00000
     16      25.4470      0.00000

 k-point    42 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1       1.1253      1.00000
      2       1.7561      1.00000
      3       3.0403      1.00000
      4       3.0689      1.00000
      5       3.4803      1.00000
      6       3.6546      1.00000
      7       4.8580      1.00000
      8       4.9166      1.00000
      9       5.5220      1.00000
     10       6.1754      0.83762
     11       6.2896      0.04078
     12       8.5694     -0.00000
     13      15.9654      0.00000
     14      18.8479      0.00000
     15      21.1922      0.00000
     16      23.9832      0.00000

 k-point    43 :       0.5000    0.2500    0.0833
  band No.  band energies     occupation 
      1       1.5072      1.00000
      2       1.5072      1.00000
      3       3.0893      1.00000
      4       3.0893      1.00000
      5       3.5727      1.00000
      6       3.5727      1.00000
      7       4.8943      1.00000
      8       4.8943      1.00000
      9       5.8822      1.00001
     10       5.8822      1.00001
     11       7.1796     -0.00000
     12       7.1796     -0.00000
     13      17.3078      0.00000
     14      17.3078      0.00000
     15      22.5339      0.00000
     16      22.5339      0.00000

 k-point    44 :       0.3333    0.3333    0.0833
  band No.  band energies     occupation 
      1       0.9374      1.00000
      2       1.7196      1.00000
      3       2.9346      1.00000
      4       3.2586      1.00000
      5       3.2955      1.00000
      6       3.9420      1.00000
      7       4.8891      1.00000
      8       5.0722      1.00000
      9       5.2323      1.00000
     10       6.1850      0.77577
     11       6.3983     -0.01504
     12       9.9096      0.00000
     13      14.0650      0.00000
     14      18.6615      0.00000
     15      20.8526      0.00000
     16      25.2181      0.00000

 k-point    45 :       0.4167    0.3333    0.0833
  band No.  band energies     occupation 
      1       1.1748      1.00000
      2       1.5358      1.00000
      3       2.8648      1.00000
      4       3.0490      1.00000
      5       3.7485      1.00000
      6       4.2617      1.00000
      7       4.9578      1.00000
      8       5.1148      1.00000
      9       5.4442      1.00000
     10       6.2954      0.02214
     11       6.6865     -0.00000
     12       8.7357     -0.00000
     13      14.4868      0.00000
     14      16.9733      0.00000
     15      21.8957      0.00000
     16      24.2961      0.00000

 k-point    46 :       0.5000    0.3333    0.0833
  band No.  band energies     occupation 
      1       1.3568      1.00000
      2       1.3568      1.00000
      3       2.9029      1.00000
      4       2.9029      1.00000
      5       4.1283      1.00000
      6       4.1283      1.00000
      7       5.0644      1.00000
      8       5.0644      1.00000
      9       5.9671      1.00102
     10       5.9671      1.00102
     11       7.4987     -0.00000
     12       7.4987     -0.00000
     13      15.5538      0.00000
     14      15.5538      0.00000
     15      23.0759      0.00000
     16      23.0759      0.00000

 k-point    47 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       1.1849      1.00000
      2       1.3495      1.00000
      3       2.7433      1.00000
      4       2.8440      1.00000
      5       4.3407      1.00000
      6       4.9878      1.00000
      7       5.0676      1.00000
      8       5.2719      1.00000
      9       5.2842      1.00000
     10       6.2386      0.34416
     11       7.1275     -0.00000
     12       8.4125     -0.00000
     13      13.9218      0.00000
     14      15.4274      0.00000
     15      22.7524      0.00000
     16      24.3213      0.00000

 k-point    48 :       0.5000    0.4167    0.0833
  band No.  band energies     occupation 
      1       1.2320      1.00000
      2       1.2320      1.00000
      3       2.7349      1.00000
      4       2.7349      1.00000
      5       4.8393      1.00000
      6       4.8393      1.00000
      7       5.1637      1.00000
      8       5.1637      1.00000
      9       5.8891      1.00002
     10       5.8891      1.00002
     11       7.7234     -0.00000
     12       7.7234     -0.00000
     13      14.3344      0.00000
     14      14.3344      0.00000
     15      23.6715      0.00000
     16      23.6715      0.00000

 k-point    49 :       0.5000    0.5000    0.0833
  band No.  band energies     occupation 
      1       1.1858      1.00000
      2       1.1858      1.00000
      3       2.6751      1.00000
      4       2.6751      1.00000
      5       5.1897      1.00000
      6       5.1897      1.00000
      7       5.3045      1.00000
      8       5.3045      1.00000
      9       5.6912      1.00000
     10       5.6912      1.00000
     11       7.8041     -0.00000
     12       7.8041     -0.00000
     13      13.8860      0.00000
     14      13.8860      0.00000
     15      24.0074      0.00000
     16      24.0074      0.00000

 k-point    50 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation 
      1      -0.7895      1.00000
      2       1.8513      1.00000
      3       1.8513      1.00000
      4       3.4312      1.00000
      5       3.4312      1.00000
      6       4.3372      1.00000
      7       4.9504      1.00000
      8       5.0325      1.00000
      9       5.0325      1.00000
     10       5.9935      1.00312
     11       5.9935      1.00312
     12      14.4327      0.00000
     13      14.4327      0.00000
     14      16.1927      0.00000
     15      26.1442      0.00000
     16      26.1442      0.00000

 k-point    51 :       0.2500    0.1667    0.1667
  band No.  band energies     occupation 
      1      -0.1870      1.00000
      2       2.0526      1.00000
      3       2.1078      1.00000
      4       3.3075      1.00000
      5       3.3247      1.00000
      6       3.8946      1.00000
      7       4.9271      1.00000
      8       5.1658      1.00000
      9       5.3399      1.00000
     10       5.5891      1.00000
     11       6.0865      1.03391
     12      12.4585      0.00000
     13      15.4104      0.00000
     14      16.6604      0.00000
     15      24.2267      0.00000
     16      25.2098      0.00000

 k-point    52 :       0.3333    0.1667    0.1667
  band No.  band energies     occupation 
      1       0.5286      1.00000
      2       2.2448      1.00000
      3       2.3021      1.00000
      4       3.1918      1.00000
      5       3.3143      1.00000
      6       3.6305      1.00000
      7       4.8154      1.00000
      8       5.2112      1.00000
      9       5.3116      1.00000
     10       5.7956      1.00000
     11       6.0364      1.01314
     12      10.4442      0.00000
     13      16.5846      0.00000
     14      17.5773      0.00000
     15      22.4510      0.00000
     16      23.5323      0.00000

 k-point    53 :       0.4167    0.1667    0.1667
  band No.  band energies     occupation 
      1       1.2113      1.00000
      2       2.1047      1.00000
      3       2.5693      1.00000
      4       3.0275      1.00000
      5       3.4498      1.00000
      6       3.5982      1.00000
      7       4.7451      1.00000
      8       4.9270      1.00000
      9       5.4678      1.00000
     10       5.8755      1.00001
     11       6.4048     -0.01259
     12       8.6892     -0.00000
     13      17.8906      0.00000
     14      18.7487      0.00000
     15      20.8152      0.00000
     16      21.7621      0.00000

 k-point    54 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1       1.7434      1.00000
      2       1.7434      1.00000
      3       2.8193      1.00000
      4       2.8193      1.00000
      5       3.5858      1.00000
      6       3.5858      1.00000
      7       4.7708      1.00000
      8       4.7708      1.00000
      9       5.6616      1.00000
     10       5.6616      1.00000
     11       7.3285     -0.00000
     12       7.3285     -0.00000
     13      19.3006      0.00000
     14      19.3006      0.00000
     15      20.1478      0.00000
     16      20.1478      0.00000

 k-point    55 :       0.2500    0.2500    0.1667
  band No.  band energies     occupation 
      1       0.3569      1.00000
      2       2.1499      1.00000
      3       2.4248      1.00000
      4       3.1281      1.00000
      5       3.2403      1.00000
      6       3.4788      1.00000
      7       5.0156      1.00000
      8       5.1510      1.00000
      9       5.4447      1.00000
     10       5.7912      1.00000
     11       6.0420      1.01529
     12      12.4838      0.00000
     13      14.3934      0.00000
     14      16.9525      0.00000
     15      22.6262      0.00000
     16      24.6108      0.00000

 k-point    56 :       0.3333    0.2500    0.1667
  band No.  band energies     occupation 
      1       0.9488      1.00000
      2       2.1602      1.00000
      3       2.6986      1.00000
      4       3.0137      1.00000
      5       3.2635      1.00000
      6       3.2971      1.00000
      7       4.9819      1.00000
      8       5.1881      1.00000
      9       5.2627      1.00000
     10       6.0172      1.00734
     11       6.2964      0.01915
     12      10.9393      0.00000
     13      14.9947      0.00000
     14      17.8042      0.00000
     15      20.7779      0.00000
     16      23.3997      0.00000

 k-point    57 :       0.4167    0.2500    0.1667
  band No.  band energies     occupation 
      1       1.4335      1.00000
      2       2.0210      1.00000
      3       2.7895      1.00000
      4       2.9273      1.00000
      5       3.4263      1.00000
      6       3.4293      1.00000
      7       4.9434      1.00000
      8       5.0180      1.00000
      9       5.4252      1.00000
     10       5.8784      1.00001
     11       6.9384     -0.00000
     12       9.2494      0.00000
     13      16.1455      0.00000
     14      18.9179      0.00000
     15      19.0591      0.00000
     16      21.7795      0.00000

 k-point    58 :       0.5000    0.2500    0.1667
  band No.  band energies     occupation 
      1       1.7719      1.00000
      2       1.7719      1.00000
      3       2.8532      1.00000
      4       2.8532      1.00000
      5       3.5296      1.00000
      6       3.5296      1.00000
      7       4.9502      1.00000
      8       4.9502      1.00000
      9       5.6482      1.00000
     10       5.6482      1.00000
     11       7.8854     -0.00000
     12       7.8854     -0.00000
     13      17.5107      0.00000
     14      17.5107      0.00000
     15      20.2525      0.00000
     16      20.2525      0.00000

 k-point    59 :       0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1       1.2996      1.00000
      2       1.9877      1.00000
      3       2.8706      1.00000
      4       3.0393      1.00000
      5       3.2028      1.00000
      6       3.4792      1.00000
      7       5.0984      1.00000
      8       5.1057      1.00000
      9       5.2379      1.00000
     10       6.0088      1.00552
     11       6.8442     -0.00000
     12      10.7672      0.00000
     13      14.1177      0.00000
     14      18.5780      0.00000
     15      18.8923      0.00000
     16      23.3885      0.00000

 k-point    60 :       0.4167    0.3333    0.1667
  band No.  band energies     occupation 
      1       1.5023      1.00000
      2       1.8023      1.00000
      3       2.7992      1.00000
      4       2.8904      1.00000
      5       3.6338      1.00000
      6       3.8211      1.00000
      7       5.0828      1.00000
      8       5.1108      1.00000
      9       5.3496      1.00000
     10       5.8791      1.00001
     11       7.5049     -0.00000
     12       9.6412      0.00000
     13      14.6048      0.00000
     14      17.1897      0.00000
     15      19.6123      0.00000
     16      22.2871      0.00000

 k-point    61 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1       1.6437      1.00000
      2       1.6437      1.00000
      3       2.8065      1.00000
      4       2.8065      1.00000
      5       3.8949      1.00000
      6       3.8949      1.00000
      7       5.1036      1.00000
      8       5.1036      1.00000
      9       5.6096      1.00000
     10       5.6096      1.00000
     11       8.4243     -0.00000
     12       8.4243     -0.00000
     13      15.7345      0.00000
     14      15.7345      0.00000
     15      20.8731      0.00000
     16      20.8731      0.00000

 k-point    62 :       0.4167    0.4167    0.1667
  band No.  band energies     occupation 
      1       1.4961      1.00000
      2       1.6233      1.00000
      3       2.7005      1.00000
      4       2.7696      1.00000
      5       4.1172      1.00000
      6       4.3669      1.00000
      7       5.1472      1.00000
      8       5.1932      1.00000
      9       5.2924      1.00000
     10       5.7584      1.00000
     11       8.1317     -0.00000
     12       9.5162      0.00000
     13      13.9856      0.00000
     14      15.6053      0.00000
     15      20.5574      0.00000
     16      22.5968      0.00000

 k-point    63 :       0.5000    0.4167    0.1667
  band No.  band energies     occupation 
      1       1.5218      1.00000
      2       1.5218      1.00000
      3       2.6894      1.00000
      4       2.6894      1.00000
      5       4.4762      1.00000
      6       4.4762      1.00000
      7       5.1953      1.00000
      8       5.1953      1.00000
      9       5.4786      1.00000
     10       5.4786      1.00000
     11       8.8615     -0.00000
     12       8.8615     -0.00000
     13      14.4464      0.00000
     14      14.4464      0.00000
     15      21.6963      0.00000
     16      21.6963      0.00000

 k-point    64 :       0.5000    0.5000    0.1667
  band No.  band energies     occupation 
      1       1.4757      1.00000
      2       1.4757      1.00000
      3       2.6412      1.00000
      4       2.6412      1.00000
      5       4.8372      1.00000
      6       4.8372      1.00000
      7       5.2248      1.00000
      8       5.2248      1.00000
      9       5.3113      1.00000
     10       5.3113      1.00000
     11       9.0468      0.00000
     12       9.0468      0.00000
     13      13.9526      0.00000
     14      13.9526      0.00000
     15      22.3221      0.00000
     16      22.3221      0.00000

 k-point    65 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1       0.8933      1.00000
      2       2.5021      1.00000
      3       2.5021      1.00000
      4       3.0198      1.00000
      5       3.0198      1.00000
      6       3.0527      1.00000
      7       5.1211      1.00000
      8       5.1211      1.00000
      9       5.6652      1.00000
     10       5.6652      1.00000
     11       6.3253     -0.02989
     12      13.4982      0.00000
     13      13.4982      0.00000
     14      16.0564      0.00000
     15      22.6669      0.00000
     16      22.6669      0.00000

 k-point    66 :       0.3333    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.4396      1.00000
      2       2.5256      1.00000
      3       2.5852      1.00000
      4       2.9090      1.00000
      5       2.9979      1.00000
      6       3.0525      1.00000
      7       5.0824      1.00000
      8       5.2415      1.00000
      9       5.3542      1.00000
     10       5.7422      1.00000
     11       6.9176     -0.00000
     12      11.7342      0.00000
     13      14.7057      0.00000
     14      16.4530      0.00000
     15      20.8297      0.00000
     16      21.6704      0.00000

 k-point    67 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.8013      1.00000
      2       2.2482      1.00000
      3       2.6619      1.00000
      4       2.8128      1.00000
      5       3.2216      1.00000
      6       3.3439      1.00000
      7       5.0527      1.00000
      8       5.1538      1.00000
      9       5.3714      1.00000
     10       5.6796      1.00000
     11       7.6447     -0.00000
     12      10.0323      0.00000
     13      16.0551      0.00000
     14      17.3310      0.00000
     15      19.1166      0.00000
     16      20.0353      0.00000

 k-point    68 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1       2.0202      1.00000
      2       2.0202      1.00000
      3       2.7339      1.00000
      4       2.7339      1.00000
      5       3.4230      1.00000
      6       3.4230      1.00000
      7       5.0635      1.00000
      8       5.0635      1.00000
      9       5.5276      1.00000
     10       5.5276      1.00000
     11       8.6511     -0.00000
     12       8.6511     -0.00000
     13      17.5264      0.00000
     14      17.5264      0.00000
     15      18.5393      0.00000
     16      18.5393      0.00000

 k-point    69 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1       1.8409      1.00000
      2       2.3256      1.00000
      3       2.7924      1.00000
      4       2.8231      1.00000
      5       3.0304      1.00000
      6       3.1042      1.00000
      7       5.1647      1.00000
      8       5.2413      1.00000
      9       5.3054      1.00000
     10       5.6574      1.00000
     11       7.5924     -0.00000
     12      11.8976      0.00000
     13      14.0368      0.00000
     14      16.7133      0.00000
     15      19.2791      0.00000
     16      21.4740      0.00000

 k-point    70 :       0.4167    0.3333    0.2500
  band No.  band energies     occupation 
      1       1.9691      1.00000
      2       2.1336      1.00000
      3       2.7321      1.00000
      4       2.7711      1.00000
      5       3.3533      1.00000
      6       3.4380      1.00000
      7       5.1687      1.00000
      8       5.2159      1.00000
      9       5.3239      1.00000
     10       5.5870      1.00000
     11       8.3847     -0.00000
     12      10.7049      0.00000
     13      14.7783      0.00000
     14      17.5708      0.00000
     15      17.5999      0.00000
     16      20.2810      0.00000

 k-point    71 :       0.5000    0.3333    0.2500
  band No.  band energies     occupation 
      1       2.0208      1.00000
      2       2.0208      1.00000
      3       2.7283      1.00000
      4       2.7283      1.00000
      5       3.5613      1.00000
      6       3.5613      1.00000
      7       5.1763      1.00000
      8       5.1763      1.00000
      9       5.4510      1.00000
     10       5.4510      1.00000
     11       9.4102      0.00000
     12       9.4102      0.00000
     13      16.0527      0.00000
     14      16.0527      0.00000
     15      18.8237      0.00000
     16      18.8237      0.00000

 k-point    72 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       1.9498      1.00000
      2       1.9945      1.00000
      3       2.6558      1.00000
      4       2.7167      1.00000
      5       3.7456      1.00000
      6       3.7589      1.00000
      7       5.2374      1.00000
      8       5.2394      1.00000
      9       5.3025      1.00000
     10       5.4946      1.00000
     11       9.1907      0.00000
     12      10.7991      0.00000
     13      14.1022      0.00000
     14      15.9495      0.00000
     15      18.5011      0.00000
     16      20.7223      0.00000

 k-point    73 :       0.5000    0.4167    0.2500
  band No.  band energies     occupation 
      1       1.9341      1.00000
      2       1.9341      1.00000
      3       2.6512      1.00000
      4       2.6512      1.00000
      5       3.9327      1.00000
      6       3.9327      1.00000
      7       5.2477      1.00000
      8       5.2477      1.00000
      9       5.3707      1.00000
     10       5.3707      1.00000
     11      10.0825      0.00000
     12      10.0825      0.00000
     13      14.6796      0.00000
     14      14.6796      0.00000
     15      19.6920      0.00000
     16      19.6920      0.00000

 k-point    74 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.8965      1.00000
      2       1.8965      1.00000
      3       2.6106      1.00000
      4       2.6106      1.00000
      5       4.1263      1.00000
      6       4.1263      1.00000
      7       5.2700      1.00000
      8       5.2700      1.00000
      9       5.3208      1.00000
     10       5.3208      1.00000
     11      10.4028      0.00000
     12      10.4028      0.00000
     13      14.1015      0.00000
     14      14.1015      0.00000
     15      20.4650      0.00000
     16      20.4650      0.00000

 k-point    75 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1       2.3827      1.00000
      2       2.4072      1.00000
      3       2.7304      1.00000
      4       2.7304      1.00000
      5       2.9740      1.00000
      6       2.9740      1.00000
      7       5.2404      1.00000
      8       5.2404      1.00000
      9       5.4228      1.00000
     10       5.4228      1.00000
     11       8.3927     -0.00000
     12      13.2003      0.00000
     13      13.2003      0.00000
     14      16.0094      0.00000
     15      19.6163      0.00000
     16      19.6163      0.00000

 k-point    76 :       0.4167    0.3333    0.3333
  band No.  band energies     occupation 
      1       2.2856      1.00000
      2       2.3748      1.00000
      3       2.7106      1.00000
      4       2.8439      1.00000
      5       3.0691      1.00000
      6       3.2707      1.00000
      7       5.2388      1.00000
      8       5.2995      1.00000
      9       5.3112      1.00000
     10       5.4388      1.00000
     11       9.2978      0.00000
     12      11.7599      0.00000
     13      14.6361      0.00000
     14      16.4378      0.00000
     15      17.8506      0.00000
     16      18.7070      0.00000

 k-point    77 :       0.5000    0.3333    0.3333
  band No.  band energies     occupation 
      1       2.2728      1.00000
      2       2.2728      1.00000
      3       2.7490      1.00000
      4       2.7490      1.00000
      5       3.3390      1.00000
      6       3.3390      1.00000
      7       5.2501      1.00000
      8       5.2501      1.00000
      9       5.3827      1.00000
     10       5.3827      1.00000
     11      10.4051      0.00000
     12      10.4051      0.00000
     13      16.1886      0.00000
     14      16.1886      0.00000
     15      17.4045      0.00000
     16      17.4045      0.00000

 k-point    78 :       0.4167    0.4167    0.3333
  band No.  band energies     occupation 
      1       2.2880      1.00000
      2       2.4344      1.00000
      3       2.6403      1.00000
      4       2.8101      1.00000
      5       3.2644      1.00000
      6       3.3722      1.00000
      7       5.2851      1.00000
      8       5.3102      1.00000
      9       5.3117      1.00000
     10       5.3830      1.00000
     11      10.2742      0.00000
     12      12.2111      0.00000
     13      14.1934      0.00000
     14      16.4983      0.00000
     15      16.8035      0.00000
     16      18.8645      0.00000

 k-point    79 :       0.5000    0.4167    0.3333
  band No.  band energies     occupation 
      1       2.3340      1.00000
      2       2.3340      1.00000
      3       2.6864      1.00000
      4       2.6864      1.00000
      5       3.4488      1.00000
      6       3.4488      1.00000
      7       5.2969      1.00000
      8       5.2969      1.00000
      9       5.3449      1.00000
     10       5.3449      1.00000
     11      11.3447      0.00000
     12      11.3447      0.00000
     13      15.0760      0.00000
     14      15.0760      0.00000
     15      17.8502      0.00000
     16      17.8502      0.00000

 k-point    80 :       0.5000    0.5000    0.3333
  band No.  band energies     occupation 
      1       2.3520      1.00000
      2       2.3520      1.00000
      3       2.6145      1.00000
      4       2.6145      1.00000
      5       3.5610      1.00000
      6       3.5610      1.00000
      7       5.3102      1.00000
      8       5.3102      1.00000
      9       5.3303      1.00000
     10       5.3303      1.00000
     11      11.8643      0.00000
     12      11.8643      0.00000
     13      14.3789      0.00000
     14      14.3789      0.00000
     15      18.6097      0.00000
     16      18.6097      0.00000

 k-point    81 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       2.4149      1.00000
      2       2.6854      1.00000
      3       2.6854      1.00000
      4       3.0458      1.00000
      5       3.0458      1.00000
      6       3.0611      1.00000
      7       5.3189      1.00000
      8       5.3189      1.00000
      9       5.3409      1.00000
     10       5.3409      1.00000
     11      11.3969      0.00000
     12      13.7336      0.00000
     13      13.7336      0.00000
     14      16.1164      0.00000
     15      17.0697      0.00000
     16      17.0697      0.00000

 k-point    82 :       0.5000    0.4167    0.4167
  band No.  band energies     occupation 
      1       2.5436      1.00000
      2       2.5436      1.00000
      3       2.8158      1.00000
      4       2.8158      1.00000
      5       3.1485      1.00000
      6       3.1485      1.00000
      7       5.3258      1.00000
      8       5.3258      1.00000
      9       5.3380      1.00000
     10       5.3380      1.00000
     11      12.5909      0.00000
     12      12.5909      0.00000
     13      15.3560      0.00000
     14      15.3560      0.00000
     15      16.6140      0.00000
     16      16.6140      0.00000

 k-point    83 :       0.5000    0.5000    0.4167
  band No.  band energies     occupation 
      1       2.6853      1.00000
      2       2.6853      1.00000
      3       2.7131      1.00000
      4       2.7131      1.00000
      5       3.1390      1.00000
      6       3.1390      1.00000
      7       5.3332      1.00000
      8       5.3332      1.00000
      9       5.3370      1.00000
     10       5.3370      1.00000
     11      13.4237      0.00000
     12      13.4237      0.00000
     13      14.7914      0.00000
     14      14.7914      0.00000
     15      16.8060      0.00000
     16      16.8060      0.00000

 k-point    84 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1       2.8519      1.00000
      2       2.8519      1.00000
      3       2.8519      1.00000
      4       2.8519      1.00000
      5       2.8519      1.00000
      6       2.8519      1.00000
      7       5.3394      1.00000
      8       5.3394      1.00000
      9       5.3394      1.00000
     10       5.3394      1.00000
     11      15.0736      0.00000
     12      15.0736      0.00000
     13      15.0736      0.00000
     14      15.0736      0.00000
     15      15.0736      0.00000
     16      15.0736      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.2850      1.00000
      2       2.9087      1.00000
      3       2.9088      1.00000
      4       5.6462      1.00000
      5       5.6464      1.00000
      6       5.6464      1.00000
      7       7.7964     -0.00000
      8       7.7966     -0.00000
      9       8.4622     -0.00000
     10       8.4623     -0.00000
     11       8.4623     -0.00000
     12      16.6339      0.00000
     13      16.6339      0.00000
     14      16.6339      0.00000
     15      23.2594      0.00000
     16      23.2594      0.00000

 k-point     2 :       0.0833    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.1363      1.00000
      2       2.9636      1.00000
      3       2.9837      1.00000
      4       5.6398      1.00000
      5       5.6399      1.00000
      6       5.6917      1.00000
      7       7.7083     -0.00000
      8       7.8303     -0.00000
      9       8.2962     -0.00000
     10       8.2964     -0.00000
     11       8.4110     -0.00000
     12      15.7945      0.00000
     13      16.9549      0.00000
     14      16.9549      0.00000
     15      23.2874      0.00000
     16      23.8603      0.00000

 k-point     3 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.6981      1.00000
      2       3.1009      1.00000
      3       3.2073      1.00000
      4       5.6288      1.00000
      5       5.6289      1.00000
      6       5.8251      1.00000
      7       7.4499     -0.00000
      8       7.8766     -0.00000
      9       7.8768     -0.00000
     10       7.9251     -0.00000
     11       8.2631     -0.00000
     12      14.0373      0.00000
     13      17.8392      0.00000
     14      17.8392      0.00000
     15      23.3757      0.00000
     16      24.7682      0.00000

 k-point     4 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.9964      1.00000
      2       3.2274      1.00000
      3       3.5683      1.00000
      4       5.6350      1.00000
      5       5.6352      1.00000
      6       6.0386      1.01396
      7       7.0395     -0.00000
      8       7.3497     -0.00000
      9       7.3498     -0.00000
     10       8.0294     -0.00000
     11       8.0640     -0.00000
     12      12.1726      0.00000
     13      19.1316      0.00000
     14      19.1316      0.00000
     15      23.5361      0.00000
     16      25.3189      0.00000

 k-point     5 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0806      1.00000
      2       3.1824      1.00000
      3       4.0485      1.00000
      4       5.6886      1.00000
      5       5.6888      1.00000
      6       6.3199     -0.02522
      7       6.5075     -0.00018
      8       6.8318     -0.00000
      9       6.8319     -0.00000
     10       7.7280     -0.00000
     11       8.2323     -0.00000
     12      10.5690      0.00000
     13      20.7014      0.00000
     14      20.7014      0.00000
     15      23.7884      0.00000
     16      25.7158      0.00000

 k-point     6 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.9638      1.00000
      2       2.7847      1.00000
      3       4.6210      1.00000
      4       5.8188      1.00000
      5       5.8190      1.00000
      6       5.8955      1.00002
      7       6.3879     -0.01937
      8       6.3881     -0.01931
      9       6.6521     -0.00000
     10       7.3810     -0.00000
     11       8.4429     -0.00000
     12       9.4310      0.00000
     13      22.4588      0.00000
     14      22.4588      0.00000
     15      24.1605      0.00000
     16      25.4088      0.00000

 k-point     7 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1       1.9898      1.00000
      2       1.9898      1.00000
      3       5.2509      1.00000
      4       5.2509      1.00000
      5       6.0485      1.01797
      6       6.0485      1.01797
      7       6.0486      1.01803
      8       6.0486      1.01803
      9       7.0139     -0.00000
     10       7.0139     -0.00000
     11       8.7810     -0.00000
     12       8.7810     -0.00000
     13      24.3367      0.00000
     14      24.3367      0.00000
     15      24.3367      0.00000
     16      24.3367      0.00000

 k-point     8 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1      -1.9891      1.00000
      2       3.0330      1.00000
      3       3.0436      1.00000
      4       5.5487      1.00000
      5       5.6273      1.00000
      6       5.8215      1.00000
      7       7.6923     -0.00000
      8       7.8043     -0.00000
      9       8.0306     -0.00000
     10       8.1326     -0.00000
     11       8.4825     -0.00000
     12      15.8808      0.00000
     13      16.3046      0.00000
     14      17.2548      0.00000
     15      23.5892      0.00000
     16      24.2777      0.00000

 k-point     9 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1      -1.5560      1.00000
      2       3.1752      1.00000
      3       3.2553      1.00000
      4       5.4708      1.00000
      5       5.5982      1.00000
      6       6.0201      1.00807
      7       7.4848     -0.00000
      8       7.5678     -0.00000
      9       7.7247     -0.00000
     10       7.8831     -0.00000
     11       8.4266     -0.00000
     12      14.2480      0.00000
     13      16.9598      0.00000
     14      18.0921      0.00000
     15      23.7766      0.00000
     16      25.2954      0.00000

 k-point    10 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -0.8639      1.00000
      2       3.2996      1.00000
      3       3.6001      1.00000
      4       5.4359      1.00000
      5       5.5730      1.00000
      6       6.2721      0.11750
      7       7.0418     -0.00000
      8       7.1264     -0.00000
      9       7.2340     -0.00000
     10       8.0281     -0.00000
     11       8.2429     -0.00000
     12      12.3601      0.00000
     13      18.1057      0.00000
     14      19.3362      0.00000
     15      23.9878      0.00000
     16      26.0262      0.00000

 k-point    11 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1       0.0367      1.00000
      2       3.2457      1.00000
      3       4.0522      1.00000
      4       5.4627      1.00000
      5       5.5573      1.00000
      6       6.5380     -0.00003
      7       6.5743     -0.00000
      8       6.6897     -0.00000
      9       6.7946     -0.00000
     10       7.9690     -0.00000
     11       8.2034     -0.00000
     12      10.7108      0.00000
     13      19.4530      0.00000
     14      20.8675      0.00000
     15      24.3042      0.00000
     16      25.2159      0.00000

 k-point    12 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1       1.0590      1.00000
      2       2.8416      1.00000
      3       4.5752      1.00000
      4       5.4652      1.00000
      5       5.5739      1.00000
      6       6.1106      1.03221
      7       6.3265     -0.03072
      8       6.4730     -0.00100
      9       6.9153     -0.00000
     10       7.6375     -0.00000
     11       8.4245     -0.00000
     12       9.5039      0.00000
     13      20.8912      0.00000
     14      22.5984      0.00000
     15      23.7850      0.00000
     16      24.7801      0.00000

 k-point    13 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1       2.0600      1.00000
      2       2.0600      1.00000
      3       5.1008      1.00000
      4       5.1008      1.00000
      5       5.7871      1.00000
      6       5.7871      1.00000
      7       6.2807      0.07590
      8       6.2807      0.07590
      9       7.2775     -0.00000
     10       7.2775     -0.00000
     11       8.7923     -0.00000
     12       8.7923     -0.00000
     13      22.3476      0.00000
     14      22.3476      0.00000
     15      24.4620      0.00000
     16      24.4620      0.00000

 k-point    14 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -1.1394      1.00000
      2       3.3493      1.00000
      3       3.4083      1.00000
      4       5.2884      1.00000
      5       5.5254      1.00000
      6       6.3186     -0.02377
      7       7.0512     -0.00000
      8       7.3647     -0.00000
      9       7.5005     -0.00000
     10       7.8324     -0.00000
     11       8.5398     -0.00000
     12      14.2895      0.00000
     13      15.7622      0.00000
     14      18.8179      0.00000
     15      24.0792      0.00000
     16      26.6812      0.00000

 k-point    15 :       0.2500    0.1667    0.0000
  band No.  band energies     occupation 
      1      -0.4785      1.00000
      2       3.4423      1.00000
      3       3.7274      1.00000
      4       5.1629      1.00000
      5       5.4449      1.00000
      6       6.5132     -0.00013
      7       6.6509     -0.00000
      8       6.9870     -0.00000
      9       7.3146     -0.00000
     10       7.9380     -0.00000
     11       8.4996     -0.00000
     12      12.7312      0.00000
     13      16.3588      0.00000
     14      19.9376      0.00000
     15      24.2740      0.00000
     16      24.9081      0.00000

 k-point    16 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1       0.3704      1.00000
      2       3.3451      1.00000
      3       4.1303      1.00000
      4       5.1169      1.00000
      5       5.3656      1.00000
      6       6.0233      1.00893
      7       6.7478     -0.00000
      8       7.0063     -0.00000
      9       7.0331     -0.00000
     10       8.1213     -0.00000
     11       8.3278     -0.00000
     12      11.0284      0.00000
     13      17.4831      0.00000
     14      21.3622      0.00000
     15      23.2103      0.00000
     16      24.5252      0.00000

 k-point    17 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1       1.3151      1.00000
      2       2.9364      1.00000
      3       4.5656      1.00000
      4       5.1705      1.00000
      5       5.2339      1.00000
      6       5.6243      1.00000
      7       6.6793     -0.00000
      8       6.8001     -0.00000
      9       7.3728     -0.00000
     10       8.0605     -0.00000
     11       8.3671     -0.00000
     12       9.6772      0.00000
     13      18.7584      0.00000
     14      21.6197      0.00000
     15      23.0149      0.00000
     16      24.9143      0.00000

 k-point    18 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1       2.2217      1.00000
      2       2.2217      1.00000
      3       4.9629      1.00000
      4       4.9629      1.00000
      5       5.3379      1.00000
      6       5.3379      1.00000
      7       6.6981     -0.00000
      8       6.6981     -0.00000
      9       7.7323     -0.00000
     10       7.7323     -0.00000
     11       8.8136     -0.00000
     12       8.8136     -0.00000
     13      20.1375      0.00000
     14      20.1375      0.00000
     15      24.8327      0.00000
     16      24.8327      0.00000

 k-point    19 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.1210      1.00000
      2       3.4561      1.00000
      3       4.0326      1.00000
      4       4.9475      1.00000
      5       5.3388      1.00000
      6       5.9825      1.00200
      7       6.7997     -0.00000
      8       7.0516     -0.00000
      9       7.4345     -0.00000
     10       7.8884     -0.00000
     11       8.6187     -0.00000
     12      12.5015      0.00000
     13      15.4087      0.00000
     14      20.9004      0.00000
     15      23.0132      0.00000
     16      24.4087      0.00000

 k-point    20 :       0.3333    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.8637      1.00000
      2       3.2778      1.00000
      3       4.4319      1.00000
      4       4.8221      1.00000
      5       5.2915      1.00000
      6       5.5178      1.00000
      7       6.7926     -0.00000
      8       7.3490     -0.00000
      9       7.4491     -0.00000
     10       8.0117     -0.00000
     11       8.5860     -0.00000
     12      11.2025      0.00000
     13      15.8793      0.00000
     14      21.2304      0.00000
     15      22.1734      0.00000
     16      24.5772      0.00000

 k-point    21 :       0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1       1.6451      1.00000
      2       2.9047      1.00000
      3       4.8076      1.00000
      4       4.8223      1.00000
      5       5.1563      1.00000
      6       5.2586      1.00000
      7       6.9341     -0.00000
      8       7.2135     -0.00000
      9       7.8256     -0.00000
     10       8.2661     -0.00000
     11       8.4227     -0.00000
     12       9.8126      0.00000
     13      16.9064      0.00000
     14      19.6094      0.00000
     15      23.7005      0.00000
     16      24.8691      0.00000

 k-point    22 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1       2.3507      1.00000
      2       2.3507      1.00000
      3       4.9175      1.00000
      4       4.9175      1.00000
      5       5.1189      1.00000
      6       5.1189      1.00000
      7       7.0941     -0.00000
      8       7.0941     -0.00000
      9       8.1590     -0.00000
     10       8.1590     -0.00000
     11       8.8016     -0.00000
     12       8.8016     -0.00000
     13      18.1655      0.00000
     14      18.1655      0.00000
     15      25.3543      0.00000
     16      25.3543      0.00000

 k-point    23 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1       1.4213      1.00000
      2       3.0442      1.00000
      3       4.6215      1.00000
      4       4.8966      1.00000
      5       5.0897      1.00000
      6       5.3986      1.00000
      7       6.9584     -0.00000
      8       7.5156     -0.00000
      9       7.8620     -0.00000
     10       7.9661     -0.00000
     11       8.6981     -0.00000
     12      10.7356      0.00000
     13      15.2488      0.00000
     14      19.4316      0.00000
     15      23.2765      0.00000
     16      24.6438      0.00000

 k-point    24 :       0.4167    0.3333    0.0000
  band No.  band energies     occupation 
      1       1.9397      1.00000
      2       2.7327      1.00000
      3       4.5391      1.00000
      4       4.7741      1.00000
      5       5.3536      1.00000
      6       5.6088      1.00000
      7       7.1940     -0.00000
      8       7.5006     -0.00000
      9       8.1276     -0.00000
     10       8.2187     -0.00000
     11       8.6619     -0.00000
     12       9.6799      0.00000
     13      15.6360      0.00000
     14      17.8689      0.00000
     15      24.6369      0.00000
     16      24.8115      0.00000

 k-point    25 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1       2.3709      1.00000
      2       2.3709      1.00000
      3       4.5884      1.00000
      4       4.5884      1.00000
      5       5.6374      1.00000
      6       5.6374      1.00000
      7       7.3990     -0.00000
      8       7.3990     -0.00000
      9       8.4940     -0.00000
     10       8.4940     -0.00000
     11       8.6742     -0.00000
     12       8.6742     -0.00000
     13      16.5821      0.00000
     14      16.5821      0.00000
     15      25.1454      0.00000
     16      25.1454      0.00000

 k-point    26 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1       2.1555      1.00000
      2       2.5245      1.00000
      3       4.3917      1.00000
      4       4.5097      1.00000
      5       5.9604      1.00075
      6       6.1569      0.93286
      7       7.4252     -0.00000
      8       7.6193     -0.00000
      9       8.0379     -0.00000
     10       8.5203     -0.00000
     11       8.7570     -0.00000
     12       9.1085      0.00000
     13      15.1965      0.00000
     14      16.4833      0.00000
     15      24.8238      0.00000
     16      25.2668      0.00000

 k-point    27 :       0.5000    0.4167    0.0000
  band No.  band energies     occupation 
      1       2.3343      1.00000
      2       2.3343      1.00000
      3       4.3806      1.00000
      4       4.3806      1.00000
      5       6.3575     -0.03259
      6       6.3575     -0.03259
      7       7.5847     -0.00000
      8       7.5847     -0.00000
      9       8.3556     -0.00000
     10       8.3556     -0.00000
     11       8.7061     -0.00000
     12       8.7061     -0.00000
     13      15.5464      0.00000
     14      15.5464      0.00000
     15      24.9693      0.00000
     16      24.9693      0.00000

 k-point    28 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       2.3134      1.00000
      2       2.3134      1.00000
      3       4.3095      1.00000
      4       4.3095      1.00000
      5       6.8096     -0.00000
      6       6.8096     -0.00000
      7       7.6458     -0.00000
      8       7.6458     -0.00000
      9       8.0679     -0.00000
     10       8.0679     -0.00000
     11       8.7786     -0.00000
     12       8.7786     -0.00000
     13      15.1871      0.00000
     14      15.1871      0.00000
     15      24.9002      0.00000
     16      24.9002      0.00000

 k-point    29 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.8433      1.00000
      2       3.1024      1.00000
      3       3.1026      1.00000
      4       5.5333      1.00000
      5       5.5334      1.00000
      6       5.9518      1.00050
      7       7.6680     -0.00000
      8       7.7322     -0.00000
      9       7.7324     -0.00000
     10       8.3202     -0.00000
     11       8.3203     -0.00000
     12      16.1767      0.00000
     13      16.1767      0.00000
     14      16.7578      0.00000
     15      24.3326      0.00000
     16      24.3327      0.00000

 k-point    30 :       0.1667    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4149      1.00000
      2       3.2469      1.00000
      3       3.3063      1.00000
      4       5.4199      1.00000
      5       5.4933      1.00000
      6       6.1836      0.78558
      7       7.1551     -0.00000
      8       7.5228     -0.00000
      9       7.8416     -0.00000
     10       7.9127     -0.00000
     11       8.3648     -0.00000
     12      14.4670      0.00000
     13      16.9782      0.00000
     14      17.3790      0.00000
     15      24.5060      0.00000
     16      25.5551      0.00000

 k-point    31 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -0.7316      1.00000
      2       3.3759      1.00000
      3       3.6307      1.00000
      4       5.3576      1.00000
      5       5.4420      1.00000
      6       6.4656     -0.00140
      7       6.6379     -0.00000
      8       7.1995     -0.00000
      9       7.4125     -0.00000
     10       7.9960     -0.00000
     11       8.2555     -0.00000
     12      12.5569      0.00000
     13      18.1135      0.00000
     14      18.4452      0.00000
     15      24.8240      0.00000
     16      26.3929      0.00000

 k-point    32 :       0.3333    0.0833    0.0833
  band No.  band energies     occupation 
      1       0.1549      1.00000
      2       3.3173      1.00000
      3       4.0504      1.00000
      4       5.3725      1.00000
      5       5.3818      1.00000
      6       6.2124      0.56245
      7       6.7895     -0.00000
      8       6.8161     -0.00000
      9       6.9409     -0.00000
     10       8.0406     -0.00000
     11       8.1779     -0.00000
     12      10.8730      0.00000
     13      19.4281      0.00000
     14      19.7499      0.00000
     15      24.8930      0.00000
     16      25.3312      0.00000

 k-point    33 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1       1.1569      1.00000
      2       2.9061      1.00000
      3       4.5224      1.00000
      4       5.2601      1.00000
      5       5.4794      1.00000
      6       5.9082      1.00005
      7       6.4913     -0.00042
      8       6.5794     -0.00000
      9       7.1372     -0.00000
     10       7.7712     -0.00000
     11       8.4128     -0.00000
     12       9.6061      0.00000
     13      20.8045      0.00000
     14      21.2073      0.00000
     15      23.5116      0.00000
     16      24.4618      0.00000

 k-point    34 :       0.5000    0.0833    0.0833
  band No.  band energies     occupation 
      1       2.1352      1.00000
      2       2.1352      1.00000
      3       4.9663      1.00000
      4       4.9663      1.00000
      5       5.6689      1.00000
      6       5.6689      1.00000
      7       6.4008     -0.01407
      8       6.4008     -0.01407
      9       7.4722     -0.00000
     10       7.4722     -0.00000
     11       8.8228     -0.00000
     12       8.8228     -0.00000
     13      22.1682      0.00000
     14      22.1682      0.00000
     15      22.7799      0.00000
     16      22.7799      0.00000

 k-point    35 :       0.1667    0.1667    0.0833
  band No.  band energies     occupation 
      1      -1.0016      1.00000
      2       3.4219      1.00000
      3       3.4585      1.00000
      4       5.2579      1.00000
      5       5.3946      1.00000
      6       6.4869     -0.00052
      7       6.6104     -0.00000
      8       7.5482     -0.00000
      9       7.7043     -0.00000
     10       7.7931     -0.00000
     11       8.3834     -0.00000
     12      14.5652      0.00000
     13      15.8319      0.00000
     14      17.8648      0.00000
     15      25.1326      0.00000
     16      26.6656      0.00000

 k-point    36 :       0.2500    0.1667    0.0833
  band No.  band energies     occupation 
      1      -0.3470      1.00000
      2       3.5315      1.00000
      3       3.7524      1.00000
      4       5.1232      1.00000
      5       5.3030      1.00000
      6       6.1113      1.03183
      7       6.8348     -0.00000
      8       7.3043     -0.00000
      9       7.3663     -0.00000
     10       7.9151     -0.00000
     11       8.3693     -0.00000
     12      12.9633      0.00000
     13      16.4480      0.00000
     14      18.8168      0.00000
     15      24.9208      0.00000
     16      25.5074      0.00000

 k-point    37 :       0.3333    0.1667    0.0833
  band No.  band energies     occupation 
      1       0.4913      1.00000
      2       3.4393      1.00000
      3       4.1119      1.00000
      4       5.0609      1.00000
      5       5.2216      1.00000
      6       5.7506      1.00000
      7       6.9665     -0.00000
      8       7.0937     -0.00000
      9       7.2116     -0.00000
     10       8.1064     -0.00000
     11       8.2411     -0.00000
     12      11.2396      0.00000
     13      17.5639      0.00000
     14      20.0025      0.00000
     15      23.2389      0.00000
     16      25.8097      0.00000

 k-point    38 :       0.4167    0.1667    0.0833
  band No.  band energies     occupation 
      1       1.4206      1.00000
      2       3.0214      1.00000
      3       4.4861      1.00000
      4       5.0021      1.00000
      5       5.2083      1.00000
      6       5.5154      1.00000
      7       6.7843     -0.00000
      8       6.8628     -0.00000
      9       7.5608     -0.00000
     10       8.0433     -0.00000
     11       8.3815     -0.00000
     12       9.8553      0.00000
     13      18.8256      0.00000
     14      21.3291      0.00000
     15      21.6627      0.00000
     16      24.2410      0.00000

 k-point    39 :       0.5000    0.1667    0.0833
  band No.  band energies     occupation 
      1       2.3109      1.00000
      2       2.3109      1.00000
      3       4.8058      1.00000
      4       4.8058      1.00000
      5       5.3296      1.00000
      6       5.3296      1.00000
      7       6.7520     -0.00000
      8       6.7520     -0.00000
      9       7.8276     -0.00000
     10       7.8276     -0.00000
     11       8.9135     -0.00000
     12       8.9135     -0.00000
     13      20.1925      0.00000
     14      20.1925      0.00000
     15      22.7441      0.00000
     16      22.7441      0.00000

 k-point    40 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1       0.2503      1.00000
      2       3.5536      1.00000
      3       4.0496      1.00000
      4       4.9101      1.00000
      5       5.1952      1.00000
      6       5.6492      1.00000
      7       7.0805     -0.00000
      8       7.2442     -0.00000
      9       7.4761     -0.00000
     10       7.8752     -0.00000
     11       8.4628     -0.00000
     12      12.7907      0.00000
     13      15.4407      0.00000
     14      19.6053      0.00000
     15      23.0658      0.00000
     16      25.8505      0.00000

 k-point    41 :       0.3333    0.2500    0.0833
  band No.  band energies     occupation 
      1       0.9881      1.00000
      2       3.3796      1.00000
      3       4.4065      1.00000
      4       4.7804      1.00000
      5       5.1428      1.00000
      6       5.3180      1.00000
      7       6.9733     -0.00000
      8       7.3815     -0.00000
      9       7.6596     -0.00000
     10       8.0121     -0.00000
     11       8.4351     -0.00000
     12      11.4868      0.00000
     13      15.9218      0.00000
     14      20.6233      0.00000
     15      21.2895      0.00000
     16      25.7707      0.00000

 k-point    42 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1       1.7607      1.00000
      2       3.0046      1.00000
      3       4.6854      1.00000
      4       4.7406      1.00000
      5       5.1334      1.00000
      6       5.1401      1.00000
      7       7.0213     -0.00000
      8       7.2390     -0.00000
      9       7.9479     -0.00000
     10       8.2965     -0.00000
     11       8.3716     -0.00000
     12      10.0975      0.00000
     13      16.9573      0.00000
     14      19.6672      0.00000
     15      21.7987      0.00000
     16      24.4302      0.00000

 k-point    43 :       0.5000    0.2500    0.0833
  band No.  band energies     occupation 
      1       2.4554      1.00000
      2       2.4554      1.00000
      3       4.7578      1.00000
      4       4.7578      1.00000
      5       5.1203      1.00000
      6       5.1203      1.00000
      7       7.1268     -0.00000
      8       7.1268     -0.00000
      9       8.1170     -0.00000
     10       8.1170     -0.00000
     11       9.0500      0.00000
     12       9.0500      0.00000
     13      18.2202      0.00000
     14      18.2202      0.00000
     15      23.0786      0.00000
     16      23.0786      0.00000

 k-point    44 :       0.3333    0.3333    0.0833
  band No.  band energies     occupation 
      1       1.5471      1.00000
      2       3.1440      1.00000
      3       4.5870      1.00000
      4       4.8588      1.00000
      5       4.9582      1.00000
      6       5.2231      1.00000
      7       7.0785     -0.00000
      8       7.5410     -0.00000
      9       7.9658     -0.00000
     10       8.1062     -0.00000
     11       8.5134     -0.00000
     12      11.0981      0.00000
     13      15.2582      0.00000
     14      19.4908      0.00000
     15      21.4504      0.00000
     16      25.4462      0.00000

 k-point    45 :       0.4167    0.3333    0.0833
  band No.  band energies     occupation 
      1       2.0603      1.00000
      2       2.8346      1.00000
      3       4.5017      1.00000
      4       4.6893      1.00000
      5       5.2822      1.00000
      6       5.4218      1.00000
      7       7.2604     -0.00000
      8       7.5180     -0.00000
      9       8.0607     -0.00000
     10       8.4411     -0.00000
     11       8.5656     -0.00000
     12      10.1088      0.00000
     13      15.6556      0.00000
     14      17.9193      0.00000
     15      22.4334      0.00000
     16      24.6064      0.00000

 k-point    46 :       0.5000    0.3333    0.0833
  band No.  band energies     occupation 
      1       2.4813      1.00000
      2       2.4813      1.00000
      3       4.5354      1.00000
      4       4.5354      1.00000
      5       5.5000      1.00000
      6       5.5000      1.00000
      7       7.4255     -0.00000
      8       7.4255     -0.00000
      9       8.2461     -0.00000
     10       8.2461     -0.00000
     11       9.1814      0.00000
     12       9.1814      0.00000
     13      16.6189      0.00000
     14      16.6189      0.00000
     15      23.5173      0.00000
     16      23.5173      0.00000

 k-point    47 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       2.2724      1.00000
      2       2.6287      1.00000
      3       4.3628      1.00000
      4       4.4650      1.00000
      5       5.8116      1.00000
      6       5.8938      1.00002
      7       7.4713     -0.00000
      8       7.6381     -0.00000
      9       8.0412     -0.00000
     10       8.4058     -0.00000
     11       8.8838     -0.00000
     12       9.7424      0.00000
     13      15.1983      0.00000
     14      16.5165      0.00000
     15      23.1878      0.00000
     16      24.5191      0.00000

 k-point    48 :       0.5000    0.4167    0.0833
  band No.  band energies     occupation 
      1       2.4440      1.00000
      2       2.4440      1.00000
      3       4.3490      1.00000
      4       4.3490      1.00000
      5       6.1102      1.03245
      6       6.1102      1.03245
      7       7.6105     -0.00000
      8       7.6105     -0.00000
      9       8.1816     -0.00000
     10       8.1816     -0.00000
     11       9.2528      0.00000
     12       9.2528      0.00000
     13      15.5590      0.00000
     14      15.5590      0.00000
     15      23.9662      0.00000
     16      23.9662      0.00000

 k-point    49 :       0.5000    0.5000    0.0833
  band No.  band energies     occupation 
      1       2.4223      1.00000
      2       2.4223      1.00000
      3       4.2831      1.00000
      4       4.2831      1.00000
      5       6.4464     -0.00308
      6       6.4464     -0.00308
      7       7.6722     -0.00000
      8       7.6722     -0.00000
      9       8.0712     -0.00000
     10       8.0712     -0.00000
     11       9.2706      0.00000
     12       9.2706      0.00000
     13      15.1875      0.00000
     14      15.1875      0.00000
     15      24.1912      0.00000
     16      24.1912      0.00000

 k-point    50 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation 
      1      -0.5990      1.00000
      2       3.6030      1.00000
      3       3.6032      1.00000
      4       5.1734      1.00000
      5       5.1735      1.00000
      6       6.0306      1.01116
      7       6.8295     -0.00000
      8       7.6775     -0.00000
      9       7.6776     -0.00000
     10       8.0066     -0.00000
     11       8.0067     -0.00000
     12      15.2981      0.00000
     13      15.2982      0.00000
     14      16.8818      0.00000
     15      26.4810      0.00000
     16      26.4810      0.00000

 k-point    51 :       0.2500    0.1667    0.1667
  band No.  band energies     occupation 
      1       0.0343      1.00000
      2       3.7606      1.00000
      3       3.8239      1.00000
      4       5.0086      1.00000
      5       5.0546      1.00000
      6       5.5484      1.00000
      7       7.2260     -0.00000
      8       7.4979     -0.00000
      9       7.5764     -0.00000
     10       7.8548     -0.00000
     11       8.1393     -0.00000
     12      13.4972      0.00000
     13      16.3180      0.00000
     14      17.3797      0.00000
     15      24.6925      0.00000
     16      25.6299      0.00000

 k-point    52 :       0.3333    0.1667    0.1667
  band No.  band energies     occupation 
      1       0.8356      1.00000
      2       3.6566      1.00000
      3       4.0887      1.00000
      4       4.9183      1.00000
      5       4.9540      1.00000
      6       5.3167      1.00000
      7       7.2170     -0.00000
      8       7.2815     -0.00000
      9       7.6286     -0.00000
     10       8.0697     -0.00000
     11       8.1297     -0.00000
     12      11.7253      0.00000
     13      17.4986      0.00000
     14      18.2918      0.00000
     15      23.0422      0.00000
     16      24.0648      0.00000

 k-point    53 :       0.4167    0.1667    0.1667
  band No.  band energies     occupation 
      1       1.7077      1.00000
      2       3.2078      1.00000
      3       4.3558      1.00000
      4       4.7677      1.00000
      5       5.0236      1.00000
      6       5.2657      1.00000
      7       7.0033     -0.00000
      8       7.0799     -0.00000
      9       7.8890     -0.00000
     10       8.0534     -0.00000
     11       8.4773     -0.00000
     12      10.2706      0.00000
     13      18.7709      0.00000
     14      19.4379      0.00000
     15      21.5243      0.00000
     16      22.3619      0.00000

 k-point    54 :       0.5000    0.1667    0.1667
  band No.  band energies     occupation 
      1       2.5311      1.00000
      2       2.5311      1.00000
      3       4.5859      1.00000
      4       4.5859      1.00000
      5       5.1665      1.00000
      6       5.1665      1.00000
      7       6.9651     -0.00000
      8       6.9651     -0.00000
      9       7.9819     -0.00000
     10       7.9819     -0.00000
     11       9.2022      0.00000
     12       9.2022      0.00000
     13      20.1099      0.00000
     14      20.1099      0.00000
     15      20.7972      0.00000
     16      20.7972      0.00000

 k-point    55 :       0.2500    0.2500    0.1667
  band No.  band energies     occupation 
      1       0.6235      1.00000
      2       3.8215      1.00000
      3       4.0950      1.00000
      4       4.8092      1.00000
      5       4.9130      1.00000
      6       5.0934      1.00000
      7       7.4825     -0.00000
      8       7.5930     -0.00000
      9       7.6782     -0.00000
     10       7.8342     -0.00000
     11       8.1210     -0.00000
     12      13.5338      0.00000
     13      15.4151      0.00000
     14      17.7036      0.00000
     15      23.1952      0.00000
     16      25.0022      0.00000

 k-point    56 :       0.3333    0.2500    0.1667
  band No.  band energies     occupation 
      1       1.3434      1.00000
      2       3.6589      1.00000
      3       4.3175      1.00000
      4       4.6727      1.00000
      5       4.8365      1.00000
      6       4.9445      1.00000
      7       7.3002     -0.00000
      8       7.5011     -0.00000
      9       7.9428     -0.00000
     10       8.1504     -0.00000
     11       8.1868     -0.00000
     12      12.1581      0.00000
     13      16.0117      0.00000
     14      18.5385      0.00000
     15      21.4567      0.00000
     16      23.8786      0.00000

 k-point    57 :       0.4167    0.2500    0.1667
  band No.  band energies     occupation 
      1       2.0821      1.00000
      2       3.2656      1.00000
      3       4.4234      1.00000
      4       4.5796      1.00000
      5       4.8779      1.00000
      6       5.0113      1.00000
      7       7.2284     -0.00000
      8       7.3629     -0.00000
      9       8.0374     -0.00000
     10       8.1194     -0.00000
     11       8.7887     -0.00000
     12      10.7150      0.00000
     13      17.1001      0.00000
     14      19.6153      0.00000
     15      19.8384      0.00000
     16      22.3517      0.00000

 k-point    58 :       0.5000    0.2500    0.1667
  band No.  band energies     occupation 
      1       2.7346      1.00000
      2       2.7346      1.00000
      3       4.5006      1.00000
      4       4.5006      1.00000
      5       4.9883      1.00000
      6       4.9883      1.00000
      7       7.2603     -0.00000
      8       7.2603     -0.00000
      9       8.0798     -0.00000
     10       8.0798     -0.00000
     11       9.5939      0.00000
     12       9.5939      0.00000
     13      18.3827      0.00000
     14      18.3827      0.00000
     15      20.8950      0.00000
     16      20.8950      0.00000

 k-point    59 :       0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1       1.9070      1.00000
      2       3.4164      1.00000
      3       4.4950      1.00000
      4       4.6649      1.00000
      5       4.7502      1.00000
      6       4.8520      1.00000
      7       7.3434     -0.00000
      8       7.6313     -0.00000
      9       7.9621     -0.00000
     10       8.1975     -0.00000
     11       8.6608     -0.00000
     12      11.9382      0.00000
     13      15.2684      0.00000
     14      19.2714      0.00000
     15      19.6768      0.00000
     16      23.7832      0.00000

 k-point    60 :       0.4167    0.3333    0.1667
  band No.  band energies     occupation 
      1       2.4031      1.00000
      2       3.1137      1.00000
      3       4.4049      1.00000
      4       4.4940      1.00000
      5       5.0171      1.00000
      6       5.0802      1.00000
      7       7.4294     -0.00000
      8       7.6016     -0.00000
      9       8.0430     -0.00000
     10       8.1770     -0.00000
     11       9.2197      0.00000
     12      10.9559      0.00000
     13      15.7195      0.00000
     14      18.0839      0.00000
     15      20.2493      0.00000
     16      22.7688      0.00000

 k-point    61 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1       2.7886      1.00000
      2       2.7886      1.00000
      3       4.4044      1.00000
      4       4.4044      1.00000
      5       5.1683      1.00000
      6       5.1683      1.00000
      7       7.5235     -0.00000
      8       7.5235     -0.00000
      9       8.1150     -0.00000
     10       8.1150     -0.00000
     11       9.9609      0.00000
     12       9.9609      0.00000
     13      16.7429      0.00000
     14      16.7429      0.00000
     15      21.4422      0.00000
     16      21.4422      0.00000

 k-point    62 :       0.4167    0.4167    0.1667
  band No.  band energies     occupation 
      1       2.6051      1.00000
      2       2.9180      1.00000
      3       4.2865      1.00000
      4       4.3540      1.00000
      5       5.3700      1.00000
      6       5.4469      1.00000
      7       7.5930     -0.00000
      8       7.7110     -0.00000
      9       8.0488     -0.00000
     10       8.1650     -0.00000
     11       9.6792      0.00000
     12      10.7474      0.00000
     13      15.2101      0.00000
     14      16.6341      0.00000
     15      21.1196      0.00000
     16      22.9755      0.00000

 k-point    63 :       0.5000    0.4167    0.1667
  band No.  band energies     occupation 
      1       2.7526      1.00000
      2       2.7526      1.00000
      3       4.2680      1.00000
      4       4.2680      1.00000
      5       5.5932      1.00000
      6       5.5932      1.00000
      7       7.6923     -0.00000
      8       7.6923     -0.00000
      9       8.1000     -0.00000
     10       8.1000     -0.00000
     11      10.2086      0.00000
     12      10.2086      0.00000
     13      15.6114      0.00000
     14      15.6114      0.00000
     15      22.1691      0.00000
     16      22.1691      0.00000

 k-point    64 :       0.5000    0.5000    0.1667
  band No.  band energies     occupation 
      1       2.7293      1.00000
      2       2.7293      1.00000
      3       4.2138      1.00000
      4       4.2138      1.00000
      5       5.8083      1.00000
      6       5.8083      1.00000
      7       7.7466     -0.00000
      8       7.7466     -0.00000
      9       8.0802     -0.00000
     10       8.0802     -0.00000
     11      10.2937      0.00000
     12      10.2937      0.00000
     13      15.2005      0.00000
     14      15.2005      0.00000
     15      22.6920      0.00000
     16      22.6920      0.00000

 k-point    65 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.1930      1.00000
      2       4.1540      1.00000
      3       4.1541      1.00000
      4       4.5812      1.00000
      5       4.6728      1.00000
      6       4.6729      1.00000
      7       7.7624     -0.00000
      8       7.7625     -0.00000
      9       7.7828     -0.00000
     10       7.7830     -0.00000
     11       8.1875     -0.00000
     12      14.5432      0.00000
     13      14.5432      0.00000
     14      16.8840      0.00000
     15      23.1848      0.00000
     16      23.1848      0.00000

 k-point    66 :       0.3333    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.8686      1.00000
      2       3.9539      1.00000
      3       4.2124      1.00000
      4       4.5330      1.00000
      5       4.5685      1.00000
      6       4.6419      1.00000
      7       7.5518     -0.00000
      8       7.6641     -0.00000
      9       7.9337     -0.00000
     10       7.9559     -0.00000
     11       8.7328     -0.00000
     12      12.9107      0.00000
     13      15.7122      0.00000
     14      17.2649      0.00000
     15      21.4657      0.00000
     16      22.2491      0.00000

 k-point    67 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1       2.5211      1.00000
      2       3.5103      1.00000
      3       4.2661      1.00000
      4       4.4148      1.00000
      5       4.6369      1.00000
      6       4.8350      1.00000
      7       7.4551     -0.00000
      8       7.5562     -0.00000
      9       8.0368     -0.00000
     10       8.0450     -0.00000
     11       9.3721      0.00000
     12      11.4035      0.00000
     13      16.9949      0.00000
     14      18.0911      0.00000
     15      19.8647      0.00000
     16      20.6836      0.00000

 k-point    68 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1       3.0575      1.00000
      2       3.0575      1.00000
      3       4.3282      1.00000
      4       4.3282      1.00000
      5       4.7970      1.00000
      6       4.7970      1.00000
      7       7.4716     -0.00000
      8       7.4716     -0.00000
      9       8.0699     -0.00000
     10       8.0699     -0.00000
     11      10.2260      0.00000
     12      10.2260      0.00000
     13      18.3778      0.00000
     14      18.3778      0.00000
     15      19.2423      0.00000
     16      19.2423      0.00000

 k-point    69 :       0.3333    0.3333    0.2500
  band No.  band energies     occupation 
      1       2.4425      1.00000
      2       3.7527      1.00000
      3       4.3759      1.00000
      4       4.3892      1.00000
      5       4.4894      1.00000
      6       4.5913      1.00000
      7       7.6217     -0.00000
      8       7.7703     -0.00000
      9       7.9488     -0.00000
     10       7.9641     -0.00000
     11       9.3230      0.00000
     12      13.0153      0.00000
     13      15.1189      0.00000
     14      17.5111      0.00000
     15      19.9975      0.00000
     16      22.0055      0.00000

 k-point    70 :       0.4167    0.3333    0.2500
  band No.  band energies     occupation 
      1       2.9032      1.00000
      2       3.4694      1.00000
      3       4.2883      1.00000
      4       4.3103      1.00000
      5       4.6042      1.00000
      6       4.8117      1.00000
      7       7.6366     -0.00000
      8       7.7390     -0.00000
      9       8.0371     -0.00000
     10       8.0374     -0.00000
     11       9.9835      0.00000
     12      11.9407      0.00000
     13      15.8082      0.00000
     14      18.3381      0.00000
     15      18.3906      0.00000
     16      20.8874      0.00000

 k-point    71 :       0.5000    0.3333    0.2500
  band No.  band energies     occupation 
      1       3.2090      1.00000
      2       3.2090      1.00000
      3       4.2665      1.00000
      4       4.2665      1.00000
      5       4.7994      1.00000
      6       4.7994      1.00000
      7       7.6794     -0.00000
      8       7.6794     -0.00000
      9       8.0715     -0.00000
     10       8.0715     -0.00000
     11      10.8320      0.00000
     12      10.8320      0.00000
     13      16.9785      0.00000
     14      16.9785      0.00000
     15      19.4986      0.00000
     16      19.4986      0.00000

 k-point    72 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       3.0964      1.00000
      2       3.3159      1.00000
      3       4.1923      1.00000
      4       4.2384      1.00000
      5       4.8479      1.00000
      6       5.0196      1.00000
      7       7.7542     -0.00000
      8       7.8266     -0.00000
      9       8.0571     -0.00000
     10       8.0676     -0.00000
     11      10.6182      0.00000
     12      11.9314      0.00000
     13      15.2406      0.00000
     14      16.8871      0.00000
     15      19.1716      0.00000
     16      21.2498      0.00000

 k-point    73 :       0.5000    0.4167    0.2500
  band No.  band energies     occupation 
      1       3.1956      1.00000
      2       3.1956      1.00000
      3       4.1744      1.00000
      4       4.1744      1.00000
      5       5.0654      1.00000
      6       5.0654      1.00000
      7       7.8154     -0.00000
      8       7.8154     -0.00000
      9       8.0822     -0.00000
     10       8.0822     -0.00000
     11      11.3191      0.00000
     12      11.3191      0.00000
     13      15.7482      0.00000
     14      15.7482      0.00000
     15      20.2927      0.00000
     16      20.2927      0.00000

 k-point    74 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1       3.1738      1.00000
      2       3.1738      1.00000
      3       4.1306      1.00000
      4       4.1306      1.00000
      5       5.2128      1.00000
      6       5.2128      1.00000
      7       7.8560     -0.00000
      8       7.8560     -0.00000
      9       8.0926     -0.00000
     10       8.0926     -0.00000
     11      11.5280      0.00000
     12      11.5280      0.00000
     13      15.2613      0.00000
     14      15.2613      0.00000
     15      20.9887      0.00000
     16      20.9887      0.00000

 k-point    75 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1       3.0246      1.00000
      2       3.8243      1.00000
      3       4.2671      1.00000
      4       4.2672      1.00000
      5       4.4204      1.00000
      6       4.4205      1.00000
      7       7.8469     -0.00000
      8       7.8470     -0.00000
      9       7.9218     -0.00000
     10       7.9220     -0.00000
     11      10.0163      0.00000
     12      14.2443      0.00000
     13      14.2443      0.00000
     14      16.8770      0.00000
     15      20.2677      0.00000
     16      20.2677      0.00000

 k-point    76 :       0.4167    0.3333    0.3333
  band No.  band energies     occupation 
      1       3.4125      1.00000
      2       3.6725      1.00000
      3       4.2021      1.00000
      4       4.2813      1.00000
      5       4.3232      1.00000
      6       4.5996      1.00000
      7       7.8191     -0.00000
      8       7.8825     -0.00000
      9       7.9980     -0.00000
     10       8.0357     -0.00000
     11      10.7723      0.00000
     12      12.8992      0.00000
     13      15.5941      0.00000
     14      17.2602      0.00000
     15      18.6118      0.00000
     16      19.3941      0.00000

 k-point    77 :       0.5000    0.3333    0.3333
  band No.  band energies     occupation 
      1       3.5518      1.00000
      2       3.5518      1.00000
      3       4.2046      1.00000
      4       4.2046      1.00000
      5       4.5525      1.00000
      6       4.5525      1.00000
      7       7.8414     -0.00000
      8       7.8414     -0.00000
      9       8.0650     -0.00000
     10       8.0650     -0.00000
     11      11.7043      0.00000
     12      11.7043      0.00000
     13      17.0519      0.00000
     14      17.0519      0.00000
     15      18.1543      0.00000
     16      18.1543      0.00000

 k-point    78 :       0.4167    0.4167    0.3333
  band No.  band energies     occupation 
      1       3.6461      1.00000
      2       3.6631      1.00000
      3       4.1180      1.00000
      4       4.2208      1.00000
      5       4.4180      1.00000
      6       4.6368      1.00000
      7       7.9162     -0.00000
      8       7.9562     -0.00000
      9       8.0400     -0.00000
     10       8.0618     -0.00000
     11      11.5911      0.00000
     12      13.2518      0.00000
     13      15.2155      0.00000
     14      17.3343      0.00000
     15      17.5824      0.00000
     16      19.5170      0.00000

 k-point    79 :       0.5000    0.4167    0.3333
  band No.  band energies     occupation 
      1       3.6491      1.00000
      2       3.6491      1.00000
      3       4.1258      1.00000
      4       4.1258      1.00000
      5       4.6302      1.00000
      6       4.6302      1.00000
      7       7.9493     -0.00000
      8       7.9493     -0.00000
      9       8.0845     -0.00000
     10       8.0845     -0.00000
     11      12.4899      0.00000
     12      12.4899      0.00000
     13      16.0246      0.00000
     14      16.0246      0.00000
     15      18.5561      0.00000
     16      18.5561      0.00000

 k-point    80 :       0.5000    0.5000    0.3333
  band No.  band energies     occupation 
      1       3.6519      1.00000
      2       3.6519      1.00000
      3       4.0710      1.00000
      4       4.0710      1.00000
      5       4.7325      1.00000
      6       4.7325      1.00000
      7       7.9779     -0.00000
      8       7.9779     -0.00000
      9       8.1051     -0.00000
     10       8.1051     -0.00000
     11      12.8956      0.00000
     12      12.8956      0.00000
     13      15.4234      0.00000
     14      15.4234      0.00000
     15      19.2609      0.00000
     16      19.2609      0.00000

 k-point    81 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       3.8117      1.00000
      2       4.1011      1.00000
      3       4.1012      1.00000
      4       4.1221      1.00000
      5       4.3484      1.00000
      6       4.3485      1.00000
      7       8.0416     -0.00000
      8       8.0417     -0.00000
      9       8.0600     -0.00000
     10       8.0601     -0.00000
     11      12.5810      0.00000
     12      14.6850      0.00000
     13      14.6850      0.00000
     14      16.9599      0.00000
     15      17.8312      0.00000
     16      17.8312      0.00000

 k-point    82 :       0.5000    0.4167    0.4167
  band No.  band energies     occupation 
      1       3.9167      1.00000
      2       3.9167      1.00000
      3       4.1715      1.00000
      4       4.1715      1.00000
      5       4.3656      1.00000
      6       4.3656      1.00000
      7       8.0518     -0.00000
      8       8.0518     -0.00000
      9       8.0952     -0.00000
     10       8.0952     -0.00000
     11      13.6330      0.00000
     12      13.6330      0.00000
     13      16.2157      0.00000
     14      16.2157      0.00000
     15      17.4011      0.00000
     16      17.4011      0.00000

 k-point    83 :       0.5000    0.5000    0.4167
  band No.  band energies     occupation 
      1       4.0267      1.00000
      2       4.0267      1.00000
      3       4.0733      1.00000
      4       4.0733      1.00000
      5       4.3850      1.00000
      6       4.3850      1.00000
      7       8.0776     -0.00000
      8       8.0776     -0.00000
      9       8.1138     -0.00000
     10       8.1138     -0.00000
     11      14.3684      0.00000
     12      14.3684      0.00000
     13      15.7143      0.00000
     14      15.7143      0.00000
     15      17.5661      0.00000
     16      17.5661      0.00000

 k-point    84 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1       4.1692      1.00000
      2       4.1692      1.00000
      3       4.1693      1.00000
      4       4.1693      1.00000
      5       4.1693      1.00000
      6       4.1693      1.00000
      7       8.1169     -0.00000
      8       8.1169     -0.00000
      9       8.1170     -0.00000
     10       8.1170     -0.00000
     11      15.9299      0.00000
     12      15.9299      0.00000
     13      15.9299      0.00000
     14      15.9299      0.00000
     15      15.9299      0.00000
     16      15.9299      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -5.369  -0.000   0.000  -0.000  -0.000  -5.906  -0.000   0.000
 -0.000  -5.369   0.000  -0.000   0.000  -0.000  -5.906   0.000
  0.000   0.000  -5.591  -0.000   0.000   0.000   0.000  -6.121
 -0.000  -0.000  -0.000  -5.369  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -5.591  -0.000   0.000   0.000
 -5.906  -0.000   0.000  -0.000  -0.000  -6.402  -0.000   0.000
 -0.000  -5.906   0.000  -0.000   0.000  -0.000  -6.402   0.000
  0.000   0.000  -6.121  -0.000   0.000   0.000   0.000  -6.609
 -0.000  -0.000  -0.000  -5.906  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -6.121  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
 -3.999   0.000   0.000   0.000  -0.000  -4.578   0.000   0.000
  0.000  -3.999   0.000  -0.000  -0.000   0.000  -4.578   0.000
  0.000   0.000  -3.732  -0.000  -0.000   0.000   0.000  -4.321
  0.000  -0.000  -0.000  -3.999  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -3.732  -0.000  -0.000  -0.000
 -4.578   0.000   0.000   0.000  -0.000  -5.114   0.000   0.000
  0.000  -4.578   0.000  -0.000  -0.000   0.000  -5.114   0.000
  0.000   0.000  -4.321  -0.000  -0.000   0.000   0.000  -4.865
  0.000  -0.000  -0.000  -4.578  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -4.320  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   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
  2.185   0.000   0.000  -0.000   0.000  -1.261   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   2.185  -0.000   0.000   0.000  -0.000  -1.261  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   3.754  -0.000   0.000   0.000   0.000  -2.518  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   2.185  -0.000  -0.000  -0.000  -0.000  -1.261   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   3.754   0.000  -0.000   0.000   0.000  -2.518   0.000   0.000   0.000   0.000   0.000   0.000
 -1.261  -0.000   0.000  -0.000  -0.000   1.734   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -1.261   0.000  -0.000   0.000   0.000   1.734   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -2.518   0.000   0.000  -0.000  -0.000   2.545  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -1.261  -0.000   0.000   0.000   0.000   1.734  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -2.518   0.000   0.000   0.000   0.000   2.545   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   2.510  -0.296   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.296   0.041   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.312   0.000   0.000  -0.027
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.312   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.312   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.027   0.000   0.000   0.003
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.027  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.027   0.000
 total augmentation occupancy for first ion, spin component:           2
  1.749   0.000   0.000  -0.000  -0.000  -0.714   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   1.749  -0.000  -0.000  -0.000  -0.000  -0.714  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   3.107  -0.000  -0.000  -0.000   0.000  -1.389  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   1.749   0.000   0.000   0.000  -0.000  -0.714  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   3.107   0.000   0.000  -0.000  -0.000  -1.389  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.714   0.000  -0.000   0.000   0.000   0.050  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.714   0.000  -0.000  -0.000  -0.000   0.050   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -1.389  -0.000  -0.000  -0.000  -0.000   0.380  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.714  -0.000   0.000  -0.000   0.000   0.050  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -1.389  -0.000   0.000   0.000  -0.000   0.380  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.329   0.099  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.099  -0.018   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.038   0.000  -0.000   0.006
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.038  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.038   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.006   0.000   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.006  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.006  -0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.502   0.574   6.265   7.341
    2        0.502   0.574   6.265   7.341
--------------------------------------------------
tot          1.004   1.148  12.529  14.682
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.013  -0.058   2.170   2.098
    2       -0.013  -0.058   2.170   2.098
--------------------------------------------------
tot         -0.027  -0.116   4.339   4.196
 
    CHARGE:  cpu time    0.0153: real time    0.0153
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0327: real time    0.0327
    STRESS:  cpu time    0.0711: real time    0.0711
    FORCOR:  cpu time    0.0044: real time    0.0044
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0004: real time    0.0004
    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    61.59037    61.59037    61.59037    -0.00000    -0.00000    -0.00000
  E(xc)     -79.61007   -79.61007   -79.61007    -0.00000     0.00000     0.00000
  Local     119.74161   119.74161   119.74161     0.00000    -0.00000     0.00000
  n-local   -54.44234   -51.15047   -48.42537     2.32458    -0.91634     0.64010
  augment    77.25360    77.25360    77.25360     0.00000    -0.00000     0.00000
  Kinetic   148.87271   146.07861   144.48239     3.18017    -0.52070     0.20000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.78022     0.78022     0.78022    -0.00000     0.00000     0.00000
  in kB      56.94492    56.94492    56.94492    -0.00000     0.00000     0.00000
  external pressure =       56.94 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
 -----------------------------------------------------------------------------------------------
   -.744E-14 -.544E-14 -.691E-14   0.432E-14 0.119E-14 -.110E-14   -.105E-25 -.129E-25 -.129E-25   -.118E-13 0.177E-13 0.307E-16
   0.159E-12 -.522E-12 0.898E-13   -.429E-14 -.309E-15 0.596E-15   0.000E+00 0.000E+00 0.000E+00   0.126E-13 0.173E-13 0.199E-13
 -----------------------------------------------------------------------------------------------
   0.152E-12 -.527E-12 0.829E-13   0.334E-16 0.880E-15 -.507E-15   -.105E-25 -.129E-25 -.129E-25   0.797E-15 0.350E-13 0.200E-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  =       -16.47365594 eV

  energy  without entropy=      -16.47400754  energy(sigma->0) =      -16.47377314
 


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


    POTLOK:  cpu time    0.3089: real time    0.3090


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


     LOOP+:  cpu time   12.0004: real time   12.0152
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.502   0.574   6.265   7.341
    2        0.502   0.574   6.265   7.341
--------------------------------------------------
tot          1.004   1.148  12.529  14.682
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.013  -0.058   2.170   2.098
    2       -0.013  -0.058   2.170   2.098
--------------------------------------------------
tot         -0.027  -0.116   4.339   4.196
 

 total amount of memory used by VASP MPI-rank0    36220. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2619. kBytes
   fftplans  :        308. kBytes
   grid      :        725. kBytes
   one-center:         31. kBytes
   wavefun   :       2537. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       12.866
                            User time (sec):       10.051
                          System time (sec):        2.815
                         Elapsed time (sec):       12.997
  
                   Maximum memory used (kb):       90492.
                   Average memory used (kb):           0.
  
                          Minor page faults:        23268
                          Major page faults:            1
                 Voluntary context switches:          708
