 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 16 2026 17:25:11) complex           
 executed on         ExampleCPU date 2026.10.22  13:12:39
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    8 groups


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


 INCAR:
 POTCAR:    PAW_PBE Si 05Jan2001                  

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Si 05Jan2001                  
   VRHFIN =Si: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =   103.0669 eV,    7.5752 Ry                                         
                                                                                
   TITEL  = PAW_PBE Si 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)           
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  322.069                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.950    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.993    radius for radial grids                                 
   RDEPT  =    1.837    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1785.8828   2.0000                                         
     2  0  0.50      -139.4969   2.0000                                         
     2  1  1.50       -95.5546   6.0000                                         
     3  0  0.50       -10.8127   2.0000                                         
     3  1  0.50        -4.0811   2.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -10.8127223     23  1.900                                             
     0     -7.6451159     23  1.900                                             
     1     -4.0811372     23  1.900                                             
     1      2.4879257     23  1.900                                             
     2     -4.0817478      7  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)


 POSCAR: Si2                                     
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.35   2 2.35   2 2.35   2 2.35
   2  0.250  0.250  0.250-   1 2.35   1 2.35   1 2.35   1 2.35

  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4310000019
  
  Lattice vectors:
  
 A1 = (   3.3257946995,   0.0000000000,   1.9201484650)
 A2 = (   1.1085982332,   3.1355893131,   1.9201484650)
 A3 = (   0.0000000000,   0.0000000000,   3.8402969300)


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

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


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

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations



 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   120.000000    -0.471405    -0.333333    -0.816497     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.471405     0.333333     0.816497     0.000000     0.000000     0.000000
    4    -1.000000    90.000000    -0.816497    -0.577350     0.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.866025    -0.000000     0.500000     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     0.408248    -0.577350     0.707107     0.000000     0.000000     0.000000
    7     1.000000   180.000000     0.816497     0.577350     0.000000     0.000000     0.000000     0.000000
    8     1.000000   120.000000     0.942809    -0.333333    -0.000000     0.000000     0.000000     0.000000
    9     1.000000   120.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   10    -1.000000    90.000000     0.816497     0.577350     0.000000     0.000000     0.000000     0.000000
   11    -1.000000    90.000000     0.408248    -0.577350    -0.707107     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.288675     0.816497     0.500000     0.000000     0.000000     0.000000
   13     1.000000   120.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   14     1.000000   120.000000     0.471405     0.333333    -0.816497     0.000000     0.000000     0.000000
   15     1.000000   180.000000    -0.408248     0.577350     0.707107     0.000000     0.000000     0.000000
   16    -1.000000    90.000000    -0.408248     0.577350    -0.707107     0.000000     0.000000     0.000000
   17    -1.000000   180.000000    -0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   18    -1.000000    90.000000    -0.408248     0.577350     0.707107     0.000000     0.000000     0.000000
   19     1.000000   120.000000    -0.942809     0.333333    -0.000000     0.000000     0.000000     0.000000
   20     1.000000   180.000000    -0.408248     0.577350    -0.707107     0.000000     0.000000     0.000000
   21     1.000000   120.000000    -0.471405    -0.333333     0.816497     0.000000     0.000000     0.000000
   22    -1.000000   180.000000     0.288675     0.816497    -0.500000     0.000000     0.000000     0.000000
   23    -1.000000   180.000000     0.577350    -0.816497     0.000000     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.866025    -0.000000    -0.500000     0.000000     0.000000     0.000000
   25    -1.000000     0.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   26    -1.000000   120.000000    -0.471405    -0.333333    -0.816497     0.250000     0.250000     0.250000
   27    -1.000000   120.000000     0.471405     0.333333     0.816497     0.250000     0.250000     0.250000
   28     1.000000    90.000000    -0.816497    -0.577350     0.000000     0.250000     0.250000     0.250000
   29     1.000000   180.000000     0.866025    -0.000000     0.500000     0.250000     0.250000     0.250000
   30     1.000000    90.000000     0.408248    -0.577350     0.707107     0.250000     0.250000     0.250000
   31    -1.000000   180.000000     0.816497     0.577350     0.000000     0.250000     0.250000     0.250000
   32    -1.000000   120.000000     0.942809    -0.333333    -0.000000     0.250000     0.250000     0.250000
   33    -1.000000   120.000000     0.000000    -1.000000     0.000000     0.250000     0.250000     0.250000
   34     1.000000    90.000000     0.816497     0.577350     0.000000     0.250000     0.250000     0.250000
   35     1.000000    90.000000     0.408248    -0.577350    -0.707107     0.250000     0.250000     0.250000
   36     1.000000   180.000000     0.288675     0.816497     0.500000     0.250000     0.250000     0.250000
   37    -1.000000   120.000000     0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   38    -1.000000   120.000000     0.471405     0.333333    -0.816497     0.250000     0.250000     0.250000
   39    -1.000000   180.000000    -0.408248     0.577350     0.707107     0.250000     0.250000     0.250000
   40     1.000000    90.000000    -0.408248     0.577350    -0.707107     0.250000     0.250000     0.250000
   41     1.000000   180.000000    -0.000000     0.000000     1.000000     0.250000     0.250000     0.250000
   42     1.000000    90.000000    -0.408248     0.577350     0.707107     0.250000     0.250000     0.250000
   43    -1.000000   120.000000    -0.942809     0.333333    -0.000000     0.250000     0.250000     0.250000
   44    -1.000000   180.000000    -0.408248     0.577350    -0.707107     0.250000     0.250000     0.250000
   45    -1.000000   120.000000    -0.471405    -0.333333     0.816497     0.250000     0.250000     0.250000
   46     1.000000   180.000000     0.288675     0.816497    -0.500000     0.250000     0.250000     0.250000
   47     1.000000   180.000000     0.577350    -0.816497     0.000000     0.250000     0.250000     0.250000
   48     1.000000   180.000000     0.866025    -0.000000    -0.500000     0.250000     0.250000     0.250000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    145 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.062500  0.000000  0.000000      8.000000
  0.125000  0.000000  0.000000      8.000000
  0.187500  0.000000  0.000000      8.000000
  0.250000  0.000000  0.000000      8.000000
  0.312500  0.000000  0.000000      8.000000
  0.375000  0.000000  0.000000      8.000000
  0.437500  0.000000  0.000000      8.000000
  0.500000  0.000000  0.000000      4.000000
  0.062500  0.062500  0.000000      6.000000
  0.125000  0.062500  0.000000     24.000000
  0.187500  0.062500  0.000000     24.000000
  0.250000  0.062500  0.000000     24.000000
  0.312500  0.062500  0.000000     24.000000
  0.375000  0.062500  0.000000     24.000000
  0.437500  0.062500  0.000000     24.000000
  0.500000  0.062500  0.000000     24.000000
 -0.437500  0.062500  0.000000     24.000000
 -0.375000  0.062500  0.000000     24.000000
 -0.312500  0.062500  0.000000     24.000000
 -0.250000  0.062500  0.000000     24.000000
 -0.187500  0.062500  0.000000     24.000000
 -0.125000  0.062500  0.000000     24.000000
 -0.062500  0.062500  0.000000     12.000000
  0.125000  0.125000  0.000000      6.000000
  0.187500  0.125000  0.000000     24.000000
  0.250000  0.125000  0.000000     24.000000
  0.312500  0.125000  0.000000     24.000000
  0.375000  0.125000  0.000000     24.000000
  0.437500  0.125000  0.000000     24.000000
  0.500000  0.125000  0.000000     24.000000
 -0.437500  0.125000  0.000000     24.000000
 -0.375000  0.125000  0.000000     24.000000
 -0.312500  0.125000  0.000000     24.000000
 -0.250000  0.125000  0.000000     24.000000
 -0.187500  0.125000  0.000000     24.000000
 -0.125000  0.125000  0.000000     12.000000
  0.187500  0.187500  0.000000      6.000000
  0.250000  0.187500  0.000000     24.000000
  0.312500  0.187500  0.000000     24.000000
  0.375000  0.187500  0.000000     24.000000
  0.437500  0.187500  0.000000     24.000000
  0.500000  0.187500  0.000000     24.000000
 -0.437500  0.187500  0.000000     24.000000
 -0.375000  0.187500  0.000000     24.000000
 -0.312500  0.187500  0.000000     24.000000
 -0.250000  0.187500  0.000000     24.000000
 -0.187500  0.187500  0.000000     12.000000
  0.250000  0.250000  0.000000      6.000000
  0.312500  0.250000  0.000000     24.000000
  0.375000  0.250000  0.000000     24.000000
  0.437500  0.250000  0.000000     24.000000
  0.500000  0.250000  0.000000     24.000000
 -0.437500  0.250000  0.000000     24.000000
 -0.375000  0.250000  0.000000     24.000000
 -0.312500  0.250000  0.000000     24.000000
 -0.250000  0.250000  0.000000     12.000000
  0.312500  0.312500  0.000000      6.000000
  0.375000  0.312500  0.000000     24.000000
  0.437500  0.312500  0.000000     24.000000
  0.500000  0.312500  0.000000     24.000000
 -0.437500  0.312500  0.000000     24.000000
 -0.375000  0.312500  0.000000     24.000000
 -0.312500  0.312500  0.000000     12.000000
  0.375000  0.375000  0.000000      6.000000
  0.437500  0.375000  0.000000     24.000000
  0.500000  0.375000  0.000000     24.000000
 -0.437500  0.375000  0.000000     24.000000
 -0.375000  0.375000  0.000000     12.000000
  0.437500  0.437500  0.000000      6.000000
  0.500000  0.437500  0.000000     24.000000
 -0.437500  0.437500  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
  0.187500  0.125000  0.062500     24.000000
  0.250000  0.125000  0.062500     48.000000
  0.312500  0.125000  0.062500     48.000000
  0.375000  0.125000  0.062500     48.000000
  0.437500  0.125000  0.062500     48.000000
  0.500000  0.125000  0.062500     48.000000
 -0.437500  0.125000  0.062500     24.000000
  0.250000  0.187500  0.062500     24.000000
  0.312500  0.187500  0.062500     48.000000
  0.375000  0.187500  0.062500     48.000000
  0.437500  0.187500  0.062500     48.000000
  0.500000  0.187500  0.062500     48.000000
 -0.437500  0.187500  0.062500     48.000000
 -0.375000  0.187500  0.062500     48.000000
 -0.312500  0.187500  0.062500     48.000000
 -0.250000  0.187500  0.062500     48.000000
 -0.187500  0.187500  0.062500     48.000000
 -0.125000  0.187500  0.062500     24.000000
  0.312500  0.250000  0.062500     24.000000
  0.375000  0.250000  0.062500     48.000000
  0.437500  0.250000  0.062500     48.000000
  0.500000  0.250000  0.062500     48.000000
 -0.437500  0.250000  0.062500     48.000000
 -0.375000  0.250000  0.062500     48.000000
 -0.312500  0.250000  0.062500     48.000000
 -0.250000  0.250000  0.062500     48.000000
 -0.187500  0.250000  0.062500     24.000000
  0.375000  0.312500  0.062500     24.000000
  0.437500  0.312500  0.062500     48.000000
  0.500000  0.312500  0.062500     48.000000
 -0.437500  0.312500  0.062500     48.000000
 -0.375000  0.312500  0.062500     48.000000
 -0.312500  0.312500  0.062500     48.000000
 -0.250000  0.312500  0.062500     24.000000
  0.437500  0.375000  0.062500     24.000000
  0.500000  0.375000  0.062500     48.000000
 -0.437500  0.375000  0.062500     48.000000
 -0.375000  0.375000  0.062500     48.000000
 -0.312500  0.375000  0.062500     24.000000
  0.500000  0.437500  0.062500     24.000000
 -0.437500  0.437500  0.062500     48.000000
 -0.375000  0.437500  0.062500     24.000000
 -0.437500  0.500000  0.062500     12.000000
  0.375000  0.250000  0.125000     24.000000
  0.437500  0.250000  0.125000     48.000000
  0.500000  0.250000  0.125000     48.000000
 -0.437500  0.250000  0.125000     48.000000
 -0.375000  0.250000  0.125000     24.000000
  0.437500  0.312500  0.125000     24.000000
  0.500000  0.312500  0.125000     48.000000
 -0.437500  0.312500  0.125000     48.000000
 -0.375000  0.312500  0.125000     48.000000
 -0.312500  0.312500  0.125000     48.000000
 -0.250000  0.312500  0.125000     48.000000
 -0.187500  0.312500  0.125000     24.000000
  0.500000  0.375000  0.125000     24.000000
 -0.437500  0.375000  0.125000     48.000000
 -0.375000  0.375000  0.125000     48.000000
 -0.312500  0.375000  0.125000     48.000000
 -0.250000  0.375000  0.125000     24.000000
 -0.437500  0.437500  0.125000     24.000000
 -0.375000  0.437500  0.125000     48.000000
 -0.312500  0.437500  0.125000     24.000000
 -0.375000  0.500000  0.125000     12.000000
 -0.437500  0.375000  0.187500     24.000000
 -0.375000  0.375000  0.187500     48.000000
 -0.312500  0.375000  0.187500     24.000000
 -0.375000  0.437500  0.187500     24.000000
 -0.312500  0.437500  0.187500     48.000000
 -0.250000  0.437500  0.187500     24.000000
 -0.312500  0.500000  0.187500     12.000000
 -0.250000  0.500000  0.250000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.018793 -0.006644  0.000000      8.000000
  0.037585 -0.013288  0.000000      8.000000
  0.056378 -0.019932  0.000000      8.000000
  0.075170 -0.026577  0.000000      8.000000
  0.093963 -0.033221  0.000000      8.000000
  0.112755 -0.039865  0.000000      8.000000
  0.131548 -0.046509  0.000000      8.000000
  0.150340 -0.053153  0.000000      4.000000
  0.018793  0.013288  0.000000      6.000000
  0.037585  0.006644  0.000000     24.000000
  0.056378  0.000000  0.000000     24.000000
  0.075170 -0.006644  0.000000     24.000000
  0.093963 -0.013288  0.000000     24.000000
  0.112755 -0.019932  0.000000     24.000000
  0.131548 -0.026577  0.000000     24.000000
  0.150340 -0.033221  0.000000     24.000000
 -0.131548  0.066442  0.000000     24.000000
 -0.112755  0.059797  0.000000     24.000000
 -0.093963  0.053153  0.000000     24.000000
 -0.075170  0.046509  0.000000     24.000000
 -0.056378  0.039865  0.000000     24.000000
 -0.037585  0.033221  0.000000     24.000000
 -0.018793  0.026577  0.000000     12.000000
  0.037585  0.026577  0.000000      6.000000
  0.056378  0.019932  0.000000     24.000000
  0.075170  0.013288  0.000000     24.000000
  0.093963  0.006644  0.000000     24.000000
  0.112755  0.000000  0.000000     24.000000
  0.131548 -0.006644  0.000000     24.000000
  0.150340 -0.013288  0.000000     24.000000
 -0.131548  0.086374  0.000000     24.000000
 -0.112755  0.079730  0.000000     24.000000
 -0.093963  0.073086  0.000000     24.000000
 -0.075170  0.066442  0.000000     24.000000
 -0.056378  0.059797  0.000000     24.000000
 -0.037585  0.053153  0.000000     12.000000
  0.056378  0.039865  0.000000      6.000000
  0.075170  0.033221  0.000000     24.000000
  0.093963  0.026577  0.000000     24.000000
  0.112755  0.019932  0.000000     24.000000
  0.131548  0.013288  0.000000     24.000000
  0.150340  0.006644  0.000000     24.000000
 -0.131548  0.106306  0.000000     24.000000
 -0.112755  0.099662  0.000000     24.000000
 -0.093963  0.093018  0.000000     24.000000
 -0.075170  0.086374  0.000000     24.000000
 -0.056378  0.079730  0.000000     12.000000
  0.075170  0.053153  0.000000      6.000000
  0.093963  0.046509  0.000000     24.000000
  0.112755  0.039865  0.000000     24.000000
  0.131548  0.033221  0.000000     24.000000
  0.150340  0.026577  0.000000     24.000000
 -0.131548  0.126239  0.000000     24.000000
 -0.112755  0.119595  0.000000     24.000000
 -0.093963  0.112951  0.000000     24.000000
 -0.075170  0.106306  0.000000     12.000000
  0.093963  0.066442  0.000000      6.000000
  0.112755  0.059797  0.000000     24.000000
  0.131548  0.053153  0.000000     24.000000
  0.150340  0.046509  0.000000     24.000000
 -0.131548  0.146171  0.000000     24.000000
 -0.112755  0.139527  0.000000     24.000000
 -0.093963  0.132883  0.000000     12.000000
  0.112755  0.079730  0.000000      6.000000
  0.131548  0.073086  0.000000     24.000000
  0.150340  0.066442  0.000000     24.000000
 -0.131548  0.166104  0.000000     24.000000
 -0.112755  0.159460  0.000000     12.000000
  0.131548  0.093018  0.000000      6.000000
  0.150340  0.086374  0.000000     24.000000
 -0.131548  0.186036  0.000000     12.000000
  0.150340  0.106306  0.000000      3.000000
  0.046981  0.013288  0.016275     24.000000
  0.065774  0.006644  0.016275     48.000000
  0.084566  0.000000  0.016275     48.000000
  0.103359 -0.006644  0.016275     48.000000
  0.122151 -0.013288  0.016275     48.000000
  0.140944 -0.019932  0.016275     48.000000
 -0.140944  0.079730  0.016275     24.000000
  0.065774  0.026577  0.016275     24.000000
  0.084566  0.019932  0.016275     48.000000
  0.103359  0.013288  0.016275     48.000000
  0.122151  0.006644  0.016275     48.000000
  0.140944  0.000000  0.016275     48.000000
 -0.140944  0.099662  0.016275     48.000000
 -0.122151  0.093018  0.016275     48.000000
 -0.103359  0.086374  0.016275     48.000000
 -0.084566  0.079730  0.016275     48.000000
 -0.065774  0.073086  0.016275     48.000000
 -0.046981  0.066442  0.016275     24.000000
  0.084566  0.039865  0.016275     24.000000
  0.103359  0.033221  0.016275     48.000000
  0.122151  0.026577  0.016275     48.000000
  0.140944  0.019932  0.016275     48.000000
 -0.140944  0.119595  0.016275     48.000000
 -0.122151  0.112951  0.016275     48.000000
 -0.103359  0.106306  0.016275     48.000000
 -0.084566  0.099662  0.016275     48.000000
 -0.065774  0.093018  0.016275     24.000000
  0.103359  0.053153  0.016275     24.000000
  0.122151  0.046509  0.016275     48.000000
  0.140944  0.039865  0.016275     48.000000
 -0.140944  0.139527  0.016275     48.000000
 -0.122151  0.132883  0.016275     48.000000
 -0.103359  0.126239  0.016275     48.000000
 -0.084566  0.119595  0.016275     24.000000
  0.122151  0.066442  0.016275     24.000000
  0.140944  0.059797  0.016275     48.000000
 -0.140944  0.159460  0.016275     48.000000
 -0.122151  0.152816  0.016275     48.000000
 -0.103359  0.146171  0.016275     24.000000
  0.140944  0.079730  0.016275     24.000000
 -0.140944  0.179392  0.016275     48.000000
 -0.122151  0.172748  0.016275     24.000000
 -0.140944  0.199325  0.016275     12.000000
  0.093963  0.026577  0.032550     24.000000
  0.112755  0.019932  0.032550     48.000000
  0.131548  0.013288  0.032550     48.000000
 -0.150340  0.112951  0.032550     48.000000
 -0.131548  0.106306  0.032550     24.000000
  0.112755  0.039865  0.032550     24.000000
  0.131548  0.033221  0.032550     48.000000
 -0.150340  0.132883  0.032550     48.000000
 -0.131548  0.126239  0.032550     48.000000
 -0.112755  0.119595  0.032550     48.000000
 -0.093963  0.112951  0.032550     48.000000
 -0.075170  0.106306  0.032550     24.000000
  0.131548  0.053153  0.032550     24.000000
 -0.150340  0.152816  0.032550     48.000000
 -0.131548  0.146171  0.032550     48.000000
 -0.112755  0.139527  0.032550     48.000000
 -0.093963  0.132883  0.032550     24.000000
 -0.150340  0.172748  0.032550     24.000000
 -0.131548  0.166104  0.032550     48.000000
 -0.112755  0.159460  0.032550     24.000000
 -0.131548  0.186036  0.032550     12.000000
 -0.159736  0.146171  0.048824     24.000000
 -0.140944  0.139527  0.048824     48.000000
 -0.122151  0.132883  0.048824     24.000000
 -0.140944  0.159460  0.048824     24.000000
 -0.122151  0.152816  0.048824     48.000000
 -0.103359  0.146171  0.048824     24.000000
 -0.122151  0.172748  0.048824     12.000000
 -0.112755  0.159460  0.065099      6.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    145   k-points in BZ     NKDIM =    145   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18525
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.12, 12.12, 12.12 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.24, 24.24, 24.24 a.u.

 SYSTEM =  dft-agent Si relax                      
 POSCAR =  Si2                                     

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

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   6.26  6.26  6.26*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.337E-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 =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.02       135.13
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.956999  1.808467 12.460868  0.915848
  Thomas-Fermi vector in A             =   2.085978

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


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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :       40.05
      direct lattice vectors                 reciprocal lattice vectors
     3.325794699  0.000000000  1.920148465     0.300680015 -0.106306439  0.000000000
     1.108598233  3.135589313  1.920148465     0.000000000  0.318919316  0.000000000
     0.000000000  0.000000000  3.840296930    -0.150340007 -0.106306439  0.260396531

  length of vectors
     3.840296930  3.840296930  3.840296930     0.318919316  0.318919316  0.318919316



 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.000
   0.01879250 -0.00664415  0.00000000       0.002
   0.03758500 -0.01328830  0.00000000       0.002
   0.05637750 -0.01993246  0.00000000       0.002
   0.07517000 -0.02657661  0.00000000       0.002
   0.09396250 -0.03322076  0.00000000       0.002
   0.11275501 -0.03986491  0.00000000       0.002
   0.13154751 -0.04650907  0.00000000       0.002
   0.15034001 -0.05315322  0.00000000       0.001
   0.01879250  0.01328830  0.00000000       0.001
   0.03758500  0.00664415  0.00000000       0.006
   0.05637750  0.00000000  0.00000000       0.006
   0.07517000 -0.00664415  0.00000000       0.006
   0.09396250 -0.01328830  0.00000000       0.006
   0.11275501 -0.01993246  0.00000000       0.006
   0.13154751 -0.02657661  0.00000000       0.006
   0.15034001 -0.03322076  0.00000000       0.006
  -0.13154751  0.06644152  0.00000000       0.006
  -0.11275501  0.05979737  0.00000000       0.006
  -0.09396250  0.05315322  0.00000000       0.006
  -0.07517000  0.04650907  0.00000000       0.006
  -0.05637750  0.03986491  0.00000000       0.006
  -0.03758500  0.03322076  0.00000000       0.006
  -0.01879250  0.02657661  0.00000000       0.003
   0.03758500  0.02657661  0.00000000       0.001
   0.05637750  0.01993246  0.00000000       0.006
   0.07517000  0.01328830  0.00000000       0.006
   0.09396250  0.00664415  0.00000000       0.006
   0.11275501  0.00000000  0.00000000       0.006
   0.13154751 -0.00664415  0.00000000       0.006
   0.15034001 -0.01328830  0.00000000       0.006
  -0.13154751  0.08637398  0.00000000       0.006
  -0.11275501  0.07972983  0.00000000       0.006
  -0.09396250  0.07308568  0.00000000       0.006
  -0.07517000  0.06644152  0.00000000       0.006
  -0.05637750  0.05979737  0.00000000       0.006
  -0.03758500  0.05315322  0.00000000       0.003
   0.05637750  0.03986491  0.00000000       0.001
   0.07517000  0.03322076  0.00000000       0.006
   0.09396250  0.02657661  0.00000000       0.006
   0.11275501  0.01993246  0.00000000       0.006
   0.13154751  0.01328830  0.00000000       0.006
   0.15034001  0.00664415  0.00000000       0.006
  -0.13154751  0.10630644  0.00000000       0.006
  -0.11275501  0.09966229  0.00000000       0.006
  -0.09396250  0.09301813  0.00000000       0.006
  -0.07517000  0.08637398  0.00000000       0.006
  -0.05637750  0.07972983  0.00000000       0.003
   0.07517000  0.05315322  0.00000000       0.001
   0.09396250  0.04650907  0.00000000       0.006
   0.11275501  0.03986491  0.00000000       0.006
   0.13154751  0.03322076  0.00000000       0.006
   0.15034001  0.02657661  0.00000000       0.006
  -0.13154751  0.12623890  0.00000000       0.006
  -0.11275501  0.11959474  0.00000000       0.006
  -0.09396250  0.11295059  0.00000000       0.006
  -0.07517000  0.10630644  0.00000000       0.003
   0.09396250  0.06644152  0.00000000       0.001
   0.11275501  0.05979737  0.00000000       0.006
   0.13154751  0.05315322  0.00000000       0.006
   0.15034001  0.04650907  0.00000000       0.006
  -0.13154751  0.14617135  0.00000000       0.006
  -0.11275501  0.13952720  0.00000000       0.006
  -0.09396250  0.13288305  0.00000000       0.003
   0.11275501  0.07972983  0.00000000       0.001
   0.13154751  0.07308568  0.00000000       0.006
   0.15034001  0.06644152  0.00000000       0.006
  -0.13154751  0.16610381  0.00000000       0.006
  -0.11275501  0.15945966  0.00000000       0.003
   0.13154751  0.09301813  0.00000000       0.001
   0.15034001  0.08637398  0.00000000       0.006
  -0.13154751  0.18603627  0.00000000       0.003
   0.15034001  0.10630644  0.00000000       0.001
   0.04698125  0.01328830  0.01627478       0.006
   0.06577375  0.00664415  0.01627478       0.012
   0.08456625  0.00000000  0.01627478       0.012
   0.10335876 -0.00664415  0.01627478       0.012
   0.12215126 -0.01328830  0.01627478       0.012
   0.14094376 -0.01993246  0.01627478       0.012
  -0.14094376  0.07972983  0.01627478       0.006
   0.06577375  0.02657661  0.01627478       0.006
   0.08456625  0.01993246  0.01627478       0.012
   0.10335876  0.01328830  0.01627478       0.012
   0.12215126  0.00664415  0.01627478       0.012
   0.14094376  0.00000000  0.01627478       0.012
  -0.14094376  0.09966229  0.01627478       0.012
  -0.12215126  0.09301813  0.01627478       0.012
  -0.10335876  0.08637398  0.01627478       0.012
  -0.08456625  0.07972983  0.01627478       0.012
  -0.06577375  0.07308568  0.01627478       0.012
  -0.04698125  0.06644152  0.01627478       0.006
   0.08456625  0.03986491  0.01627478       0.006
   0.10335876  0.03322076  0.01627478       0.012
   0.12215126  0.02657661  0.01627478       0.012
   0.14094376  0.01993246  0.01627478       0.012
  -0.14094376  0.11959474  0.01627478       0.012
  -0.12215126  0.11295059  0.01627478       0.012
  -0.10335876  0.10630644  0.01627478       0.012
  -0.08456625  0.09966229  0.01627478       0.012
  -0.06577375  0.09301813  0.01627478       0.006
   0.10335876  0.05315322  0.01627478       0.006
   0.12215126  0.04650907  0.01627478       0.012
   0.14094376  0.03986491  0.01627478       0.012
  -0.14094376  0.13952720  0.01627478       0.012
  -0.12215126  0.13288305  0.01627478       0.012
  -0.10335876  0.12623890  0.01627478       0.012
  -0.08456625  0.11959474  0.01627478       0.006
   0.12215126  0.06644152  0.01627478       0.006
   0.14094376  0.05979737  0.01627478       0.012
  -0.14094376  0.15945966  0.01627478       0.012
  -0.12215126  0.15281551  0.01627478       0.012
  -0.10335876  0.14617135  0.01627478       0.006
   0.14094376  0.07972983  0.01627478       0.006
  -0.14094376  0.17939212  0.01627478       0.012
  -0.12215126  0.17274796  0.01627478       0.006
  -0.14094376  0.19932457  0.01627478       0.003
   0.09396250  0.02657661  0.03254957       0.006
   0.11275501  0.01993246  0.03254957       0.012
   0.13154751  0.01328830  0.03254957       0.012
  -0.15034001  0.11295059  0.03254957       0.012
  -0.13154751  0.10630644  0.03254957       0.006
   0.11275501  0.03986491  0.03254957       0.006
   0.13154751  0.03322076  0.03254957       0.012
  -0.15034001  0.13288305  0.03254957       0.012
  -0.13154751  0.12623890  0.03254957       0.012
  -0.11275501  0.11959474  0.03254957       0.012
  -0.09396250  0.11295059  0.03254957       0.012
  -0.07517000  0.10630644  0.03254957       0.006
   0.13154751  0.05315322  0.03254957       0.006
  -0.15034001  0.15281551  0.03254957       0.012
  -0.13154751  0.14617135  0.03254957       0.012
  -0.11275501  0.13952720  0.03254957       0.012
  -0.09396250  0.13288305  0.03254957       0.006
  -0.15034001  0.17274796  0.03254957       0.006
  -0.13154751  0.16610381  0.03254957       0.012
  -0.11275501  0.15945966  0.03254957       0.006
  -0.13154751  0.18603627  0.03254957       0.003
  -0.15973626  0.14617135  0.04882435       0.006
  -0.14094376  0.13952720  0.04882435       0.012
  -0.12215126  0.13288305  0.04882435       0.006
  -0.14094376  0.15945966  0.04882435       0.006
  -0.12215126  0.15281551  0.04882435       0.012
  -0.10335876  0.14617135  0.04882435       0.006
  -0.12215126  0.17274796  0.04882435       0.003
  -0.11275501  0.15945966  0.06509913       0.001

 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.000
   0.06250000  0.00000000  0.00000000       0.002
   0.12500000  0.00000000  0.00000000       0.002
   0.18750000  0.00000000  0.00000000       0.002
   0.25000000  0.00000000  0.00000000       0.002
   0.31250000  0.00000000  0.00000000       0.002
   0.37500000  0.00000000  0.00000000       0.002
   0.43750000  0.00000000  0.00000000       0.002
   0.50000000  0.00000000  0.00000000       0.001
   0.06250000  0.06250000  0.00000000       0.001
   0.12500000  0.06250000  0.00000000       0.006
   0.18750000  0.06250000  0.00000000       0.006
   0.25000000  0.06250000  0.00000000       0.006
   0.31250000  0.06250000  0.00000000       0.006
   0.37500000  0.06250000  0.00000000       0.006
   0.43750000  0.06250000  0.00000000       0.006
   0.50000000  0.06250000  0.00000000       0.006
  -0.43750000  0.06250000  0.00000000       0.006
  -0.37500000  0.06250000  0.00000000       0.006
  -0.31250000  0.06250000  0.00000000       0.006
  -0.25000000  0.06250000  0.00000000       0.006
  -0.18750000  0.06250000  0.00000000       0.006
  -0.12500000  0.06250000  0.00000000       0.006
  -0.06250000  0.06250000  0.00000000       0.003
   0.12500000  0.12500000  0.00000000       0.001
   0.18750000  0.12500000  0.00000000       0.006
   0.25000000  0.12500000  0.00000000       0.006
   0.31250000  0.12500000  0.00000000       0.006
   0.37500000  0.12500000  0.00000000       0.006
   0.43750000  0.12500000  0.00000000       0.006
   0.50000000  0.12500000  0.00000000       0.006
  -0.43750000  0.12500000  0.00000000       0.006
  -0.37500000  0.12500000  0.00000000       0.006
  -0.31250000  0.12500000  0.00000000       0.006
  -0.25000000  0.12500000  0.00000000       0.006
  -0.18750000  0.12500000  0.00000000       0.006
  -0.12500000  0.12500000  0.00000000       0.003
   0.18750000  0.18750000  0.00000000       0.001
   0.25000000  0.18750000  0.00000000       0.006
   0.31250000  0.18750000  0.00000000       0.006
   0.37500000  0.18750000  0.00000000       0.006
   0.43750000  0.18750000  0.00000000       0.006
   0.50000000  0.18750000  0.00000000       0.006
  -0.43750000  0.18750000  0.00000000       0.006
  -0.37500000  0.18750000  0.00000000       0.006
  -0.31250000  0.18750000  0.00000000       0.006
  -0.25000000  0.18750000  0.00000000       0.006
  -0.18750000  0.18750000  0.00000000       0.003
   0.25000000  0.25000000  0.00000000       0.001
   0.31250000  0.25000000  0.00000000       0.006
   0.37500000  0.25000000  0.00000000       0.006
   0.43750000  0.25000000  0.00000000       0.006
   0.50000000  0.25000000  0.00000000       0.006
  -0.43750000  0.25000000  0.00000000       0.006
  -0.37500000  0.25000000  0.00000000       0.006
  -0.31250000  0.25000000  0.00000000       0.006
  -0.25000000  0.25000000  0.00000000       0.003
   0.31250000  0.31250000  0.00000000       0.001
   0.37500000  0.31250000  0.00000000       0.006
   0.43750000  0.31250000  0.00000000       0.006
   0.50000000  0.31250000  0.00000000       0.006
  -0.43750000  0.31250000  0.00000000       0.006
  -0.37500000  0.31250000  0.00000000       0.006
  -0.31250000  0.31250000  0.00000000       0.003
   0.37500000  0.37500000  0.00000000       0.001
   0.43750000  0.37500000  0.00000000       0.006
   0.50000000  0.37500000  0.00000000       0.006
  -0.43750000  0.37500000  0.00000000       0.006
  -0.37500000  0.37500000  0.00000000       0.003
   0.43750000  0.43750000  0.00000000       0.001
   0.50000000  0.43750000  0.00000000       0.006
  -0.43750000  0.43750000  0.00000000       0.003
   0.50000000  0.50000000  0.00000000       0.001
   0.18750000  0.12500000  0.06250000       0.006
   0.25000000  0.12500000  0.06250000       0.012
   0.31250000  0.12500000  0.06250000       0.012
   0.37500000  0.12500000  0.06250000       0.012
   0.43750000  0.12500000  0.06250000       0.012
   0.50000000  0.12500000  0.06250000       0.012
  -0.43750000  0.12500000  0.06250000       0.006
   0.25000000  0.18750000  0.06250000       0.006
   0.31250000  0.18750000  0.06250000       0.012
   0.37500000  0.18750000  0.06250000       0.012
   0.43750000  0.18750000  0.06250000       0.012
   0.50000000  0.18750000  0.06250000       0.012
  -0.43750000  0.18750000  0.06250000       0.012
  -0.37500000  0.18750000  0.06250000       0.012
  -0.31250000  0.18750000  0.06250000       0.012
  -0.25000000  0.18750000  0.06250000       0.012
  -0.18750000  0.18750000  0.06250000       0.012
  -0.12500000  0.18750000  0.06250000       0.006
   0.31250000  0.25000000  0.06250000       0.006
   0.37500000  0.25000000  0.06250000       0.012
   0.43750000  0.25000000  0.06250000       0.012
   0.50000000  0.25000000  0.06250000       0.012
  -0.43750000  0.25000000  0.06250000       0.012
  -0.37500000  0.25000000  0.06250000       0.012
  -0.31250000  0.25000000  0.06250000       0.012
  -0.25000000  0.25000000  0.06250000       0.012
  -0.18750000  0.25000000  0.06250000       0.006
   0.37500000  0.31250000  0.06250000       0.006
   0.43750000  0.31250000  0.06250000       0.012
   0.50000000  0.31250000  0.06250000       0.012
  -0.43750000  0.31250000  0.06250000       0.012
  -0.37500000  0.31250000  0.06250000       0.012
  -0.31250000  0.31250000  0.06250000       0.012
  -0.25000000  0.31250000  0.06250000       0.006
   0.43750000  0.37500000  0.06250000       0.006
   0.50000000  0.37500000  0.06250000       0.012
  -0.43750000  0.37500000  0.06250000       0.012
  -0.37500000  0.37500000  0.06250000       0.012
  -0.31250000  0.37500000  0.06250000       0.006
   0.50000000  0.43750000  0.06250000       0.006
  -0.43750000  0.43750000  0.06250000       0.012
  -0.37500000  0.43750000  0.06250000       0.006
  -0.43750000  0.50000000  0.06250000       0.003
   0.37500000  0.25000000  0.12500000       0.006
   0.43750000  0.25000000  0.12500000       0.012
   0.50000000  0.25000000  0.12500000       0.012
  -0.43750000  0.25000000  0.12500000       0.012
  -0.37500000  0.25000000  0.12500000       0.006
   0.43750000  0.31250000  0.12500000       0.006
   0.50000000  0.31250000  0.12500000       0.012
  -0.43750000  0.31250000  0.12500000       0.012
  -0.37500000  0.31250000  0.12500000       0.012
  -0.31250000  0.31250000  0.12500000       0.012
  -0.25000000  0.31250000  0.12500000       0.012
  -0.18750000  0.31250000  0.12500000       0.006
   0.50000000  0.37500000  0.12500000       0.006
  -0.43750000  0.37500000  0.12500000       0.012
  -0.37500000  0.37500000  0.12500000       0.012
  -0.31250000  0.37500000  0.12500000       0.012
  -0.25000000  0.37500000  0.12500000       0.006
  -0.43750000  0.43750000  0.12500000       0.006
  -0.37500000  0.43750000  0.12500000       0.012
  -0.31250000  0.43750000  0.12500000       0.006
  -0.37500000  0.50000000  0.12500000       0.003
  -0.43750000  0.37500000  0.18750000       0.006
  -0.37500000  0.37500000  0.18750000       0.012
  -0.31250000  0.37500000  0.18750000       0.006
  -0.37500000  0.43750000  0.18750000       0.006
  -0.31250000  0.43750000  0.18750000       0.012
  -0.25000000  0.43750000  0.18750000       0.006
  -0.31250000  0.50000000  0.18750000       0.003
  -0.25000000  0.50000000  0.25000000       0.001

 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.10859823  0.78389733  1.92014847



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     725
 k-point  2 :   0.0625 0.0000 0.0000  plane waves:     725
 k-point  3 :   0.1250 0.0000 0.0000  plane waves:     724
 k-point  4 :   0.1875 0.0000 0.0000  plane waves:     718
 k-point  5 :   0.2500 0.0000 0.0000  plane waves:     733
 k-point  6 :   0.3125 0.0000 0.0000  plane waves:     748
 k-point  7 :   0.3750 0.0000 0.0000  plane waves:     745
 k-point  8 :   0.4375 0.0000 0.0000  plane waves:     736
 k-point  9 :   0.5000 0.0000 0.0000  plane waves:     718
 k-point 10 :   0.0625 0.0625 0.0000  plane waves:     729
 k-point 11 :   0.1250 0.0625 0.0000  plane waves:     727
 k-point 12 :   0.1875 0.0625 0.0000  plane waves:     722
 k-point 13 :   0.2500 0.0625 0.0000  plane waves:     733
 k-point 14 :   0.3125 0.0625 0.0000  plane waves:     731
 k-point 15 :   0.3750 0.0625 0.0000  plane waves:     734
 k-point 16 :   0.4375 0.0625 0.0000  plane waves:     735
 k-point 17 :   0.5000 0.0625 0.0000  plane waves:     732
 k-point 18 :  -0.4375 0.0625 0.0000  plane waves:     731
 k-point 19 :  -0.3750 0.0625 0.0000  plane waves:     738
 k-point 20 :  -0.3125 0.0625 0.0000  plane waves:     739
 k-point 21 :  -0.2500 0.0625 0.0000  plane waves:     732
 k-point 22 :  -0.1875 0.0625 0.0000  plane waves:     729
 k-point 23 :  -0.1250 0.0625 0.0000  plane waves:     724
 k-point 24 :  -0.0625 0.0625 0.0000  plane waves:     729
 k-point 25 :   0.1250 0.1250 0.0000  plane waves:     717
 k-point 26 :   0.1875 0.1250 0.0000  plane waves:     717
 k-point 27 :   0.2500 0.1250 0.0000  plane waves:     726
 k-point 28 :   0.3125 0.1250 0.0000  plane waves:     725
 k-point 29 :   0.3750 0.1250 0.0000  plane waves:     736
 k-point 30 :   0.4375 0.1250 0.0000  plane waves:     726
 k-point 31 :   0.5000 0.1250 0.0000  plane waves:     732
 k-point 32 :  -0.4375 0.1250 0.0000  plane waves:     730
 k-point 33 :  -0.3750 0.1250 0.0000  plane waves:     730
 k-point 34 :  -0.3125 0.1250 0.0000  plane waves:     735
 k-point 35 :  -0.2500 0.1250 0.0000  plane waves:     733
 k-point 36 :  -0.1875 0.1250 0.0000  plane waves:     732
 k-point 37 :  -0.1250 0.1250 0.0000  plane waves:     737
 k-point 38 :   0.1875 0.1875 0.0000  plane waves:     725
 k-point 39 :   0.2500 0.1875 0.0000  plane waves:     725
 k-point 40 :   0.3125 0.1875 0.0000  plane waves:     729
 k-point 41 :   0.3750 0.1875 0.0000  plane waves:     726
 k-point 42 :   0.4375 0.1875 0.0000  plane waves:     724
 k-point 43 :   0.5000 0.1875 0.0000  plane waves:     728
 k-point 44 :  -0.4375 0.1875 0.0000  plane waves:     726
 k-point 45 :  -0.3750 0.1875 0.0000  plane waves:     727
 k-point 46 :  -0.3125 0.1875 0.0000  plane waves:     729
 k-point 47 :  -0.2500 0.1875 0.0000  plane waves:     734
 k-point 48 :  -0.1875 0.1875 0.0000  plane waves:     732
 k-point 49 :   0.2500 0.2500 0.0000  plane waves:     729
 k-point 50 :   0.3125 0.2500 0.0000  plane waves:     722
 k-point 51 :   0.3750 0.2500 0.0000  plane waves:     728
 k-point 52 :   0.4375 0.2500 0.0000  plane waves:     726
 k-point 53 :   0.5000 0.2500 0.0000  plane waves:     724
 k-point 54 :  -0.4375 0.2500 0.0000  plane waves:     720
 k-point 55 :  -0.3750 0.2500 0.0000  plane waves:     722
 k-point 56 :  -0.3125 0.2500 0.0000  plane waves:     726
 k-point 57 :  -0.2500 0.2500 0.0000  plane waves:     716
 k-point 58 :   0.3125 0.3125 0.0000  plane waves:     721
 k-point 59 :   0.3750 0.3125 0.0000  plane waves:     724
 k-point 60 :   0.4375 0.3125 0.0000  plane waves:     726
 k-point 61 :   0.5000 0.3125 0.0000  plane waves:     727
 k-point 62 :  -0.4375 0.3125 0.0000  plane waves:     724
 k-point 63 :  -0.3750 0.3125 0.0000  plane waves:     721
 k-point 64 :  -0.3125 0.3125 0.0000  plane waves:     722
 k-point 65 :   0.3750 0.3750 0.0000  plane waves:     725
 k-point 66 :   0.4375 0.3750 0.0000  plane waves:     728
 k-point 67 :   0.5000 0.3750 0.0000  plane waves:     730
 k-point 68 :  -0.4375 0.3750 0.0000  plane waves:     725
 k-point 69 :  -0.3750 0.3750 0.0000  plane waves:     724
 k-point 70 :   0.4375 0.4375 0.0000  plane waves:     732
 k-point 71 :   0.5000 0.4375 0.0000  plane waves:     730
 k-point 72 :  -0.4375 0.4375 0.0000  plane waves:     726
 k-point 73 :   0.5000 0.5000 0.0000  plane waves:     740
 k-point 74 :   0.1875 0.1250 0.0625  plane waves:     722
 k-point 75 :   0.2500 0.1250 0.0625  plane waves:     729
 k-point 76 :   0.3125 0.1250 0.0625  plane waves:     732
 k-point 77 :   0.3750 0.1250 0.0625  plane waves:     731
 k-point 78 :   0.4375 0.1250 0.0625  plane waves:     729
 k-point 79 :   0.5000 0.1250 0.0625  plane waves:     733
 k-point 80 :  -0.4375 0.1250 0.0625  plane waves:     734
 k-point 81 :   0.2500 0.1875 0.0625  plane waves:     720
 k-point 82 :   0.3125 0.1875 0.0625  plane waves:     725
 k-point 83 :   0.3750 0.1875 0.0625  plane waves:     728
 k-point 84 :   0.4375 0.1875 0.0625  plane waves:     726
 k-point 85 :   0.5000 0.1875 0.0625  plane waves:     726
 k-point 86 :  -0.4375 0.1875 0.0625  plane waves:     727
 k-point 87 :  -0.3750 0.1875 0.0625  plane waves:     727
 k-point 88 :  -0.3125 0.1875 0.0625  plane waves:     729
 k-point 89 :  -0.2500 0.1875 0.0625  plane waves:     736
 k-point 90 :  -0.1875 0.1875 0.0625  plane waves:     733
 k-point 91 :  -0.1250 0.1875 0.0625  plane waves:     729
 k-point 92 :   0.3125 0.2500 0.0625  plane waves:     726
 k-point 93 :   0.3750 0.2500 0.0625  plane waves:     728
 k-point 94 :   0.4375 0.2500 0.0625  plane waves:     725
 k-point 95 :   0.5000 0.2500 0.0625  plane waves:     728
 k-point 96 :  -0.4375 0.2500 0.0625  plane waves:     724
 k-point 97 :  -0.3750 0.2500 0.0625  plane waves:     723
 k-point 98 :  -0.3125 0.2500 0.0625  plane waves:     720
 k-point 99 :  -0.2500 0.2500 0.0625  plane waves:     728
 k-point ** :  -0.1875 0.2500 0.0625  plane waves:     730
 k-point ** :   0.3750 0.3125 0.0625  plane waves:     729
 k-point ** :   0.4375 0.3125 0.0625  plane waves:     726
 k-point ** :   0.5000 0.3125 0.0625  plane waves:     727
 k-point ** :  -0.4375 0.3125 0.0625  plane waves:     724
 k-point ** :  -0.3750 0.3125 0.0625  plane waves:     717
 k-point ** :  -0.3125 0.3125 0.0625  plane waves:     723
 k-point ** :  -0.2500 0.3125 0.0625  plane waves:     726
 k-point ** :   0.4375 0.3750 0.0625  plane waves:     729
 k-point ** :   0.5000 0.3750 0.0625  plane waves:     732
 k-point ** :  -0.4375 0.3750 0.0625  plane waves:     731
 k-point ** :  -0.3750 0.3750 0.0625  plane waves:     725
 k-point ** :  -0.3125 0.3750 0.0625  plane waves:     721
 k-point ** :   0.5000 0.4375 0.0625  plane waves:     728
 k-point ** :  -0.4375 0.4375 0.0625  plane waves:     729
 k-point ** :  -0.3750 0.4375 0.0625  plane waves:     731
 k-point ** :  -0.4375 0.5000 0.0625  plane waves:     724
 k-point ** :   0.3750 0.2500 0.1250  plane waves:     733
 k-point ** :   0.4375 0.2500 0.1250  plane waves:     730
 k-point ** :   0.5000 0.2500 0.1250  plane waves:     729
 k-point ** :  -0.4375 0.2500 0.1250  plane waves:     724
 k-point ** :  -0.3750 0.2500 0.1250  plane waves:     722
 k-point ** :   0.4375 0.3125 0.1250  plane waves:     726
 k-point ** :   0.5000 0.3125 0.1250  plane waves:     729
 k-point ** :  -0.4375 0.3125 0.1250  plane waves:     729
 k-point ** :  -0.3750 0.3125 0.1250  plane waves:     727
 k-point ** :  -0.3125 0.3125 0.1250  plane waves:     724
 k-point ** :  -0.2500 0.3125 0.1250  plane waves:     728
 k-point ** :  -0.1875 0.3125 0.1250  plane waves:     728
 k-point ** :   0.5000 0.3750 0.1250  plane waves:     728
 k-point ** :  -0.4375 0.3750 0.1250  plane waves:     729
 k-point ** :  -0.3750 0.3750 0.1250  plane waves:     723
 k-point ** :  -0.3125 0.3750 0.1250  plane waves:     723
 k-point ** :  -0.2500 0.3750 0.1250  plane waves:     726
 k-point ** :  -0.4375 0.4375 0.1250  plane waves:     728
 k-point ** :  -0.3750 0.4375 0.1250  plane waves:     728
 k-point ** :  -0.3125 0.4375 0.1250  plane waves:     722
 k-point ** :  -0.3750 0.5000 0.1250  plane waves:     730
 k-point ** :  -0.4375 0.3750 0.1875  plane waves:     729
 k-point ** :  -0.3750 0.3750 0.1875  plane waves:     726
 k-point ** :  -0.3125 0.3750 0.1875  plane waves:     728
 k-point ** :  -0.3750 0.4375 0.1875  plane waves:     731
 k-point ** :  -0.3125 0.4375 0.1875  plane waves:     725
 k-point ** :  -0.2500 0.4375 0.1875  plane waves:     725
 k-point ** :  -0.3125 0.5000 0.1875  plane waves:     726
 k-point ** :  -0.2500 0.5000 0.2500  plane waves:     724

 maximum and minimum number of plane-waves per node :       748      716

 maximum number of plane-waves:       748
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6


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


 total amount of memory used by VASP MPI-rank0    41616. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7002. kBytes
   fftplans  :        858. kBytes
   grid      :       1969. kBytes
   one-center:          6. kBytes
   wavefun   :       1781. kBytes

     INWAV:  cpu time    0.0000: real time    0.0003
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         2245 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.518
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0005: real time    0.0005


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


    POTLOK:  cpu time    0.0174: real time    0.0177
    SETDIJ:  cpu time    0.0228: real time    0.0230
     EDDAV:  cpu time    0.3685: real time    0.3715
       DOS:  cpu time    0.0014: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.4102: real time    0.4137

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.4382660E+01  (-0.2834229E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52143987
  -Hartree energ DENC   =       -11.00937463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60403952
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00079485
  eigenvalues    EBANDS =        17.83796379
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.38266034 eV

  energy without entropy =        4.38345519  energy(sigma->0) =        4.38305777


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




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


     EDDAV:  cpu time    0.5395: real time    0.5444
       DOS:  cpu time    0.0002: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.5397: real time    0.5446

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.1522296E+02  (-0.1459571E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52143987
  -Hartree energ DENC   =       -11.00937463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60403952
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.61420672
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84030188 eV

  energy without entropy =      -10.84030188  energy(sigma->0) =      -10.84030188


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




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


     EDDAV:  cpu time    0.4054: real time    0.4093
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4057: real time    0.4096

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1834870E+00  (-0.1834870E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52143987
  -Hartree energ DENC   =       -11.00937463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60403952
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.43071969
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.02378891 eV

  energy without entropy =      -11.02378891  energy(sigma->0) =      -11.02378891


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




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


     EDDAV:  cpu time    0.5605: real time    0.5658
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5609: real time    0.5663

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) :-0.8003843E-03  (-0.8003847E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52143987
  -Hartree energ DENC   =       -11.00937463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60403952
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.42991931
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.02458930 eV

  energy without entropy =      -11.02458930  energy(sigma->0) =      -11.02458930


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




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


     EDDAV:  cpu time    0.4295: real time    0.4333
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0343: real time    0.0346
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4647: real time    0.4689

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.5914783E-06  (-0.5914784E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4708393 magnetization 

 Broyden mixing:
  rms(total) = 0.48728E+00    rms(broyden)= 0.48728E+00
  rms(prec ) = 0.95304E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52143987
  -Hartree energ DENC   =       -11.00937463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.60403952
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.42991871
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.02458989 eV

  energy without entropy =      -11.02458989  energy(sigma->0) =      -11.02458989


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




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


    POTLOK:  cpu time    0.0100: real time    0.0103
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    0.4076: real time    0.4114
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0295: real time    0.0298
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4723: real time    0.4770

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.1244863E+00  (-0.8250801E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4649748 magnetization 

 Broyden mixing:
  rms(total) = 0.29825E+00    rms(broyden)= 0.29825E+00
  rms(prec ) = 0.56627E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5677
  2.5677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52143987
  -Hartree energ DENC   =       -12.50596062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.36729764
  PAW double counting   =       379.24244354     -344.16646590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.92483510
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90010364 eV

  energy without entropy =      -10.90010364  energy(sigma->0) =      -10.90010364


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




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


    POTLOK:  cpu time    0.0111: real time    0.0115
    SETDIJ:  cpu time    0.0231: real time    0.0233
     EDDAV:  cpu time    0.4430: real time    0.4474
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0292: real time    0.0294
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.5072: real time    0.5124

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.5666931E-01  (-0.1556296E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4578577 magnetization 

 Broyden mixing:
  rms(total) = 0.19077E-01    rms(broyden)= 0.19077E-01
  rms(prec ) = 0.41853E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0683
  1.7572  2.3795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52143987
  -Hartree energ DENC   =       -14.94510307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97303731
  PAW double counting   =       864.44100846     -829.50808313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.16943884
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84343433 eV

  energy without entropy =      -10.84343433  energy(sigma->0) =      -10.84343433


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




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


    POTLOK:  cpu time    0.0103: real time    0.0106
    SETDIJ:  cpu time    0.0232: real time    0.0234
     EDDAV:  cpu time    0.3941: real time    0.3976
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0284: real time    0.0287
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4566: real time    0.4609

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.1056983E-02  (-0.3932551E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4588315 magnetization 

 Broyden mixing:
  rms(total) = 0.74391E-02    rms(broyden)= 0.74390E-02
  rms(prec ) = 0.13231E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2656
  2.8698  1.9636  1.9636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52143987
  -Hartree energ DENC   =       -14.87240217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97290572
  PAW double counting   =       875.47939514     -840.51950854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.06858809
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84449131 eV

  energy without entropy =      -10.84449131  energy(sigma->0) =      -10.84449131


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




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


    POTLOK:  cpu time    0.0122: real time    0.0125
    SETDIJ:  cpu time    0.0236: real time    0.0238
     EDDAV:  cpu time    0.4701: real time    0.4739
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0281: real time    0.0283
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.5346: real time    0.5392

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) :-0.1925058E-03  (-0.1895223E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4589475 magnetization 

 Broyden mixing:
  rms(total) = 0.57174E-02    rms(broyden)= 0.57174E-02
  rms(prec ) = 0.65915E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0969
  0.9269  2.5347  2.4631  2.4631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52143987
  -Hartree energ DENC   =       -14.91545775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96440094
  PAW double counting   =       877.99508194     -843.03285602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.10060706
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84468382 eV

  energy without entropy =      -10.84468382  energy(sigma->0) =      -10.84468382


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




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


    POTLOK:  cpu time    0.0131: real time    0.0135
    SETDIJ:  cpu time    0.0230: real time    0.0232
     EDDAV:  cpu time    0.4058: real time    0.4092
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0293: real time    0.0296
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4720: real time    0.4763

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.2532317E-04  (-0.2967413E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4589282 magnetization 

 Broyden mixing:
  rms(total) = 0.92450E-03    rms(broyden)= 0.92450E-03
  rms(prec ) = 0.10244E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9109
  2.9008  2.4316  2.0701  1.0760  1.0760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52143987
  -Hartree energ DENC   =       -14.92274201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96413091
  PAW double counting   =       866.41990634     -831.45749640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.10741195
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84470914 eV

  energy without entropy =      -10.84470914  energy(sigma->0) =      -10.84470914


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




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


    POTLOK:  cpu time    0.0131: real time    0.0135
    SETDIJ:  cpu time    0.0233: real time    0.0235
     EDDAV:  cpu time    0.4768: real time    0.4809
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5133: real time    0.5180

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.2594350E-06  (-0.5907591E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4589282 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36228930
  Ewald energy   TEWEN  =      -228.52143987
  -Hartree energ DENC   =       -14.92148505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96416552
  PAW double counting   =       867.79685226     -832.83398322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.10573076
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84470888 eV

  energy without entropy =      -10.84470888  energy(sigma->0) =      -10.84470888


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.2509       2 -83.2509



 E-fermi :   6.0387     XC(G=0):  -9.4089     alpha+bet :-11.9779


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1325      2.00000
      2       5.8238      2.00000
      3       5.8238      2.00000
      4       5.8238      2.00000
      5       8.3899      0.00000
      6       8.3899      0.00000
      7       8.3899      0.00000
      8       9.1954      0.00000

 k-point     2 :       0.0625    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0812      2.00000
      2       5.2943      2.00000
      3       5.7395      2.00000
      4       5.7395      2.00000
      5       8.4534      0.00000
      6       8.5139      0.00000
      7       8.5139      0.00000
      8       9.5738      0.00000

 k-point     3 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9283      2.00000
      2       4.2272      2.00000
      3       5.5354      2.00000
      4       5.5354      2.00000
      5       8.3290      0.00000
      6       8.8140      0.00000
      7       8.8140      0.00000
      8      10.5393      0.00000

 k-point     4 :       0.1875    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.6768      2.00000
      2       3.0527      2.00000
      3       5.2934      2.00000
      4       5.2934      2.00000
      5       8.0964      0.00000
      6       9.1367      0.00000
      7       9.1367      0.00000
      8      11.6557      0.00000

 k-point     5 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.3329      2.00000
      2       1.9002      2.00000
      3       5.0655      2.00000
      4       5.0655      2.00000
      5       7.8555      0.00000
      6       9.3318      0.00000
      7       9.3318      0.00000
      8      12.7461      0.00000

 k-point     6 :       0.3125    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9100      2.00000
      2       0.8261      2.00000
      3       4.8770      2.00000
      4       4.8770      2.00000
      5       7.6478      0.00000
      6       9.3522      0.00000
      7       9.3522      0.00000
      8      13.5751      0.00000

 k-point     7 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4393      2.00000
      2      -0.1190      2.00000
      3       4.7389      2.00000
      4       4.7389      2.00000
      5       7.4920      0.00000
      6       9.2765      0.00000
      7       9.2765      0.00000
      8      13.7083      0.00000

 k-point     8 :       0.4375    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0035      2.00000
      2      -0.8427      2.00000
      3       4.6552      2.00000
      4       4.6552      2.00000
      5       7.3962      0.00000
      6       9.1969      0.00000
      7       9.1969      0.00000
      8      13.6018      0.00000

 k-point     9 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8016      2.00000
      2      -1.1410      2.00000
      3       4.6272      2.00000
      4       4.6272      2.00000
      5       7.3641      0.00000
      6       9.1656      0.00000
      7       9.1656      0.00000
      8      13.5534      0.00000

 k-point    10 :       0.0625    0.0625    0.0000
  band No.  band energies     occupation 
      1      -6.0641      2.00000
      2       5.4043      2.00000
      3       5.5615      2.00000
      4       5.5615      2.00000
      5       8.2287      0.00000
      6       8.7363      0.00000
      7       8.7363      0.00000
      8       9.5955      0.00000

 k-point    11 :       0.1250    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.9449      2.00000
      2       4.5455      2.00000
      3       5.3056      2.00000
      4       5.4730      2.00000
      5       8.2254      0.00000
      6       8.8423      0.00000
      7       9.1029      0.00000
      8      10.2821      0.00000

 k-point    12 :       0.1875    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.7259      2.00000
      2       3.4235      2.00000
      3       5.0446      2.00000
      4       5.2796      2.00000
      5       8.3215      0.00000
      6       8.8323      0.00000
      7       9.4768      0.00000
      8      11.1282      0.00000

 k-point    13 :       0.2500    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.4120      2.00000
      2       2.2771      2.00000
      3       4.8194      2.00000
      4       5.0274      2.00000
      5       8.2128      0.00000
      6       9.0007      0.00000
      7       9.7152      0.00000
      8      11.6051      0.00000

 k-point    14 :       0.3125    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.0134      2.00000
      2       1.1840      2.00000
      3       4.6494      2.00000
      4       4.7774      2.00000
      5       8.0288      0.00000
      6       9.1142      0.00000
      7       9.7482      0.00000
      8      12.0716      0.00000

 k-point    15 :       0.3750    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.5533      2.00000
      2       0.1960      2.00000
      3       4.5427      2.00000
      4       4.5593      2.00000
      5       7.8676      0.00000
      6       9.1111      0.00000
      7       9.6382      0.00000
      8      12.7774      0.00000

 k-point    16 :       0.4375    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.0905      2.00000
      2      -0.6136      2.00000
      3       4.3872      2.00000
      4       4.5013      2.00000
      5       7.7559      0.00000
      6       9.0820      0.00000
      7       9.4890      0.00000
      8      13.4874      0.00000

 k-point    17 :       0.5000    0.0625    0.0000
  band No.  band energies     occupation 
      1      -3.7808      2.00000
      2      -1.0821      2.00000
      3       4.2692      2.00000
      4       4.5239      2.00000
      5       7.7033      0.00000
      6       9.0942      0.00000
      7       9.3681      0.00000
      8      13.7226      0.00000

 k-point    18 :      -0.4375    0.0625    0.0000
  band No.  band energies     occupation 
      1      -3.8517      2.00000
      2      -0.9791      2.00000
      3       4.2109      2.00000
      4       4.6071      2.00000
      5       7.7129      0.00000
      6       9.1717      0.00000
      7       9.3037      0.00000
      8      13.7556      0.00000

 k-point    19 :      -0.3750    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.2389      2.00000
      2      -0.3695      2.00000
      3       4.2167      2.00000
      4       4.7455      2.00000
      5       7.7846      0.00000
      6       9.2937      0.00000
      7       9.3071      0.00000
      8      13.6703      0.00000

 k-point    20 :      -0.3125    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.7116      2.00000
      2       0.5115      2.00000
      3       4.2898      2.00000
      4       4.9321      2.00000
      5       7.9156      0.00000
      6       9.3014      0.00000
      7       9.4594      0.00000
      8      13.1719      0.00000

 k-point    21 :      -0.2500    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.1551      2.00000
      2       1.5398      2.00000
      3       4.4320      2.00000
      4       5.1564      2.00000
      5       8.0987      0.00000
      6       9.2475      0.00000
      7       9.5371      0.00000
      8      12.4680      0.00000

 k-point    22 :      -0.1875    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.5270      2.00000
      2       2.6531      2.00000
      3       4.6425      2.00000
      4       5.3990      2.00000
      5       8.3180      0.00000
      6       9.0531      0.00000
      7       9.4137      0.00000
      8      11.7927      0.00000

 k-point    23 :      -0.1250    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.8100      2.00000
      2       3.7866      2.00000
      3       4.9212      2.00000
      4       5.6226      2.00000
      5       8.5367      0.00000
      6       8.7599      0.00000
      7       9.0668      0.00000
      8      10.9972      0.00000

 k-point    24 :      -0.0625    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.9960      2.00000
      2       4.7785      2.00000
      3       5.2984      2.00000
      4       5.7605      2.00000
      5       8.5303      0.00000
      6       8.6350      0.00000
      7       8.6846      0.00000
      8      10.1201      0.00000

 k-point    25 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8596      2.00000
      2       4.4918      2.00000
      3       5.0185      2.00000
      4       5.0185      2.00000
      5       7.8382      0.00000
      6       9.5293      0.00000
      7       9.5293      0.00000
      8      10.2262      0.00000

 k-point    26 :       0.1875    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6736      2.00000
      2       3.6553      2.00000
      3       4.7403      2.00000
      4       4.8323      2.00000
      5       7.7970      0.00000
      6       9.6213      0.00000
      7       9.9724      0.00000
      8      10.5171      0.00000

 k-point    27 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3909      2.00000
      2       2.6027      2.00000
      3       4.5074      2.00000
      4       4.5834      2.00000
      5       7.9739      0.00000
      6       9.5353      0.00000
      7      10.2934      0.00000
      8      10.5756      0.00000

 k-point    28 :       0.3125    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0194      2.00000
      2       1.5401      2.00000
      3       4.2832      2.00000
      4       4.3378      2.00000
      5       8.0893      0.00000
      6       9.5214      0.00000
      7      10.3885      0.00000
      8      10.7254      0.00000

 k-point    29 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5761      2.00000
      2       0.5430      2.00000
      3       3.9923      2.00000
      4       4.2396      2.00000
      5       8.0730      0.00000
      6       9.4678      0.00000
      7      10.2895      0.00000
      8      11.2923      0.00000

 k-point    30 :       0.4375    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1031      2.00000
      2      -0.3195      2.00000
      3       3.7416      2.00000
      4       4.2155      2.00000
      5       8.0272      0.00000
      6       9.3856      0.00000
      7      10.1072      0.00000
      8      12.1764      0.00000

 k-point    31 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7150      2.00000
      2      -0.9198      2.00000
      3       3.5470      2.00000
      4       4.2641      2.00000
      5       8.0199      0.00000
      6       9.3402      0.00000
      7       9.9256      0.00000
      8      13.1954      0.00000

 k-point    32 :      -0.4375    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.6460      2.00000
      2      -1.0176      2.00000
      3       3.4189      2.00000
      4       4.3815      2.00000
      5       8.0734      0.00000
      6       9.3597      0.00000
      7       9.7854      0.00000
      8      14.0379      0.00000

 k-point    33 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9594      2.00000
      2      -0.5493      2.00000
      3       3.3654      2.00000
      4       4.5603      2.00000
      5       8.1867      0.00000
      6       9.4484      0.00000
      7       9.6940      0.00000
      8      13.7424      0.00000

 k-point    34 :      -0.3125    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.4231      2.00000
      2       0.2473      2.00000
      3       3.3942      2.00000
      4       4.7895      2.00000
      5       8.3494      0.00000
      6       9.5835      0.00000
      7       9.6240      0.00000
      8      12.9144      0.00000

 k-point    35 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8824      2.00000
      2       1.2020      2.00000
      3       3.5161      2.00000
      4       5.0514      2.00000
      5       8.5457      0.00000
      6       9.5034      0.00000
      7       9.6812      0.00000
      8      12.1248      0.00000

 k-point    36 :      -0.1875    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.2796      2.00000
      2       2.2155      2.00000
      3       3.7563      2.00000
      4       5.3160      2.00000
      5       8.7502      0.00000
      6       9.2583      0.00000
      7       9.5587      0.00000
      8      11.6208      0.00000

 k-point    37 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5922      2.00000
      2       3.1426      2.00000
      3       4.1977      2.00000
      4       5.5317      2.00000
      5       8.8699      0.00000
      6       8.9507      0.00000
      7       9.1841      0.00000
      8      11.3767      0.00000

 k-point    38 :       0.1875    0.1875    0.0000
  band No.  band energies     occupation 
      1      -5.5207      2.00000
      2       3.4239      2.00000
      3       4.4464      2.00000
      4       4.4464      2.00000
      5       7.3779      0.00000
      6       9.8885      0.00000
      7      10.5107      0.00000
      8      10.5107      0.00000

 k-point    39 :       0.2500    0.1875    0.0000
  band No.  band energies     occupation 
      1      -5.2698      2.00000
      2       2.6819      2.00000
      3       4.1710      2.00000
      4       4.1997      2.00000
      5       7.3515      0.00000
      6       9.5321      0.00000
      7      10.7928      0.00000
      8      10.9573      0.00000

 k-point    40 :       0.3125    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.9272      2.00000
      2       1.7668      2.00000
      3       3.8172      2.00000
      4       4.0192      2.00000
      5       7.5494      0.00000
      6       9.4782      0.00000
      7      10.7348      0.00000
      8      11.1720      0.00000

 k-point    41 :       0.3750    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.5055      2.00000
      2       0.8344      2.00000
      3       3.4402      2.00000
      4       3.9140      2.00000
      5       7.6748      0.00000
      6       9.8941      0.00000
      7      10.5797      0.00000
      8      11.1344      0.00000

 k-point    42 :       0.4375    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.0346      2.00000
      2      -0.0266      2.00000
      3       3.0988      2.00000
      4       3.8877      2.00000
      5       7.7034      0.00000
      6      10.4222      0.00000
      7      10.7117      0.00000
      8      10.9558      0.00000

 k-point    43 :       0.5000    0.1875    0.0000
  band No.  band energies     occupation 
      1      -3.5960      2.00000
      2      -0.7054      2.00000
      3       2.8210      2.00000
      4       3.9402      2.00000
      5       7.7448      0.00000
      6      10.3041      0.00000
      7      10.7431      0.00000
      8      11.7594      0.00000

 k-point    44 :      -0.4375    0.1875    0.0000
  band No.  band energies     occupation 
      1      -3.3962      2.00000
      2      -0.9818      2.00000
      3       2.6221      2.00000
      4       4.0679      2.00000
      5       7.8526      0.00000
      6      10.2361      0.00000
      7      10.5515      0.00000
      8      12.9401      0.00000

 k-point    45 :      -0.3750    0.1875    0.0000
  band No.  band energies     occupation 
      1      -3.6115      2.00000
      2      -0.6771      2.00000
      3       2.5145      2.00000
      4       4.2639      2.00000
      5       8.0365      0.00000
      6      10.2231      0.00000
      7      10.3956      0.00000
      8      13.7606      0.00000

 k-point    46 :      -0.3125    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.0533      2.00000
      2       0.0090      2.00000
      3       2.5150      2.00000
      4       4.5160      2.00000
      5       8.2840      0.00000
      6      10.2471      0.00000
      7      10.2506      0.00000
      8      12.7569      0.00000

 k-point    47 :      -0.2500    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.5221      2.00000
      2       0.8384      2.00000
      3       2.6599      2.00000
      4       4.8035      2.00000
      5       8.5613      0.00000
      6      10.0201      0.00000
      7      10.2363      0.00000
      8      11.9061      0.00000

 k-point    48 :      -0.1875    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.9404      2.00000
      2       1.6283      2.00000
      3       3.0409      2.00000
      4       5.0904      2.00000
      5       8.7923      0.00000
      6       9.6481      0.00000
      7       9.9534      0.00000
      8      11.5249      0.00000

 k-point    49 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0506      2.00000
      2       2.3098      2.00000
      3       3.9367      2.00000
      4       3.9367      2.00000
      5       6.9563      0.00000
      6       8.9586      0.00000
      7      11.5819      0.00000
      8      11.5819      0.00000

 k-point    50 :       0.3125    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.7377      2.00000
      2       1.6482      2.00000
      3       3.6160      2.00000
      4       3.7395      2.00000
      5       6.9724      0.00000
      6       8.6318      0.00000
      7      11.8642      0.00000
      8      11.9970      0.00000

 k-point    51 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3407      2.00000
      2       0.8867      2.00000
      3       3.1566      2.00000
      4       3.6188      2.00000
      5       7.1766      0.00000
      6       8.7200      0.00000
      7      11.8230      0.00000
      8      12.0937      0.00000

 k-point    52 :       0.4375    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8808      2.00000
      2       0.1203      2.00000
      3       2.6896      2.00000
      4       3.5794      2.00000
      5       7.2809      0.00000
      6       9.3281      0.00000
      7      11.6917      0.00000
      8      11.9620      0.00000

 k-point    53 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4149      2.00000
      2      -0.5547      2.00000
      3       2.2935      2.00000
      4       3.6220      2.00000
      5       7.3457      0.00000
      6      10.2725      0.00000
      7      11.5713      0.00000
      8      11.7441      0.00000

 k-point    54 :      -0.4375    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.1078      2.00000
      2      -0.9509      2.00000
      3       2.0014      2.00000
      4       3.7443      2.00000
      5       7.4667      0.00000
      6      11.1950      0.00000
      7      11.5192      0.00000
      8      11.6947      0.00000

 k-point    55 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2107      2.00000
      2      -0.8130      2.00000
      3       1.8352      2.00000
      4       3.9402      2.00000
      5       7.6702      0.00000
      6      11.2889      0.00000
      7      11.3056      0.00000
      8      12.7854      0.00000

 k-point    56 :      -0.3125    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6185      2.00000
      2      -0.2722      2.00000
      3       1.8323      2.00000
      4       4.1983      2.00000
      5       7.9503      0.00000
      6      11.0511      0.00000
      7      11.2388      0.00000
      8      12.6907      0.00000

 k-point    57 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0890      2.00000
      2       0.3474      2.00000
      3       2.0753      2.00000
      4       4.4983      2.00000
      5       8.2760      0.00000
      6      10.6161      0.00000
      7      10.9561      0.00000
      8      11.9745      0.00000

 k-point    58 :       0.3125    0.3125    0.0000
  band No.  band energies     occupation 
      1      -4.4542      2.00000
      2       1.1879      2.00000
      3       3.5232      2.00000
      4       3.5232      2.00000
      5       6.6328      0.00000
      6       8.0754      0.00000
      7      12.7055      0.00000
      8      12.7055      0.00000

 k-point    59 :       0.3750    0.3125    0.0000
  band No.  band energies     occupation 
      1      -4.0834      2.00000
      2       0.5857      2.00000
      3       3.1968      2.00000
      4       3.3828      2.00000
      5       6.7028      0.00000
      6       7.8540      0.00000
      7      13.0087      0.00000
      8      13.0722      0.00000

 k-point    60 :       0.4375    0.3125    0.0000
  band No.  band energies     occupation 
      1      -3.6406      2.00000
      2      -0.0465      2.00000
      3       2.6762      2.00000
      4       3.3243      2.00000
      5       6.8944      0.00000
      6       8.1429      0.00000
      7      12.9859      0.00000
      8      13.0667      0.00000

 k-point    61 :       0.5000    0.3125    0.0000
  band No.  band energies     occupation 
      1      -3.1644      2.00000
      2      -0.6420      2.00000
      3       2.1492      2.00000
      4       3.3498      2.00000
      5       6.9893      0.00000
      6       8.9513      0.00000
      7      12.8663      0.00000
      8      12.8771      0.00000

 k-point    62 :      -0.4375    0.3125    0.0000
  band No.  band energies     occupation 
      1      -2.7803      2.00000
      2      -1.0719      2.00000
      3       1.7292      2.00000
      4       3.4576      2.00000
      5       7.1105      0.00000
      6      10.0324      0.00000
      7      12.6300      0.00000
      8      12.7436      0.00000

 k-point    63 :      -0.3750    0.3125    0.0000
  band No.  band energies     occupation 
      1      -2.7826      2.00000
      2      -1.0573      2.00000
      3       1.4831      2.00000
      4       3.6431      2.00000
      5       7.3140      0.00000
      6      11.2344      0.00000
      7      12.3369      0.00000
      8      12.6659      0.00000

 k-point    64 :      -0.3125    0.3125    0.0000
  band No.  band energies     occupation 
      1      -3.1568      2.00000
      2      -0.6667      2.00000
      3       1.4863      2.00000
      4       3.8961      2.00000
      5       7.6021      0.00000
      6      11.8418      0.00000
      7      12.0178      0.00000
      8      12.8904      0.00000

 k-point    65 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.7383      2.00000
      2       0.0824      2.00000
      3       3.2208      2.00000
      4       3.2208      2.00000
      5       6.4410      0.00000
      6       7.3653      0.00000
      7      13.8656      0.00000
      8      13.8656      0.00000

 k-point    66 :       0.4375    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.3156      2.00000
      2      -0.4710      2.00000
      3       2.9176      2.00000
      4       3.1405      2.00000
      5       6.5658      0.00000
      6       7.2730      0.00000
      7      14.1792      0.00000
      8      14.1872      0.00000

 k-point    67 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.8412      2.00000
      2      -1.0024      2.00000
      3       2.3921      2.00000
      4       3.1447      2.00000
      5       6.7201      0.00000
      6       7.7925      0.00000
      7      14.0912      0.00000
      8      14.1798      0.00000

 k-point    68 :      -0.4375    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4110      2.00000
      2      -1.4219      2.00000
      3       1.8752      2.00000
      4       3.2332      2.00000
      5       6.8362      0.00000
      6       8.7667      0.00000
      7      13.8224      0.00000
      8      14.0687      0.00000

 k-point    69 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4026      2.00000
      2      -1.3988      2.00000
      3       1.5265      2.00000
      4       3.4021      2.00000
      5       7.0296      0.00000
      6       9.9531      0.00000
      7      13.2956      0.00000
      8      13.8371      0.00000

 k-point    70 :       0.4375    0.4375    0.0000
  band No.  band energies     occupation 
      1      -2.9123      2.00000
      2      -0.9840      2.00000
      3       3.0370      2.00000
      4       3.0370      2.00000
      5       6.4030      0.00000
      6       6.8526      0.00000
      7      15.0445      0.00000
      8      15.0445      0.00000

 k-point    71 :       0.5000    0.4375    0.0000
  band No.  band energies     occupation 
      1      -2.4465      2.00000
      2      -1.4899      2.00000
      3       2.7782      2.00000
      4       3.0181      2.00000
      5       6.5565      0.00000
      6       6.9197      0.00000
      7      15.2753      0.00000
      8      15.3616      0.00000

 k-point    72 :      -0.4375    0.4375    0.0000
  band No.  band energies     occupation 
      1      -2.0582      2.00000
      2      -1.8409      2.00000
      3       2.2988      2.00000
      4       3.0844      2.00000
      5       6.6614      0.00000
      6       7.6756      0.00000
      7      14.8812      0.00000
      8      15.2745      0.00000

 k-point    73 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.9888      2.00000
      2      -1.9888      2.00000
      3       2.9754      2.00000
      4       2.9754      2.00000
      5       6.5353      0.00000
      6       6.5353      0.00000
      7      15.9387      0.00000
      8      15.9387      0.00000

 k-point    74 :       0.1875    0.1250    0.0625
  band No.  band energies     occupation 
      1      -5.7925      2.00000
      2       3.9347      2.00000
      3       4.7518      2.00000
      4       5.4015      2.00000
      5       8.2036      0.00000
      6       9.1062      0.00000
      7       9.4021      0.00000
      8      10.7615      0.00000

 k-point    75 :       0.2500    0.1250    0.0625
  band No.  band energies     occupation 
      1      -5.5416      2.00000
      2       2.9685      2.00000
      3       4.3369      2.00000
      4       5.2414      2.00000
      5       8.3756      0.00000
      6       9.0968      0.00000
      7       9.7806      0.00000
      8      11.0290      0.00000

 k-point    76 :       0.3125    0.1250    0.0625
  band No.  band energies     occupation 
      1      -5.1986      2.00000
      2       1.8974      2.00000
      3       4.0669      2.00000
      4       5.0047      2.00000
      5       8.4370      0.00000
      6       9.1288      0.00000
      7      10.0070      0.00000
      8      11.2070      0.00000

 k-point    77 :       0.3750    0.1250    0.0625
  band No.  band energies     occupation 
      1      -4.7765      2.00000
      2       0.8626      2.00000
      3       3.8841      2.00000
      4       4.7627      2.00000
      5       8.3413      0.00000
      6       9.1543      0.00000
      7      10.0126      0.00000
      8      11.6998      0.00000

 k-point    78 :       0.4375    0.1250    0.0625
  band No.  band energies     occupation 
      1      -4.3060      2.00000
      2      -0.0622      2.00000
      3       3.7705      2.00000
      4       4.5585      2.00000
      5       8.2272      0.00000
      6       9.0954      0.00000
      7       9.9160      0.00000
      8      12.4978      0.00000

 k-point    79 :       0.5000    0.1250    0.0625
  band No.  band energies     occupation 
      1      -3.8688      2.00000
      2      -0.7770      2.00000
      3       3.7124      2.00000
      4       4.4210      2.00000
      5       8.1493      0.00000
      6       9.0258      0.00000
      7       9.8225      0.00000
      8      13.4147      0.00000

 k-point    80 :      -0.4375    0.1250    0.0625
  band No.  band energies     occupation 
      1      -3.6653      2.00000
      2      -1.0739      2.00000
      3       3.6954      2.00000
      4       4.3721      2.00000
      5       8.1223      0.00000
      6       8.9978      0.00000
      7       9.7861      0.00000
      8      13.9459      0.00000

 k-point    81 :       0.2500    0.1875    0.0625
  band No.  band energies     occupation 
      1      -5.4555      2.00000
      2       3.0264      2.00000
      3       4.1769      2.00000
      4       4.7517      2.00000
      5       7.7604      0.00000
      6       9.7702      0.00000
      7      10.4003      0.00000
      8      10.4106      0.00000

 k-point    82 :       0.3125    0.1875    0.0625
  band No.  band energies     occupation 
      1      -5.1428      2.00000
      2       2.1429      2.00000
      3       3.7594      2.00000
      4       4.5698      2.00000
      5       7.9680      0.00000
      6       9.7394      0.00000
      7      10.2629      0.00000
      8      10.7740      0.00000

 k-point    83 :       0.3750    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.7456      2.00000
      2       1.1786      2.00000
      3       3.4767      2.00000
      4       4.3405      2.00000
      5       8.1315      0.00000
      6       9.7805      0.00000
      7      10.3275      0.00000
      8      10.9051      0.00000

 k-point    84 :       0.4375    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.2862      2.00000
      2       0.2586      2.00000
      3       3.2671      2.00000
      4       4.1513      2.00000
      5       8.1690      0.00000
      6       9.6235      0.00000
      7      10.8036      0.00000
      8      11.0371      0.00000

 k-point    85 :       0.5000    0.1875    0.0625
  band No.  band energies     occupation 
      1      -3.8219      2.00000
      2      -0.5164      2.00000
      3       3.1023      2.00000
      4       4.0510      2.00000
      5       8.1860      0.00000
      6       9.4370      0.00000
      7      10.7229      0.00000
      8      11.9828      0.00000

 k-point    86 :      -0.4375    0.1875    0.0625
  band No.  band energies     occupation 
      1      -3.5094      2.00000
      2      -0.9717      2.00000
      3       2.9775      2.00000
      4       4.0561      2.00000
      5       8.2495      0.00000
      6       9.2920      0.00000
      7      10.6349      0.00000
      8      13.0992      0.00000

 k-point    87 :      -0.3750    0.1875    0.0625
  band No.  band energies     occupation 
      1      -3.5847      2.00000
      2      -0.8648      2.00000
      3       2.9039      2.00000
      4       4.1602      2.00000
      5       8.3754      0.00000
      6       9.2084      0.00000
      7      10.5906      0.00000
      8      13.3867      0.00000

 k-point    88 :      -0.3125    0.1875    0.0625
  band No.  band energies     occupation 
      1      -3.9771      2.00000
      2      -0.2689      2.00000
      3       2.8994      2.00000
      4       4.3462      2.00000
      5       8.5520      0.00000
      6       9.1878      0.00000
      7      10.5847      0.00000
      8      12.3343      0.00000

 k-point    89 :      -0.2500    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.4501      2.00000
      2       0.5651      2.00000
      3       2.9848      2.00000
      4       4.5911      2.00000
      5       8.7453      0.00000
      6       9.1960      0.00000
      7      10.5716      0.00000
      8      11.4601      0.00000

 k-point    90 :      -0.1875    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.8915      2.00000
      2       1.4845      2.00000
      3       3.1959      2.00000
      4       4.8623      2.00000
      5       8.8600      0.00000
      6       9.1589      0.00000
      7      10.4671      0.00000
      8      10.9169      0.00000

 k-point    91 :      -0.1250    0.1875    0.0625
  band No.  band energies     occupation 
      1      -5.2609      2.00000
      2       2.3395      2.00000
      3       3.6187      2.00000
      4       5.1065      2.00000
      5       8.6518      0.00000
      6       9.1856      0.00000
      7      10.1536      0.00000
      8      10.8338      0.00000

 k-point    92 :       0.3125    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.9883      2.00000
      2       2.0656      2.00000
      3       3.6684      2.00000
      4       4.1014      2.00000
      5       7.3488      0.00000
      6       9.1846      0.00000
      7      10.9845      0.00000
      8      11.5131      0.00000

 k-point    93 :       0.3750    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.6185      2.00000
      2       1.2938      2.00000
      3       3.2438      2.00000
      4       3.9057      2.00000
      5       7.5862      0.00000
      6       9.1600      0.00000
      7      10.8692      0.00000
      8      11.8570      0.00000

 k-point    94 :       0.4375    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.1765      2.00000
      2       0.4731      2.00000
      3       2.8859      2.00000
      4       3.7348      2.00000
      5       7.7416      0.00000
      6       9.6313      0.00000
      7      10.6615      0.00000
      8      11.9104      0.00000

 k-point    95 :       0.5000    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.7026      2.00000
      2      -0.2890      2.00000
      3       2.5807      2.00000
      4       3.6600      2.00000
      5       7.8054      0.00000
      6      10.3313      0.00000
      7      10.6136      0.00000
      8      11.8241      0.00000

 k-point    96 :      -0.4375    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.3111      2.00000
      2      -0.8401      2.00000
      3       2.3388      2.00000
      4       3.6919      2.00000
      5       7.8960      0.00000
      6      10.2016      0.00000
      7      11.6096      0.00000
      8      11.7459      0.00000

 k-point    97 :      -0.3750    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.2508      2.00000
      2      -0.9159      2.00000
      3       2.1794      2.00000
      4       3.8205      2.00000
      5       8.0582      0.00000
      6      10.0492      0.00000
      7      11.6093      0.00000
      8      12.8504      0.00000

 k-point    98 :      -0.3125    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.5790      2.00000
      2      -0.4629      2.00000
      3       2.1263      2.00000
      4       4.0304      2.00000
      5       8.2953      0.00000
      6       9.9331      0.00000
      7      11.5218      0.00000
      8      12.2696      0.00000

 k-point    99 :      -0.2500    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.0452      2.00000
      2       0.2348      2.00000
      3       2.2202      2.00000
      4       4.3005      2.00000
      5       8.5880      0.00000
      6       9.7922      0.00000
      7      11.2551      0.00000
      8      11.4987      0.00000

 k-point   100 :      -0.1875    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.5002      2.00000
      2       0.9381      2.00000
      3       2.5470      2.00000
      4       4.5972      2.00000
      5       8.8863      0.00000
      6       9.4475      0.00000
      7      10.8565      0.00000
      8      11.0756      0.00000

 k-point   101 :       0.3750    0.3125    0.0625
  band No.  band energies     occupation 
      1      -4.3965      2.00000
      2       1.0588      2.00000
      3       3.2619      2.00000
      4       3.5593      2.00000
      5       7.0280      0.00000
      6       8.3430      0.00000
      7      11.9766      0.00000
      8      12.6670      0.00000

 k-point   102 :       0.4375    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.9764      2.00000
      2       0.3991      2.00000
      3       2.8165      2.00000
      4       3.3869      2.00000
      5       7.2871      0.00000
      6       8.4703      0.00000
      7      11.8220      0.00000
      8      13.0018      0.00000

 k-point   103 :       0.5000    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.5053      2.00000
      2      -0.2618      2.00000
      3       2.3535      2.00000
      4       3.3175      2.00000
      5       7.4195      0.00000
      6       9.1489      0.00000
      7      11.5991      0.00000
      8      13.0185      0.00000

 k-point   104 :      -0.4375    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.0635      2.00000
      2      -0.8175      2.00000
      3       1.9641      2.00000
      4       3.3554      2.00000
      5       7.5203      0.00000
      6      10.1498      0.00000
      7      11.3917      0.00000
      8      12.9167      0.00000

 k-point   105 :      -0.3750    0.3125    0.0625
  band No.  band energies     occupation 
      1      -2.8799      2.00000
      2      -1.0267      2.00000
      3       1.6996      2.00000
      4       3.4890      2.00000
      5       7.6855      0.00000
      6      10.9929      0.00000
      7      11.5366      0.00000
      8      12.7798      0.00000

 k-point   106 :      -0.3125    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.1345      2.00000
      2      -0.7233      2.00000
      3       1.6034      2.00000
      4       3.7054      2.00000
      5       7.9323      0.00000
      6      10.9044      0.00000
      7      12.2405      0.00000
      8      12.4830      0.00000

 k-point   107 :      -0.2500    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.5857      2.00000
      2      -0.2105      2.00000
      3       1.7482      2.00000
      4       3.9862      2.00000
      5       8.2479      0.00000
      6      10.5306      0.00000
      7      11.5004      0.00000
      8      12.2013      0.00000

 k-point   108 :       0.4375    0.3750    0.0625
  band No.  band energies     occupation 
      1      -3.6876      2.00000
      2       0.0290      2.00000
      3       2.9741      2.00000
      4       3.1577      2.00000
      5       6.8315      0.00000
      6       7.6676      0.00000
      7      13.0270      0.00000
      8      13.8531      0.00000

 k-point   109 :       0.5000    0.3750    0.0625
  band No.  band energies     occupation 
      1      -3.2280      2.00000
      2      -0.5350      2.00000
      3       2.5081      2.00000
      4       3.0521      2.00000
      5       7.0913      0.00000
      6       7.9873      0.00000
      7      12.8409      0.00000
      8      14.1807      0.00000

 k-point   110 :      -0.4375    0.3750    0.0625
  band No.  band energies     occupation 
      1      -2.7589      2.00000
      2      -1.0429      2.00000
      3       1.9938      2.00000
      4       3.0827      2.00000
      5       7.2121      0.00000
      6       8.8655      0.00000
      7      12.6084      0.00000
      8      14.1481      0.00000

 k-point   111 :      -0.3750    0.3750    0.0625
  band No.  band energies     occupation 
      1      -2.4857      2.00000
      2      -1.3073      2.00000
      3       1.6030      2.00000
      4       3.2103      2.00000
      5       7.3697      0.00000
      6       9.9963      0.00000
      7      12.3771      0.00000
      8      13.5475      0.00000

 k-point   112 :      -0.3125    0.3750    0.0625
  band No.  band energies     occupation 
      1      -2.7006      2.00000
      2      -1.0841      2.00000
      3       1.4393      2.00000
      4       3.4230      2.00000
      5       7.6119      0.00000
      6      11.1901      0.00000
      7      12.0543      0.00000
      8      12.5624      0.00000

 k-point   113 :       0.5000    0.4375    0.0625
  band No.  band energies     occupation 
      1      -2.8726      2.00000
      2      -0.9904      2.00000
      3       2.8143      2.00000
      4       2.9016      2.00000
      5       6.7815      0.00000
      6       7.1862      0.00000
      7      14.1247      0.00000
      8      15.0390      0.00000

 k-point   114 :      -0.4375    0.4375    0.0625
  band No.  band energies     occupation 
      1      -2.3930      2.00000
      2      -1.4711      2.00000
      3       2.3474      2.00000
      4       2.8909      2.00000
      5       6.9989      0.00000
      6       7.7376      0.00000
      7      13.9204      0.00000
      8      14.9802      0.00000

 k-point   115 :      -0.3750    0.4375    0.0625
  band No.  band energies     occupation 
      1      -2.1436      2.00000
      2      -1.6715      2.00000
      3       1.8697      2.00000
      4       3.0068      2.00000
      5       7.1408      0.00000
      6       8.7725      0.00000
      7      13.5434      0.00000
      8      13.8780      0.00000

 k-point   116 :      -0.4375    0.5000    0.0625
  band No.  band energies     occupation 
      1      -1.9666      2.00000
      2      -1.9666      2.00000
      3       2.7885      2.00000
      4       2.7885      2.00000
      5       6.8949      0.00000
      6       6.8949      0.00000
      7      15.2280      0.00000
      8      15.2280      0.00000

 k-point   117 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.8032      2.00000
      2       1.5378      2.00000
      3       3.1142      2.00000
      4       4.3985      2.00000
      5       8.2732      0.00000
      6       9.7293      0.00000
      7      10.0182      0.00000
      8      11.3265      0.00000

 k-point   118 :       0.4375    0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.3844      2.00000
      2       0.7772      2.00000
      3       2.7173      2.00000
      4       4.1409      2.00000
      5       8.5751      0.00000
      6       9.6575      0.00000
      7      10.1008      0.00000
      8      11.6709      0.00000

 k-point   119 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.9151      2.00000
      2      -0.0136      2.00000
      3       2.5066      2.00000
      4       3.8974      2.00000
      5       8.7029      0.00000
      6       9.3796      0.00000
      7      10.8446      0.00000
      8      11.7608      0.00000

 k-point   120 :      -0.4375    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.4731      2.00000
      2      -0.6725      2.00000
      3       2.4068      2.00000
      4       3.7283      2.00000
      5       8.7889      0.00000
      6       9.1260      0.00000
      7      11.7310      0.00000
      8      11.9016      0.00000

 k-point   121 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.2629      2.00000
      2      -0.9582      2.00000
      3       2.3778      2.00000
      4       3.6679      2.00000
      5       8.8932      0.00000
      6       8.9570      0.00000
      7      11.7363      0.00000
      8      12.9417      0.00000

 k-point   122 :       0.4375    0.3125    0.1250
  band No.  band energies     occupation 
      1      -4.2259      2.00000
      2       0.7189      2.00000
      3       2.7230      2.00000
      4       3.6728      2.00000
      5       7.9680      0.00000
      6       9.0807      0.00000
      7      10.6761      0.00000
      8      12.5572      0.00000

 k-point   123 :       0.5000    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.7696      2.00000
      2       0.0669      2.00000
      3       2.3466      2.00000
      4       3.4239      2.00000
      5       8.2785      0.00000
      6       9.4878      0.00000
      7      10.4199      0.00000
      8      12.9111      0.00000

 k-point   124 :      -0.4375    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.3021      2.00000
      2      -0.5606      2.00000
      3       2.0886      2.00000
      4       3.2661      2.00000
      5       8.4085      0.00000
      6      10.0232      0.00000
      7      10.5291      0.00000
      8      12.9801      0.00000

 k-point   125 :      -0.3750    0.3125    0.1250
  band No.  band energies     occupation 
      1      -2.9816      2.00000
      2      -0.9590      2.00000
      3       1.9215      2.00000
      4       3.2408      2.00000
      5       8.5482      0.00000
      6       9.8552      0.00000
      7      11.6049      0.00000
      8      12.9449      0.00000

 k-point   126 :      -0.3125    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.0721      2.00000
      2      -0.8457      2.00000
      3       1.8504      2.00000
      4       3.3466      2.00000
      5       8.7547      0.00000
      6       9.6836      0.00000
      7      11.8584      0.00000
      8      12.8302      0.00000

 k-point   127 :      -0.2500    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.4791      2.00000
      2      -0.3323      2.00000
      3       1.9132      2.00000
      4       3.5603      2.00000
      5       9.0296      0.00000
      6       9.5224      0.00000
      7      10.8188      0.00000
      8      12.7720      0.00000

 k-point   128 :      -0.1875    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.9506      2.00000
      2       0.2675      2.00000
      3       2.1800      2.00000
      4       3.8453      2.00000
      5       9.1769      0.00000
      6       9.3513      0.00000
      7      10.1777      0.00000
      8      12.3930      0.00000

 k-point   129 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.5397      2.00000
      2      -0.1365      2.00000
      3       2.4656      2.00000
      4       3.0682      2.00000
      5       7.7725      0.00000
      6       8.4716      0.00000
      7      11.5794      0.00000
      8      13.8147      0.00000

 k-point   130 :      -0.4375    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.0652      2.00000
      2      -0.6773      2.00000
      3       2.0961      2.00000
      4       2.8764      2.00000
      5       8.0668      0.00000
      6       9.0840      0.00000
      7      11.3121      0.00000
      8      14.1644      0.00000

 k-point   131 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.6652      2.00000
      2      -1.1042      2.00000
      3       1.7678      2.00000
      4       2.8676      2.00000
      5       8.2137      0.00000
      6      10.1051      0.00000
      7      11.1029      0.00000
      8      13.2650      0.00000

 k-point   132 :      -0.3125    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.6431      2.00000
      2      -1.1192      2.00000
      3       1.5763      2.00000
      4       3.0012      2.00000
      5       8.4161      0.00000
      6      10.6801      0.00000
      7      11.5025      0.00000
      8      12.0491      0.00000

 k-point   133 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.0158      2.00000
      2      -0.7411      2.00000
      3       1.6010      2.00000
      4       3.2433      2.00000
      5       8.6935      0.00000
      6      10.3691      0.00000
      7      11.0402      0.00000
      8      12.8541      0.00000

 k-point   134 :      -0.4375    0.4375    0.1250
  band No.  band energies     occupation 
      1      -2.7603      2.00000
      2      -1.0234      2.00000
      3       2.3568      2.00000
      4       2.6444      2.00000
      5       7.7096      0.00000
      6       8.0456      0.00000
      7      12.5808      0.00000
      8      14.7639      0.00000

 k-point   135 :      -0.3750    0.4375    0.1250
  band No.  band energies     occupation 
      1      -2.3095      2.00000
      2      -1.4493      2.00000
      3       1.9707      2.00000
      4       2.5863      2.00000
      5       7.9577      0.00000
      6       8.8827      0.00000
      7      12.3200      0.00000
      8      13.4437      0.00000

 k-point   136 :      -0.3125    0.4375    0.1250
  band No.  band energies     occupation 
      1      -2.2576      2.00000
      2      -1.4702      2.00000
      3       1.6417      2.00000
      4       2.7382      2.00000
      5       8.1468      0.00000
      6      10.0438      0.00000
      7      11.9923      0.00000
      8      12.2509      0.00000

 k-point   137 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -1.9108      2.00000
      2      -1.9108      2.00000
      3       2.4112      2.00000
      4       2.4112      2.00000
      5       7.7958      0.00000
      6       7.7958      0.00000
      7      13.6719      0.00000
      8      13.6719      0.00000

 k-point   138 :      -0.4375    0.3750    0.1875
  band No.  band energies     occupation 
      1      -3.3077      2.00000
      2      -0.4072      2.00000
      3       1.9662      2.00000
      4       3.0903      2.00000
      5       8.9954      0.00000
      6       9.5429      0.00000
      7      10.1742      0.00000
      8      13.7474      0.00000

 k-point   139 :      -0.3750    0.3750    0.1875
  band No.  band energies     occupation 
      1      -2.8549      2.00000
      2      -0.8890      2.00000
      3       1.7637      2.00000
      4       2.8488      2.00000
      5       9.2915      0.00000
      6       9.7328      0.00000
      7      10.5314      0.00000
      8      13.0346      0.00000

 k-point   140 :      -0.3125    0.3750    0.1875
  band No.  band energies     occupation 
      1      -2.6219      2.00000
      2      -1.1372      2.00000
      3       1.7038      2.00000
      4       2.7612      2.00000
      5       9.3640      0.00000
      6       9.6506      0.00000
      7      11.4730      0.00000
      8      11.9173      0.00000

 k-point   141 :      -0.3750    0.4375    0.1875
  band No.  band energies     occupation 
      1      -2.5962      2.00000
      2      -1.1122      2.00000
      3       1.9293      2.00000
      4       2.4845      2.00000
      5       8.9298      0.00000
      6       9.2057      0.00000
      7      11.0341      0.00000
      8      13.2062      0.00000

 k-point   142 :      -0.3125    0.4375    0.1875
  band No.  band energies     occupation 
      1      -2.2430      2.00000
      2      -1.4391      2.00000
      3       1.7677      2.00000
      4       2.3641      2.00000
      5       9.1962      0.00000
      6      10.1187      0.00000
      7      10.8701      0.00000
      8      11.8688      0.00000

 k-point   143 :      -0.2500    0.4375    0.1875
  band No.  band energies     occupation 
      1      -2.4153      2.00000
      2      -1.2695      2.00000
      3       1.6674      2.00000
      4       2.5224      2.00000
      5       9.4054      0.00000
      6      10.2731      0.00000
      7      10.7531      0.00000
      8      11.6948      0.00000

 k-point   144 :      -0.3125    0.5000    0.1875
  band No.  band energies     occupation 
      1      -1.8511      2.00000
      2      -1.8511      2.00000
      3       2.0951      2.00000
      4       2.0951      2.00000
      5       8.9964      0.00000
      6       8.9964      0.00000
      7      12.0612      0.00000
      8      12.0612      0.00000

 k-point   145 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.8250      2.00000
      2      -1.8250      2.00000
      3       1.9754      2.00000
      4       1.9754      2.00000
      5      10.0926      0.00000
      6      10.0926      0.00000
      7      10.8298      0.00000
      8      10.8298      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 18.414  25.690   0.000   0.000   0.000   0.000   0.000   0.000
 25.690  35.847   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.178  -0.000  -0.000   7.786  -0.000  -0.000
  0.000   0.000  -0.000   4.178  -0.000  -0.000   7.786  -0.000
  0.000   0.000  -0.000  -0.000   4.178  -0.000  -0.000   7.786
  0.000   0.000   7.786  -0.000  -0.000  14.519  -0.000  -0.000
  0.000   0.000  -0.000   7.786  -0.000  -0.000  14.519  -0.000
  0.000   0.000  -0.000  -0.000   7.786  -0.000  -0.000  14.519
 total augmentation occupancy for first ion, spin component:           1
  5.705  -2.162  -0.000   0.000   0.000   0.000   0.000   0.000
 -2.162   0.934  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   2.979   0.000   0.000  -0.671  -0.000  -0.000
 -0.000  -0.000   0.000   2.979   0.000  -0.000  -0.671  -0.000
  0.000   0.000   0.000   0.000   2.979  -0.000  -0.000  -0.671
  0.000  -0.000  -0.671  -0.000  -0.000   0.160   0.000   0.000
  0.000   0.000  -0.000  -0.671  -0.000   0.000   0.160   0.000
  0.000  -0.000  -0.000  -0.000  -0.671   0.000   0.000   0.160


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


    CHARGE:  cpu time    0.0289: real time    0.0291
    FORLOC:  cpu time    0.0003: real time    0.0003
    FORNL :  cpu time    0.0167: real time    0.0168
    STRESS:  cpu time    0.2323: real time    0.2356
    FORCOR:  cpu time    0.0104: real time    0.0105
    FORHAR:  cpu time    0.0029: real time    0.0029
    MIXING:  cpu time    0.0004: real time    0.0004
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36229     3.36229     3.36229
  Ewald     -76.17385   -76.17385   -76.17385    -0.00000    -0.00000    -0.00000
  Hartree     4.97440     4.97440     4.97440     0.00000     0.00000     0.00000
  E(xc)     -25.36537   -25.36537   -25.36537     0.00000     0.00000     0.00000
  Local     -29.23082   -29.23082   -29.23081     0.00000     0.00000     0.00001
  n-local    74.18387    77.58122    81.77719    -0.87060    -0.96788    -0.02554
  augment   -11.65636   -11.65636   -11.65636    -0.00000    -0.00000    -0.00001
  Kinetic    53.60031    55.46667    61.10212     0.96292     1.36663    -0.60348
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.48076     0.48076     0.48076     0.00000     0.00000     0.00000
  in kB      19.23353    19.23353    19.23353     0.00000     0.00000     0.00000
  external pressure =       19.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.05
      direct lattice vectors                 reciprocal lattice vectors
     3.325794699  0.000000000  1.920148465     0.300680015 -0.106306439  0.000000000
     1.108598233  3.135589313  1.920148465     0.000000000  0.318919316  0.000000000
     0.000000000  0.000000000  3.840296930    -0.150340007 -0.106306439  0.260396531

  length of vectors
     3.840296930  3.840296930  3.840296930     0.318919316  0.318919316  0.318919316


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.329E-08 0.233E-08 0.106E-07   0.779E-14 0.104E-13 0.147E-13   0.591E-16 0.223E-16 0.640E-16   -.129E-08 -.915E-09 -.224E-08
   -.329E-08 -.233E-08 -.106E-07   -.780E-14 -.103E-13 -.146E-13   -.594E-16 -.166E-16 -.651E-16   0.129E-08 0.915E-09 0.224E-08
 -----------------------------------------------------------------------------------------------
   -.400E-13 0.261E-13 0.720E-13   -.408E-17 0.969E-16 0.831E-16   -.327E-18 0.572E-17 -.106E-17   -.159E-14 -.237E-14 0.919E-14


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.000000
      1.10860      0.78390      1.92015         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  =       -10.84470888 eV

  energy  without entropy=      -10.84470888  energy(sigma->0) =      -10.84470888



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


    POTLOK:  cpu time    0.0339: real time    0.0341


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




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


    WAVPRE:  cpu time    0.0016: real time    0.0032
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0137: real time    0.0138
    ORTHCH:  cpu time    0.0338: real time    0.0340
     LOOP+:  cpu time    5.7421: real time    5.7986


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


    POTLOK:  cpu time    0.0115: real time    0.0119
    SETDIJ:  cpu time    0.0225: real time    0.0226
     EDDAV:  cpu time    0.4266: real time    0.4300
       DOS:  cpu time    0.0004: real time    0.0005
    CHARGE:  cpu time    0.0275: real time    0.0277
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.4893: real time    0.4935

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.9301067E-02  (-0.2563225E-01)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4612397 magnetization 

 Broyden mixing:
  rms(total) = 0.47652E-01    rms(broyden)= 0.47651E-01
  rms(prec ) = 0.12166E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.24797777
  Ewald energy   TEWEN  =      -225.90175681
  -Hartree energ DENC   =       -14.75200249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.13358604
  PAW double counting   =       867.69399843     -832.73114500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.59101149
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85401021 eV

  energy without entropy =      -10.85401021  energy(sigma->0) =      -10.85401021


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




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


    POTLOK:  cpu time    0.0103: real time    0.0107
    SETDIJ:  cpu time    0.0225: real time    0.0227
     EDDAV:  cpu time    0.4408: real time    0.4446
       DOS:  cpu time    0.0003: real time    0.0004
    CHARGE:  cpu time    0.0296: real time    0.0298
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.5038: real time    0.5085

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.4337097E-02  (-0.3675775E-03)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4602630 magnetization 

 Broyden mixing:
  rms(total) = 0.29226E-01    rms(broyden)= 0.29225E-01
  rms(prec ) = 0.70486E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5396
  2.5396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.24797777
  Ewald energy   TEWEN  =      -225.90175681
  -Hartree energ DENC   =       -15.00455581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.12540171
  PAW double counting   =       834.67251708     -799.70223043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         3.83228435
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84967311 eV

  energy without entropy =      -10.84967311  energy(sigma->0) =      -10.84967311


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




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


    POTLOK:  cpu time    0.0110: real time    0.0113
    SETDIJ:  cpu time    0.0233: real time    0.0235
     EDDAV:  cpu time    0.4108: real time    0.4142
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0300: real time    0.0302
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4759: real time    0.4801

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.2283256E-02  (-0.4761559E-03)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4582200 magnetization 

 Broyden mixing:
  rms(total) = 0.93873E-02    rms(broyden)= 0.93873E-02
  rms(prec ) = 0.10494E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3782
  2.2690  0.4874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.24797777
  Ewald energy   TEWEN  =      -225.90175681
  -Hartree energ DENC   =       -15.34232201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.11810749
  PAW double counting   =       785.43440383     -750.44898048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.14990288
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84738986 eV

  energy without entropy =      -10.84738986  energy(sigma->0) =      -10.84738986


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




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


    POTLOK:  cpu time    0.0118: real time    0.0121
    SETDIJ:  cpu time    0.0231: real time    0.0233
     EDDAV:  cpu time    0.4698: real time    0.4737
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0279: real time    0.0281
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5331: real time    0.5377

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.9125409E-06  (-0.4881289E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4582242 magnetization 

 Broyden mixing:
  rms(total) = 0.82859E-02    rms(broyden)= 0.82859E-02
  rms(prec ) = 0.91267E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9434
  2.6517  1.5346  1.6437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.24797777
  Ewald energy   TEWEN  =      -225.90175681
  -Hartree energ DENC   =       -15.33577768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.11910019
  PAW double counting   =       789.37646407     -754.38961241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.14292204
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84739077 eV

  energy without entropy =      -10.84739077  energy(sigma->0) =      -10.84739077


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




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


    POTLOK:  cpu time    0.0113: real time    0.0116
    SETDIJ:  cpu time    0.0235: real time    0.0237
     EDDAV:  cpu time    0.4074: real time    0.4109
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0294: real time    0.0297
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4721: real time    0.4764

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1058242E-04  (-0.1228493E-05)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4581987 magnetization 

 Broyden mixing:
  rms(total) = 0.18136E-02    rms(broyden)= 0.18136E-02
  rms(prec ) = 0.18561E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7377
  2.6892  2.2417  1.0099  1.0099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.24797777
  Ewald energy   TEWEN  =      -225.90175681
  -Hartree energ DENC   =       -15.33612771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.12196590
  PAW double counting   =       806.85431316     -771.86121650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.13990335
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84738019 eV

  energy without entropy =      -10.84738019  energy(sigma->0) =      -10.84738019


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




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


    POTLOK:  cpu time    0.0110: real time    0.0114
    SETDIJ:  cpu time    0.0232: real time    0.0234
     EDDAV:  cpu time    0.3508: real time    0.3537
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3854: real time    0.3890

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) :-0.2781746E-06  (-0.1391985E-07)
 number of electron       7.9999999 magnetization 
 augmentation part       -0.4581987 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.24797777
  Ewald energy   TEWEN  =      -225.90175681
  -Hartree energ DENC   =       -15.33564312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.12190790
  PAW double counting   =       805.41072900     -770.41789057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.13961872
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84738046 eV

  energy without entropy =      -10.84738046  energy(sigma->0) =      -10.84738046


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.6346       2 -83.6346



 E-fermi :   5.7143     XC(G=0):  -9.2739     alpha+bet :-11.5707


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2425      2.00000
      2       5.4795      2.00000
      3       5.4795      2.00000
      4       5.4795      2.00000
      5       8.0307      0.00000
      6       8.0307      0.00000
      7       8.0307      0.00000
      8       8.4566      0.00000

 k-point     2 :       0.0625    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1928      2.00000
      2       4.9467      2.00000
      3       5.3983      2.00000
      4       5.3983      2.00000
      5       8.0498      0.00000
      6       8.1501      0.00000
      7       8.1501      0.00000
      8       8.8861      0.00000

 k-point     3 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0444      2.00000
      2       3.8917      2.00000
      3       5.2010      2.00000
      4       5.2010      2.00000
      5       7.8793      0.00000
      6       8.4407      0.00000
      7       8.4407      0.00000
      8       9.8959      0.00000

 k-point     4 :       0.1875    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.8005      2.00000
      2       2.7413      2.00000
      3       4.9657      2.00000
      4       4.9657      2.00000
      5       7.6348      0.00000
      6       8.7576      0.00000
      7       8.7576      0.00000
      8      11.0187      0.00000

 k-point     5 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4673      2.00000
      2       1.6170      2.00000
      3       4.7433      2.00000
      4       4.7433      2.00000
      5       7.3907      0.00000
      6       8.9587      0.00000
      7       8.9587      0.00000
      8      12.1181      0.00000

 k-point     6 :       0.3125    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0585      2.00000
      2       0.5720      2.00000
      3       4.5587      2.00000
      4       4.5587      2.00000
      5       7.1821      0.00000
      6       8.9944      0.00000
      7       8.9944      0.00000
      8      13.0310      0.00000

 k-point     7 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6053      2.00000
      2      -0.3443      2.00000
      3       4.4230      2.00000
      4       4.4230      2.00000
      5       7.0261      0.00000
      6       8.9334      0.00000
      7       8.9334      0.00000
      8      13.2841      0.00000

 k-point     8 :       0.4375    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.1889      2.00000
      2      -1.0416      2.00000
      3       4.3407      2.00000
      4       4.3407      2.00000
      5       6.9302      0.00000
      6       8.8633      0.00000
      7       8.8633      0.00000
      8      13.2060      0.00000

 k-point     9 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9980      2.00000
      2      -1.3267      2.00000
      3       4.3131      2.00000
      4       4.3131      2.00000
      5       6.8980      0.00000
      6       8.8352      0.00000
      7       8.8352      0.00000
      8      13.1632      0.00000

 k-point    10 :       0.0625    0.0625    0.0000
  band No.  band energies     occupation 
      1      -6.1761      2.00000
      2       5.0387      2.00000
      3       5.2287      2.00000
      4       5.2287      2.00000
      5       7.8745      0.00000
      6       8.3633      0.00000
      7       8.3633      0.00000
      8       8.8794      0.00000

 k-point    11 :       0.1250    0.0625    0.0000
  band No.  band energies     occupation 
      1      -6.0605      2.00000
      2       4.1963      2.00000
      3       4.9819      2.00000
      4       5.1333      2.00000
      5       7.8674      0.00000
      6       8.4036      0.00000
      7       8.7178      0.00000
      8       9.6407      0.00000

 k-point    12 :       0.1875    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.8481      2.00000
      2       3.0983      2.00000
      3       4.7286      2.00000
      4       4.9437      2.00000
      5       7.9188      0.00000
      6       8.4073      0.00000
      7       9.0832      0.00000
      8      10.5592      0.00000

 k-point    13 :       0.2500    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.5438      2.00000
      2       1.9803      2.00000
      3       4.5088      2.00000
      4       4.6974      2.00000
      5       7.7681      0.00000
      6       8.6132      0.00000
      7       9.3245      0.00000
      8      11.1586      0.00000

 k-point    14 :       0.3125    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.1582      2.00000
      2       0.9169      2.00000
      3       4.3420      2.00000
      4       4.4532      2.00000
      5       7.5731      0.00000
      6       8.7500      0.00000
      7       9.3722      0.00000
      8      11.6580      0.00000

 k-point    15 :       0.3750    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.7144      2.00000
      2      -0.0417      2.00000
      3       4.2364      2.00000
      4       4.2404      2.00000
      5       7.4083      0.00000
      6       8.7658      0.00000
      7       9.2793      0.00000
      8      12.3500      0.00000

 k-point    16 :       0.4375    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.2708      2.00000
      2      -0.8235      2.00000
      3       4.0731      2.00000
      4       4.1943      2.00000
      5       7.2951      0.00000
      6       8.7483      0.00000
      7       9.1434      0.00000
      8      13.0523      0.00000

 k-point    17 :       0.5000    0.0625    0.0000
  band No.  band energies     occupation 
      1      -3.9769      2.00000
      2      -1.2722      2.00000
      3       3.9592      2.00000
      4       4.2148      2.00000
      5       7.2412      0.00000
      6       8.7646      0.00000
      7       9.0300      0.00000
      8      13.3093      0.00000

 k-point    18 :      -0.4375    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.0439      2.00000
      2      -1.1739      2.00000
      3       3.9041      2.00000
      4       4.2944      2.00000
      5       7.2496      0.00000
      6       8.8396      0.00000
      7       8.9674      0.00000
      8      13.3414      0.00000

 k-point    19 :      -0.3750    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.4126      2.00000
      2      -0.5883      2.00000
      3       3.9120      2.00000
      4       4.4283      2.00000
      5       7.3203      0.00000
      6       8.9526      0.00000
      7       8.9664      0.00000
      8      13.2238      0.00000

 k-point    20 :      -0.3125    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.8669      2.00000
      2       0.2641      2.00000
      3       3.9859      2.00000
      4       4.6097      2.00000
      5       7.4506      0.00000
      6       8.9493      0.00000
      7       9.1037      0.00000
      8      12.6834      0.00000

 k-point    21 :      -0.2500    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.2952      2.00000
      2       1.2628      2.00000
      3       4.1271      2.00000
      4       4.8279      2.00000
      5       7.6340      0.00000
      6       8.8815      0.00000
      7       9.1621      0.00000
      8      11.9542      0.00000

 k-point    22 :      -0.1875    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.6553      2.00000
      2       2.3463      2.00000
      3       4.3349      2.00000
      4       5.0641      2.00000
      5       7.8556      0.00000
      6       8.6804      0.00000
      7       9.0225      0.00000
      8      11.2251      0.00000

 k-point    23 :      -0.1250    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.9297      2.00000
      2       3.4521      2.00000
      3       4.6090      2.00000
      4       5.2816      2.00000
      5       8.0843      0.00000
      6       8.3913      0.00000
      7       8.6690      0.00000
      8      10.3819      0.00000

 k-point    24 :      -0.0625    0.0625    0.0000
  band No.  band energies     occupation 
      1      -6.1101      2.00000
      2       4.4265      2.00000
      3       4.9766      2.00000
      4       5.4162      2.00000
      5       8.1677      0.00000
      6       8.2370      0.00000
      7       8.2621      0.00000
      8       9.4761      0.00000

 k-point    25 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9776      2.00000
      2       4.1131      2.00000
      3       4.7054      2.00000
      4       4.7054      2.00000
      5       7.4964      0.00000
      6       9.1300      0.00000
      7       9.1300      0.00000
      8       9.5774      0.00000

 k-point    26 :       0.1875    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7972      2.00000
      2       3.3031      2.00000
      3       4.4358      2.00000
      4       4.5125      2.00000
      5       7.4553      0.00000
      6       9.1436      0.00000
      7       9.5612      0.00000
      8      10.0507      0.00000

 k-point    27 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5232      2.00000
      2       2.2829      2.00000
      3       4.2088      2.00000
      4       4.2647      2.00000
      5       7.6216      0.00000
      6       9.0469      0.00000
      7       9.8802      0.00000
      8      10.2090      0.00000

 k-point    28 :       0.3125    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1634      2.00000
      2       1.2521      2.00000
      3       3.9703      2.00000
      4       4.0428      2.00000
      5       7.7214      0.00000
      6       9.0557      0.00000
      7       9.9872      0.00000
      8      10.3667      0.00000

 k-point    29 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7353      2.00000
      2       0.2860      2.00000
      3       3.6864      2.00000
      4       3.9458      2.00000
      5       7.6926      0.00000
      6       9.0396      0.00000
      7       9.9061      0.00000
      8      10.9011      0.00000

 k-point    30 :       0.4375    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2806      2.00000
      2      -0.5472      2.00000
      3       3.4427      2.00000
      4       3.9206      2.00000
      5       7.6374      0.00000
      6       8.9822      0.00000
      7       9.7394      0.00000
      8      11.7515      0.00000

 k-point    31 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.9108      2.00000
      2      -1.1231      2.00000
      3       3.2548      2.00000
      4       3.9661      2.00000
      5       7.6194      0.00000
      6       8.9522      0.00000
      7       9.5683      0.00000
      8      12.7411      0.00000

 k-point    32 :      -0.4375    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.8458      2.00000
      2      -1.2162      2.00000
      3       3.1326      2.00000
      4       4.0785      2.00000
      5       7.6595      0.00000
      6       8.9826      0.00000
      7       9.4330      0.00000
      8      13.5655      0.00000

 k-point    33 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.1434      2.00000
      2      -0.7680      2.00000
      3       3.0838      2.00000
      4       4.2508      2.00000
      5       7.7579      0.00000
      6       9.0781      0.00000
      7       9.3402      0.00000
      8      13.2468      0.00000

 k-point    34 :      -0.3125    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5881      2.00000
      2       0.0001      2.00000
      3       3.1162      2.00000
      4       4.4722      2.00000
      5       7.9063      0.00000
      6       9.2133      0.00000
      7       9.2621      0.00000
      8      12.4148      0.00000

 k-point    35 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0312      2.00000
      2       0.9239      2.00000
      3       3.2404      2.00000
      4       4.7255      2.00000
      5       8.0911      0.00000
      6       9.1298      0.00000
      7       9.3016      0.00000
      8      11.6319      0.00000

 k-point    36 :      -0.1875    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4155      2.00000
      2       1.9056      2.00000
      3       3.4814      2.00000
      4       4.9819      2.00000
      5       8.2872      0.00000
      6       8.8800      0.00000
      7       9.1635      0.00000
      8      11.1227      0.00000

 k-point    37 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7184      2.00000
      2       2.8086      2.00000
      3       3.9148      2.00000
      4       5.1914      2.00000
      5       8.3958      0.00000
      6       8.5778      0.00000
      7       8.7916      0.00000
      8      10.8294      0.00000

 k-point    38 :       0.1875    0.1875    0.0000
  band No.  band energies     occupation 
      1      -5.6488      2.00000
      2       3.0526      2.00000
      3       4.1512      2.00000
      4       4.1512      2.00000
      5       7.0510      0.00000
      6       9.4478      0.00000
      7      10.0827      0.00000
      8      10.0827      0.00000

 k-point    39 :       0.2500    0.1875    0.0000
  band No.  band energies     occupation 
      1      -5.4055      2.00000
      2       2.3334      2.00000
      3       3.8781      2.00000
      4       3.9115      2.00000
      5       7.0252      0.00000
      6       9.1376      0.00000
      7      10.3601      0.00000
      8      10.5203      0.00000

 k-point    40 :       0.3125    0.1875    0.0000
  band No.  band energies     occupation 
      1      -5.0735      2.00000
      2       1.4504      2.00000
      3       3.5292      2.00000
      4       3.7353      2.00000
      5       7.2177      0.00000
      6       9.0964      0.00000
      7      10.2932      0.00000
      8      10.7415      0.00000

 k-point    41 :       0.3750    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.6657      2.00000
      2       0.5503      2.00000
      3       3.1598      2.00000
      4       3.6320      2.00000
      5       7.3423      0.00000
      6       9.5009      0.00000
      7      10.1357      0.00000
      8      10.7213      0.00000

 k-point    42 :       0.4375    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.2120      2.00000
      2      -0.2797      2.00000
      3       2.8267      2.00000
      4       3.6051      2.00000
      5       7.3705      0.00000
      6       9.9650      0.00000
      7      10.3109      0.00000
      8      10.5598      0.00000

 k-point    43 :       0.5000    0.1875    0.0000
  band No.  band energies     occupation 
      1      -3.7925      2.00000
      2      -0.9310      2.00000
      3       2.5571      2.00000
      4       3.6546      2.00000
      5       7.4074      0.00000
      6       9.8566      0.00000
      7      10.3594      0.00000
      8      11.3266      0.00000

 k-point    44 :      -0.4375    0.1875    0.0000
  band No.  band energies     occupation 
      1      -3.6036      2.00000
      2      -1.1938      2.00000
      3       2.3657      2.00000
      4       3.7772      2.00000
      5       7.5057      0.00000
      6       9.7950      0.00000
      7      10.1744      0.00000
      8      12.4793      0.00000

 k-point    45 :      -0.3750    0.1875    0.0000
  band No.  band energies     occupation 
      1      -3.8080      2.00000
      2      -0.9031      2.00000
      3       2.2649      2.00000
      4       3.9661      2.00000
      5       7.6750      0.00000
      6       9.7899      0.00000
      7      10.0186      0.00000
      8      13.2472      0.00000

 k-point    46 :      -0.3125    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.2309      2.00000
      2      -0.2449      2.00000
      3       2.2714      2.00000
      4       4.2093      2.00000
      5       7.9030      0.00000
      6       9.8269      0.00000
      7       9.8628      0.00000
      8      12.2452      0.00000

 k-point    47 :      -0.2500    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.6826      2.00000
      2       0.5537      2.00000
      3       2.4204      2.00000
      4       4.4867      2.00000
      5       8.1562      0.00000
      6       9.6264      0.00000
      7       9.8217      0.00000
      8      11.4067      0.00000

 k-point    48 :      -0.1875    0.1875    0.0000
  band No.  band energies     occupation 
      1      -5.0871      2.00000
      2       1.3201      2.00000
      3       2.7952      2.00000
      4       4.7637      2.00000
      5       8.3581      0.00000
      6       9.2578      0.00000
      7       9.5435      0.00000
      8      11.0401      0.00000

 k-point    49 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1927      2.00000
      2       1.9577      2.00000
      3       3.6563      2.00000
      4       3.6563      2.00000
      5       6.6440      0.00000
      6       8.6145      0.00000
      7      11.1251      0.00000
      8      11.1251      0.00000

 k-point    50 :       0.3125    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8893      2.00000
      2       1.3146      2.00000
      3       3.3450      2.00000
      4       3.4644      2.00000
      5       6.6602      0.00000
      6       8.3042      0.00000
      7      11.3872      0.00000
      8      11.5355      0.00000

 k-point    51 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.5050      2.00000
      2       0.5781      2.00000
      3       2.8998      2.00000
      4       3.3464      2.00000
      5       6.8629      0.00000
      6       8.3869      0.00000
      7      11.3299      0.00000
      8      11.6463      0.00000

 k-point    52 :       0.4375    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0610      2.00000
      2      -0.1607      2.00000
      3       2.4463      2.00000
      4       3.3072      2.00000
      5       6.9705      0.00000
      6       8.9738      0.00000
      7      11.1907      0.00000
      8      11.5332      0.00000

 k-point    53 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6137      2.00000
      2      -0.8085      2.00000
      3       2.0618      2.00000
      4       3.3476      2.00000
      5       7.0345      0.00000
      6       9.9002      0.00000
      7      11.0613      0.00000
      8      11.3291      0.00000

 k-point    54 :      -0.4375    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3223      2.00000
      2      -1.1852      2.00000
      3       1.7793      2.00000
      4       3.4652      2.00000
      5       7.1494      0.00000
      6      10.8094      0.00000
      7      11.1116      0.00000
      8      11.1744      0.00000

 k-point    55 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4211      2.00000
      2      -1.0531      2.00000
      3       1.6216      2.00000
      4       3.6542      2.00000
      5       7.3418      0.00000
      6      10.8386      0.00000
      7      10.8974      0.00000
      8      12.3145      0.00000

 k-point    56 :      -0.3125    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.8114      2.00000
      2      -0.5358      2.00000
      3       1.6244      2.00000
      4       3.9033      2.00000
      5       7.6054      0.00000
      6      10.6345      0.00000
      7      10.7953      0.00000
      8      12.1648      0.00000

 k-point    57 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2643      2.00000
      2       0.0640      2.00000
      3       1.8626      2.00000
      4       4.1927      2.00000
      5       7.9075      0.00000
      6      10.2008      0.00000
      7      10.5313      0.00000
      8      11.4504      0.00000

 k-point    58 :       0.3125    0.3125    0.0000
  band No.  band energies     occupation 
      1      -4.6142      2.00000
      2       0.8619      2.00000
      3       3.2542      2.00000
      4       3.2542      2.00000
      5       6.3336      0.00000
      6       7.7697      0.00000
      7      12.2196      0.00000
      8      12.2196      0.00000

 k-point    59 :       0.3750    0.3125    0.0000
  band No.  band energies     occupation 
      1      -4.2548      2.00000
      2       0.2761      2.00000
      3       2.9406      2.00000
      4       3.1175      2.00000
      5       6.4031      0.00000
      6       7.5525      0.00000
      7      12.5012      0.00000
      8      12.5865      0.00000

 k-point    60 :       0.4375    0.3125    0.0000
  band No.  band energies     occupation 
      1      -3.8266      2.00000
      2      -0.3376      2.00000
      3       2.4416      2.00000
      4       3.0601      2.00000
      5       6.5963      0.00000
      6       7.8229      0.00000
      7      12.4627      0.00000
      8      12.5994      0.00000

 k-point    61 :       0.5000    0.3125    0.0000
  band No.  band energies     occupation 
      1      -3.3680      2.00000
      2      -0.9133      2.00000
      3       1.9354      2.00000
      4       3.0841      2.00000
      5       6.6932      0.00000
      6       8.6036      0.00000
      7      12.3376      0.00000
      8      12.4254      0.00000

 k-point    62 :      -0.4375    0.3125    0.0000
  band No.  band energies     occupation 
      1      -3.0019      2.00000
      2      -1.3249      2.00000
      3       1.5317      2.00000
      4       3.1881      2.00000
      5       6.8102      0.00000
      6       9.6599      0.00000
      7      12.1851      0.00000
      8      12.2141      0.00000

 k-point    63 :      -0.3750    0.3125    0.0000
  band No.  band energies     occupation 
      1      -3.0072      2.00000
      2      -1.3082      2.00000
      3       1.2960      2.00000
      4       3.3672      2.00000
      5       7.0046      0.00000
      6      10.8492      0.00000
      7      11.8876      0.00000
      8      12.1326      0.00000

 k-point    64 :      -0.3125    0.3125    0.0000
  band No.  band energies     occupation 
      1      -3.3667      2.00000
      2      -0.9295      2.00000
      3       1.2990      2.00000
      4       3.6117      2.00000
      5       7.2785      0.00000
      6      11.3927      0.00000
      7      11.6352      0.00000
      8      12.3233      0.00000

 k-point    65 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.9199      2.00000
      2      -0.2138      2.00000
      3       2.9600      2.00000
      4       2.9600      2.00000
      5       6.1522      0.00000
      6       7.0781      0.00000
      7      13.3488      0.00000
      8      13.3488      0.00000

 k-point    66 :       0.4375    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.5104      2.00000
      2      -0.7517      2.00000
      3       2.6704      2.00000
      4       2.8817      2.00000
      5       6.2763      0.00000
      6       6.9824      0.00000
      7      13.6485      0.00000
      8      13.6655      0.00000

 k-point    67 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.0522      2.00000
      2      -1.2683      2.00000
      3       2.1695      2.00000
      4       2.8854      2.00000
      5       6.4334      0.00000
      6       7.4756      0.00000
      7      13.5935      0.00000
      8      13.6271      0.00000

 k-point    68 :      -0.4375    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.6406      2.00000
      2      -1.6734      2.00000
      3       1.6759      2.00000
      4       2.9708      2.00000
      5       6.5470      0.00000
      6       8.4210      0.00000
      7      13.3275      0.00000
      8      13.5153      0.00000

 k-point    69 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.6388      2.00000
      2      -1.6462      2.00000
      3       1.3424      2.00000
      4       3.1342      2.00000
      5       6.7326      0.00000
      6       9.5808      0.00000
      7      12.8014      0.00000
      8      13.3339      0.00000

 k-point    70 :       0.4375    0.4375    0.0000
  band No.  band energies     occupation 
      1      -3.1190      2.00000
      2      -1.2491      2.00000
      3       2.7811      2.00000
      4       2.7811      2.00000
      5       6.1216      0.00000
      6       6.5735      0.00000
      7      14.4872      0.00000
      8      14.4872      0.00000

 k-point    71 :       0.5000    0.4375    0.0000
  band No.  band energies     occupation 
      1      -2.6680      2.00000
      2      -1.7405      2.00000
      3       2.5352      2.00000
      4       2.7626      2.00000
      5       6.2753      0.00000
      6       6.6303      0.00000
      7      14.7104      0.00000
      8      14.7734      0.00000

 k-point    72 :      -0.4375    0.4375    0.0000
  band No.  band energies     occupation 
      1      -2.2966      2.00000
      2      -2.0789      2.00000
      3       2.0798      2.00000
      4       2.8267      2.00000
      5       6.3790      0.00000
      6       7.3588      0.00000
      7      14.3216      0.00000
      8      14.6431      0.00000

 k-point    73 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.2236      2.00000
      2      -2.2236      2.00000
      3       2.7211      2.00000
      4       2.7211      2.00000
      5       6.2575      0.00000
      6       6.2575      0.00000
      7      15.2990      0.00000
      8      15.2990      0.00000

 k-point    74 :       0.1875    0.1250    0.0625
  band No.  band energies     occupation 
      1      -5.9126      2.00000
      2       3.5852      2.00000
      3       4.4494      2.00000
      4       5.0639      2.00000
      5       7.8489      0.00000
      6       8.6361      0.00000
      7       9.0069      0.00000
      8      10.1922      0.00000

 k-point    75 :       0.2500    0.1250    0.0625
  band No.  band energies     occupation 
      1      -5.6694      2.00000
      2       2.6424      2.00000
      3       4.0432      2.00000
      4       4.9081      2.00000
      5       8.0046      0.00000
      6       8.6308      0.00000
      7       9.3771      0.00000
      8      10.5817      0.00000

 k-point    76 :       0.3125    0.1250    0.0625
  band No.  band energies     occupation 
      1      -5.3370      2.00000
      2       1.6024      2.00000
      3       3.7748      2.00000
      4       4.6790      2.00000
      5       8.0224      0.00000
      6       8.7113      0.00000
      7       9.6098      0.00000
      8      10.8114      0.00000

 k-point    77 :       0.3750    0.1250    0.0625
  band No.  band energies     occupation 
      1      -4.9289      2.00000
      2       0.5986      2.00000
      3       3.5919      2.00000
      4       4.4452      2.00000
      5       7.9022      0.00000
      6       8.7824      0.00000
      7       9.6285      0.00000
      8      11.2970      0.00000

 k-point    78 :       0.4375    0.1250    0.0625
  band No.  band energies     occupation 
      1      -4.4758      2.00000
      2      -0.2963      2.00000
      3       3.4770      2.00000
      4       4.2486      2.00000
      5       7.7793      0.00000
      6       8.7524      0.00000
      7       9.5433      0.00000
      8      12.0702      0.00000

 k-point    79 :       0.5000    0.1250    0.0625
  band No.  band energies     occupation 
      1      -4.0579      2.00000
      2      -0.9844      2.00000
      3       3.4170      2.00000
      4       4.1169      2.00000
      5       7.6975      0.00000
      6       8.6985      0.00000
      7       9.4567      0.00000
      8      12.9624      0.00000

 k-point    80 :      -0.4375    0.1250    0.0625
  band No.  band energies     occupation 
      1      -3.8653      2.00000
      2      -1.2679      2.00000
      3       3.3991      2.00000
      4       4.0702      2.00000
      5       7.6693      0.00000
      6       8.6755      0.00000
      7       9.4225      0.00000
      8      13.4922      0.00000

 k-point    81 :       0.2500    0.1875    0.0625
  band No.  band energies     occupation 
      1      -5.5856      2.00000
      2       2.6801      2.00000
      3       3.8926      2.00000
      4       4.4353      2.00000
      5       7.4202      0.00000
      6       9.2764      0.00000
      7       9.9864      0.00000
      8      10.0332      0.00000

 k-point    82 :       0.3125    0.1875    0.0625
  band No.  band energies     occupation 
      1      -5.2826      2.00000
      2       1.8222      2.00000
      3       3.4835      2.00000
      4       4.2593      2.00000
      5       7.6206      0.00000
      6       9.2502      0.00000
      7       9.9251      0.00000
      8      10.3467      0.00000

 k-point    83 :       0.3750    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.8983      2.00000
      2       0.8902      2.00000
      3       3.2009      2.00000
      4       4.0395      2.00000
      5       7.7757      0.00000
      6       9.3095      0.00000
      7       9.9773      0.00000
      8      10.4910      0.00000

 k-point    84 :       0.4375    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.4550      2.00000
      2       0.0017      2.00000
      3       2.9905      2.00000
      4       3.8589      2.00000
      5       7.8067      0.00000
      6       9.2048      0.00000
      7      10.3745      0.00000
      8      10.6583      0.00000

 k-point    85 :       0.5000    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.0097      2.00000
      2      -0.7443      2.00000
      3       2.8265      2.00000
      4       3.7634      2.00000
      5       7.8161      0.00000
      6       9.0441      0.00000
      7      10.3129      0.00000
      8      11.5573      0.00000

 k-point    86 :      -0.4375    0.1875    0.0625
  band No.  band energies     occupation 
      1      -3.7129      2.00000
      2      -1.1792      2.00000
      3       2.7047      2.00000
      4       3.7684      2.00000
      5       7.8678      0.00000
      6       8.9179      0.00000
      7      10.2290      0.00000
      8      12.6418      0.00000

 k-point    87 :      -0.3750    0.1875    0.0625
  band No.  band energies     occupation 
      1      -3.7842      2.00000
      2      -1.0773      2.00000
      3       2.6356      2.00000
      4       3.8680      2.00000
      5       7.9767      0.00000
      6       8.8506      0.00000
      7      10.1837      0.00000
      8      12.9287      0.00000

 k-point    88 :      -0.3125    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.1584      2.00000
      2      -0.5061      2.00000
      3       2.6357      2.00000
      4       4.0464      2.00000
      5       8.1325      0.00000
      6       8.8414      0.00000
      7      10.1726      0.00000
      8      11.9055      0.00000

 k-point    89 :      -0.2500    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.6132      2.00000
      2       0.2975      2.00000
      3       2.7252      2.00000
      4       4.2819      2.00000
      5       8.3094      0.00000
      6       8.8454      0.00000
      7      10.1519      0.00000
      8      11.0591      0.00000

 k-point    90 :      -0.1875    0.1875    0.0625
  band No.  band energies     occupation 
      1      -5.0397      2.00000
      2       1.1850      2.00000
      3       2.9386      2.00000
      4       4.5429      2.00000
      5       8.4451      0.00000
      6       8.7561      0.00000
      7      10.0484      0.00000
      8      10.5316      0.00000

 k-point    91 :      -0.1250    0.1875    0.0625
  band No.  band energies     occupation 
      1      -5.3973      2.00000
      2       2.0158      2.00000
      3       3.3542      2.00000
      4       4.7780      2.00000
      5       8.2847      0.00000
      6       8.7147      0.00000
      7       9.7389      0.00000
      8      10.4449      0.00000

 k-point    92 :       0.3125    0.2500    0.0625
  band No.  band energies     occupation 
      1      -5.1325      2.00000
      2       1.7281      2.00000
      3       3.3991      2.00000
      4       3.8109      2.00000
      5       7.0229      0.00000
      6       8.8253      0.00000
      7      10.5381      0.00000
      8      11.0593      0.00000

 k-point    93 :       0.3750    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.7744      2.00000
      2       0.9795      2.00000
      3       2.9851      2.00000
      4       3.6231      2.00000
      5       7.2552      0.00000
      6       8.8076      0.00000
      7      10.4203      0.00000
      8      11.3991      0.00000

 k-point    94 :       0.4375    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.3473      2.00000
      2       0.1880      2.00000
      3       2.6324      2.00000
      4       3.4598      2.00000
      5       7.4111      0.00000
      6       9.2683      0.00000
      7      10.2134      0.00000
      8      11.4583      0.00000

 k-point    95 :       0.5000    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.8913      2.00000
      2      -0.5445      2.00000
      3       2.3325      2.00000
      4       3.3882      2.00000
      5       7.4747      0.00000
      6       9.9634      0.00000
      7      10.1565      0.00000
      8      11.3759      0.00000

 k-point    96 :      -0.4375    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.5180      2.00000
      2      -1.0709      2.00000
      3       2.0971      2.00000
      4       3.4185      2.00000
      5       7.5605      0.00000
      6       9.7952      0.00000
      7      11.2085      0.00000
      8      11.2659      0.00000

 k-point    97 :      -0.3750    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.4615      2.00000
      2      -1.1422      2.00000
      3       1.9447      2.00000
      4       3.5419      2.00000
      5       7.7130      0.00000
      6       9.6492      0.00000
      7      11.1661      0.00000
      8      12.3966      0.00000

 k-point    98 :      -0.3125    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.7743      2.00000
      2      -0.7100      2.00000
      3       1.8982      2.00000
      4       3.7437      2.00000
      5       7.9354      0.00000
      6       9.5403      0.00000
      7      11.0674      0.00000
      8      11.8472      0.00000

 k-point    99 :      -0.2500    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.2220      2.00000
      2      -0.0406      2.00000
      3       1.9967      2.00000
      4       4.0034      2.00000
      5       8.2077      0.00000
      6       9.4034      0.00000
      7      10.8042      0.00000
      8      11.0911      0.00000

 k-point   100 :      -0.1875    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.6611      2.00000
      2       0.6410      2.00000
      3       2.3175      2.00000
      4       4.2886      2.00000
      5       8.4774      0.00000
      6       9.0618      0.00000
      7      10.4563      0.00000
      8      10.6413      0.00000

 k-point   101 :       0.3750    0.3125    0.0625
  band No.  band energies     occupation 
      1      -4.5586      2.00000
      2       0.7387      2.00000
      3       3.0044      2.00000
      4       3.2903      2.00000
      5       6.7147      0.00000
      6       8.0262      0.00000
      7      11.5012      0.00000
      8      12.1832      0.00000

 k-point   102 :       0.4375    0.3125    0.0625
  band No.  band energies     occupation 
      1      -4.1522      2.00000
      2       0.0979      2.00000
      3       2.5748      2.00000
      4       3.1251      2.00000
      5       6.9706      0.00000
      6       8.1446      0.00000
      7      11.3510      0.00000
      8      12.5118      0.00000

 k-point   103 :       0.5000    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.6978      2.00000
      2      -0.5406      2.00000
      3       2.1277      2.00000
      4       3.0579      2.00000
      5       7.1058      0.00000
      6       8.7989      0.00000
      7      11.1356      0.00000
      8      12.5291      0.00000

 k-point   104 :      -0.4375    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.2746      2.00000
      2      -1.0735      2.00000
      3       1.7515      2.00000
      4       3.0940      2.00000
      5       7.2045      0.00000
      6       9.7801      0.00000
      7      10.9318      0.00000
      8      12.4251      0.00000

 k-point   105 :      -0.3750    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.1016      2.00000
      2      -1.2712      2.00000
      3       1.4973      2.00000
      4       3.2224      2.00000
      5       7.3626      0.00000
      6      10.6075      0.00000
      7      11.0811      0.00000
      8      12.2741      0.00000

 k-point   106 :      -0.3125    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.3455      2.00000
      2      -0.9806      2.00000
      3       1.4076      2.00000
      4       3.4308      2.00000
      5       7.5975      0.00000
      6      10.4928      0.00000
      7      11.7685      0.00000
      8      12.0846      0.00000

 k-point   107 :      -0.2500    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.7789      2.00000
      2      -0.4844      2.00000
      3       1.5487      2.00000
      4       3.7013      2.00000
      5       7.8957      0.00000
      6      10.1230      0.00000
      7      11.0636      0.00000
      8      11.7521      0.00000

 k-point   108 :       0.4375    0.3750    0.0625
  band No.  band energies     occupation 
      1      -3.8714      2.00000
      2      -0.2660      2.00000
      3       2.7249      2.00000
      4       2.9030      2.00000
      5       6.5286      0.00000
      6       7.3686      0.00000
      7      12.5304      0.00000
      8      13.3370      0.00000

 k-point   109 :       0.5000    0.3750    0.0625
  band No.  band energies     occupation 
      1      -3.4272      2.00000
      2      -0.8147      2.00000
      3       2.2800      2.00000
      4       2.8012      2.00000
      5       6.7871      0.00000
      6       7.6691      0.00000
      7      12.3523      0.00000
      8      13.6531      0.00000

 k-point   110 :      -0.4375    0.3750    0.0625
  band No.  band energies     occupation 
      1      -2.9761      2.00000
      2      -1.3067      2.00000
      3       1.7884      2.00000
      4       2.8302      2.00000
      5       6.9083      0.00000
      6       8.5186      0.00000
      7      12.1293      0.00000
      8      13.6067      0.00000

 k-point   111 :      -0.3750    0.3750    0.0625
  band No.  band energies     occupation 
      1      -2.7180      2.00000
      2      -1.5584      2.00000
      3       1.4146      2.00000
      4       2.9531      2.00000
      5       7.0604      0.00000
      6       9.6245      0.00000
      7      11.9048      0.00000
      8      13.0284      0.00000

 k-point   112 :      -0.3125    0.3750    0.0625
  band No.  band energies     occupation 
      1      -2.9271      2.00000
      2      -1.3397      2.00000
      3       1.2570      2.00000
      4       3.1584      2.00000
      5       7.2924      0.00000
      6      10.8130      0.00000
      7      11.5726      0.00000
      8      12.0901      0.00000

 k-point   113 :       0.5000    0.4375    0.0625
  band No.  band energies     occupation 
      1      -3.0815      2.00000
      2      -1.2566      2.00000
      3       2.5699      2.00000
      4       2.6551      2.00000
      5       6.4861      0.00000
      6       6.8942      0.00000
      7      13.6030      0.00000
      8      14.4753      0.00000

 k-point   114 :      -0.4375    0.4375    0.0625
  band No.  band energies     occupation 
      1      -2.6186      2.00000
      2      -1.7240      2.00000
      3       2.1265      2.00000
      4       2.6444      2.00000
      5       6.7029      0.00000
      6       7.4200      0.00000
      7      13.4077      0.00000
      8      14.3975      0.00000

 k-point   115 :      -0.3750    0.4375    0.0625
  band No.  band energies     occupation 
      1      -2.3843      2.00000
      2      -1.9146      2.00000
      3       1.6713      2.00000
      4       2.7564      2.00000
      5       6.8404      0.00000
      6       8.4262      0.00000
      7      13.0432      0.00000
      8      13.3635      0.00000

 k-point   116 :      -0.4375    0.5000    0.0625
  band No.  band energies     occupation 
      1      -2.2034      2.00000
      2      -2.2034      2.00000
      3       2.5452      2.00000
      4       2.5452      2.00000
      5       6.6034      0.00000
      6       6.6034      0.00000
      7      14.6558      0.00000
      8      14.6558      0.00000

 k-point   117 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.9537      2.00000
      2       1.2224      2.00000
      3       2.8652      2.00000
      4       4.0960      2.00000
      5       7.9193      0.00000
      6       9.2532      0.00000
      7       9.6904      0.00000
      8      10.8809      0.00000

 k-point   118 :       0.4375    0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.5488      2.00000
      2       0.4845      2.00000
      3       2.4763      2.00000
      4       3.8500      2.00000
      5       8.2128      0.00000
      6       9.2277      0.00000
      7       9.7353      0.00000
      8      11.2233      0.00000

 k-point   119 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.0964      2.00000
      2      -0.2765      2.00000
      3       2.2639      2.00000
      4       3.6175      2.00000
      5       8.3335      0.00000
      6       8.9931      0.00000
      7      10.4301      0.00000
      8      11.3216      0.00000

 k-point   120 :      -0.4375    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.6732      2.00000
      2      -0.9077      2.00000
      3       2.1612      2.00000
      4       3.4562      2.00000
      5       8.4078      0.00000
      6       8.7624      0.00000
      7      11.2528      0.00000
      8      11.5012      0.00000

 k-point   121 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.4739      2.00000
      2      -1.1796      2.00000
      3       2.1310      2.00000
      4       3.3987      2.00000
      5       8.4732      0.00000
      6       8.6355      0.00000
      7      11.2839      0.00000
      8      12.5156      0.00000

 k-point   122 :       0.4375    0.3125    0.1250
  band No.  band energies     occupation 
      1      -4.3945      2.00000
      2       0.4133      2.00000
      3       2.4864      2.00000
      4       3.4014      2.00000
      5       7.6262      0.00000
      6       8.7372      0.00000
      7      10.2338      0.00000
      8      12.0795      0.00000

 k-point   123 :       0.5000    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.9539      2.00000
      2      -0.2193      2.00000
      3       2.1205      2.00000
      4       3.1642      2.00000
      5       7.9334      0.00000
      6       9.1380      0.00000
      7       9.9793      0.00000
      8      12.4274      0.00000

 k-point   124 :      -0.4375    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.5047      2.00000
      2      -0.8224      2.00000
      3       1.8671      2.00000
      4       3.0136      2.00000
      5       8.0639      0.00000
      6       9.6547      0.00000
      7      10.0916      0.00000
      8      12.4944      0.00000

 k-point   125 :      -0.3750    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.1995      2.00000
      2      -1.2018      2.00000
      3       1.7040      2.00000
      4       2.9892      2.00000
      5       8.1997      0.00000
      6       9.4648      0.00000
      7      11.1748      0.00000
      8      12.4374      0.00000

 k-point   126 :      -0.3125    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.2861      2.00000
      2      -1.0936      2.00000
      3       1.6377      2.00000
      4       3.0903      2.00000
      5       8.3985      0.00000
      6       9.2963      0.00000
      7      11.4197      0.00000
      8      12.4070      0.00000

 k-point   127 :      -0.2500    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.6756      2.00000
      2      -0.6023      2.00000
      3       1.7032      2.00000
      4       3.2949      2.00000
      5       8.6611      0.00000
      6       9.1405      0.00000
      7      10.4029      0.00000
      8      12.3040      0.00000

 k-point   128 :      -0.1875    0.3125    0.1250
  band No.  band energies     occupation 
      1      -4.1296      2.00000
      2      -0.0213      2.00000
      3       1.9635      2.00000
      4       3.5678      2.00000
      5       8.8025      0.00000
      6       8.9624      0.00000
      7       9.7848      0.00000
      8      11.9260      0.00000

 k-point   129 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.7300      2.00000
      2      -0.4266      2.00000
      3       2.2379      2.00000
      4       2.8226      2.00000
      5       7.4406      0.00000
      6       8.1458      0.00000
      7      11.1198      0.00000
      8      13.3013      0.00000

 k-point   130 :      -0.4375    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.2726      2.00000
      2      -0.9520      2.00000
      3       1.8836      2.00000
      4       2.6390      2.00000
      5       7.7338      0.00000
      6       8.7359      0.00000
      7      10.8610      0.00000
      8      13.6235      0.00000

 k-point   131 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.8900      2.00000
      2      -1.3626      2.00000
      3       1.5692      2.00000
      4       2.6298      2.00000
      5       7.8786      0.00000
      6       9.7409      0.00000
      7      10.6500      0.00000
      8      12.7733      0.00000

 k-point   132 :      -0.3125    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.8711      2.00000
      2      -1.3750      2.00000
      3       1.3864      2.00000
      4       2.7578      2.00000
      5       8.0742      0.00000
      6      10.2938      0.00000
      7      11.0644      0.00000
      8      11.5815      0.00000

 k-point   133 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.2292      2.00000
      2      -1.0082      2.00000
      3       1.4097      2.00000
      4       2.9905      2.00000
      5       8.3409      0.00000
      6       9.9746      0.00000
      7      10.6137      0.00000
      8      12.3987      0.00000

 k-point   134 :      -0.4375    0.4375    0.1250
  band No.  band energies     occupation 
      1      -2.9753      2.00000
      2      -1.2913      2.00000
      3       2.1340      2.00000
      4       2.4148      2.00000
      5       7.3848      0.00000
      6       7.7252      0.00000
      7      12.1031      0.00000
      8      14.1874      0.00000

 k-point   135 :      -0.3750    0.4375    0.1250
  band No.  band energies     occupation 
      1      -2.5419      2.00000
      2      -1.7049      2.00000
      3       1.7679      2.00000
      4       2.3579      2.00000
      5       7.6313      0.00000
      6       8.5345      0.00000
      7      11.8515      0.00000
      8      12.9492      0.00000

 k-point   136 :      -0.3125    0.4375    0.1250
  band No.  band energies     occupation 
      1      -2.4973      2.00000
      2      -1.7215      2.00000
      3       1.4537      2.00000
      4       2.5041      2.00000
      5       7.8145      0.00000
      6       9.6739      0.00000
      7      11.5261      0.00000
      8      11.7897      0.00000

 k-point   137 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -2.1525      2.00000
      2      -2.1525      2.00000
      3       2.1884      2.00000
      4       2.1884      2.00000
      5       7.4752      0.00000
      6       7.4752      0.00000
      7      13.1691      0.00000
      8      13.1691      0.00000

 k-point   138 :      -0.4375    0.3750    0.1875
  band No.  band energies     occupation 
      1      -3.5081      2.00000
      2      -0.6872      2.00000
      3       1.7588      2.00000
      4       2.8456      2.00000
      5       8.6308      0.00000
      6       9.2127      0.00000
      7       9.7250      0.00000
      8      13.2439      0.00000

 k-point   139 :      -0.3750    0.3750    0.1875
  band No.  band energies     occupation 
      1      -3.0730      2.00000
      2      -1.1543      2.00000
      3       1.5641      2.00000
      4       2.6143      2.00000
      5       8.9380      0.00000
      6       9.3548      0.00000
      7      10.1036      0.00000
      8      12.5597      0.00000

 k-point   140 :      -0.3125    0.3750    0.1875
  band No.  band energies     occupation 
      1      -2.8505      2.00000
      2      -1.3921      2.00000
      3       1.5057      2.00000
      4       2.5304      2.00000
      5       9.0311      0.00000
      6       9.2385      0.00000
      7      11.0636      0.00000
      8      11.4421      0.00000

 k-point   141 :      -0.3750    0.4375    0.1875
  band No.  band energies     occupation 
      1      -2.8203      2.00000
      2      -1.3789      2.00000
      3       1.7262      2.00000
      4       2.2648      2.00000
      5       8.5729      0.00000
      6       8.8595      0.00000
      7      10.5896      0.00000
      8      12.7223      0.00000

 k-point   142 :      -0.3125    0.4375    0.1875
  band No.  band energies     occupation 
      1      -2.4815      2.00000
      2      -1.6960      2.00000
      3       1.5739      2.00000
      4       2.1486      2.00000
      5       8.8418      0.00000
      6       9.7630      0.00000
      7      10.4158      0.00000
      8      11.4121      0.00000

 k-point   143 :      -0.2500    0.4375    0.1875
  band No.  band energies     occupation 
      1      -2.6488      2.00000
      2      -1.5300      2.00000
      3       1.4772      2.00000
      4       2.3006      2.00000
      5       9.0513      0.00000
      6       9.8972      0.00000
      7      10.3185      0.00000
      8      11.2370      0.00000

 k-point   144 :      -0.3125    0.5000    0.1875
  band No.  band energies     occupation 
      1      -2.0983      2.00000
      2      -2.0983      2.00000
      3       1.8889      2.00000
      4       1.8889      2.00000
      5       8.6453      0.00000
      6       8.6453      0.00000
      7      11.6010      0.00000
      8      11.6010      0.00000

 k-point   145 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -2.0748      2.00000
      2      -2.0748      2.00000
      3       1.7756      2.00000
      4       1.7756      2.00000
      5       9.7516      0.00000
      6       9.7516      0.00000
      7      10.3627      0.00000
      8      10.3627      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 18.453  25.745   0.000   0.000   0.000   0.000   0.000   0.000
 25.745  35.923   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.182  -0.000  -0.000   7.793  -0.000  -0.000
  0.000   0.000  -0.000   4.182  -0.000  -0.000   7.793  -0.000
  0.000   0.000  -0.000  -0.000   4.182  -0.000  -0.000   7.793
  0.000   0.000   7.793  -0.000  -0.000  14.534  -0.000  -0.000
  0.000   0.000  -0.000   7.793  -0.000  -0.000  14.534  -0.000
  0.000   0.000  -0.000  -0.000   7.793  -0.000  -0.000  14.534
 total augmentation occupancy for first ion, spin component:           1
  5.407  -1.998  -0.000   0.000   0.000   0.000  -0.000   0.000
 -1.998   0.856   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   2.850   0.000   0.000  -0.633  -0.000  -0.000
  0.000  -0.000   0.000   2.850   0.000  -0.000  -0.633  -0.000
  0.000   0.000   0.000   0.000   2.850  -0.000  -0.000  -0.633
  0.000   0.000  -0.633  -0.000  -0.000   0.149   0.000   0.000
 -0.000   0.000  -0.000  -0.633  -0.000   0.000   0.149   0.000
  0.000  -0.000  -0.000  -0.000  -0.633   0.000   0.000   0.149


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


    CHARGE:  cpu time    0.0299: real time    0.0301
    FORLOC:  cpu time    0.0004: real time    0.0004
    FORNL :  cpu time    0.0172: real time    0.0173
    STRESS:  cpu time    0.1916: real time    0.1932
    FORCOR:  cpu time    0.0120: real time    0.0121
    FORHAR:  cpu time    0.0028: real time    0.0028
    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     3.24798     3.24798     3.24798
  Ewald     -75.30062   -75.30062   -75.30062     0.00000    -0.00000    -0.00000
  Hartree     5.11219     5.11219     5.11219     0.00000     0.00000     0.00000
  E(xc)     -25.16648   -25.16648   -25.16648     0.00000     0.00000     0.00000
  Local     -29.71590   -29.71591   -29.71590     0.00000     0.00000     0.00001
  n-local    73.65190    76.95272    81.07085    -0.90848    -0.95569    -0.01388
  augment   -11.64936   -11.64936   -11.64937    -0.00000    -0.00000    -0.00001
  Kinetic    52.65133    54.71469    60.44021     0.79770     1.20904    -0.55284
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.31163    -0.31163    -0.31163     0.00000    -0.00000     0.00000
  in kB     -12.04319   -12.04319   -12.04319     0.00000    -0.00000     0.00000
  external pressure =      -12.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       41.46
      direct lattice vectors                 reciprocal lattice vectors
     3.364362474  0.000000000  1.942415580     0.297233133 -0.105087782 -0.000000000
     1.121454158  3.171951360  1.942415580    -0.000000000  0.315263346 -0.000000000
     0.000000000  0.000000000  3.884831160    -0.148616567 -0.105087782  0.257411444

  length of vectors
     3.884831160  3.884831160  3.884831160     0.315263346  0.315263346  0.315263346


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.298E-08 0.211E-08 0.681E-08   -.704E-14 0.149E-13 0.147E-13   0.578E-17 -.391E-16 -.171E-16   -.213E-09 -.151E-09 -.369E-09
   -.298E-08 -.211E-08 -.681E-08   0.717E-14 -.148E-13 -.146E-13   -.162E-16 0.402E-16 0.226E-16   0.213E-09 0.151E-09 0.369E-09
 -----------------------------------------------------------------------------------------------
   -.337E-13 0.380E-13 0.114E-12   0.128E-15 0.434E-16 0.162E-15   -.104E-16 0.106E-17 0.544E-17   -.926E-15 -.231E-14 0.758E-14


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000     -0.00000         0.000000     -0.000000     -0.000000
      1.12145      0.79299      1.94242        -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  =       -10.84738046 eV

  energy  without entropy=      -10.84738046  energy(sigma->0) =      -10.84738046

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2671582E-02-0.267E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.2619683E+01 0.262E+01


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


    POTLOK:  cpu time    0.0361: real time    0.0364


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


 Steepest descent step on ions:
 trial-energy change:   -0.002672  1 .order   -0.002942   -0.016725    0.010841
  (g-gl).g = 0.167E-01      g.g   = 0.167E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.924E-50   g(Stress)= 0.167E-01 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.59251  (harmonic =   0.60673) maximal distance =0.00000000
 next E    =   -10.849608   (d E  =  -0.00490)


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


    WAVPRE:  cpu time    0.0016: real time    0.0028
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0140: real time    0.0141
    ORTHCH:  cpu time    0.0311: real time    0.0314
     LOOP+:  cpu time    3.2276: real time    3.2587


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


    POTLOK:  cpu time    0.0127: real time    0.0131
    SETDIJ:  cpu time    0.0232: real time    0.0234
     EDDAV:  cpu time    0.4330: real time    0.4366
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0299: real time    0.0302
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4994: real time    0.5038

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.3295247E-02  (-0.4330276E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4571947 magnetization 

 Broyden mixing:
  rms(total) = 0.19982E-01    rms(broyden)= 0.19981E-01
  rms(prec ) = 0.50159E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196449
  -Hartree energ DENC   =       -15.40875207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05372690
  PAW double counting   =       802.98149324     -767.98885030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.15570944
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85067543 eV

  energy without entropy =      -10.85067543  energy(sigma->0) =      -10.85067543


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




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


    POTLOK:  cpu time    0.0127: real time    0.0131
    SETDIJ:  cpu time    0.0224: real time    0.0226
     EDDAV:  cpu time    0.4658: real time    0.4698
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0292: real time    0.0295
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.5310: real time    0.5358

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.7206780E-03  (-0.6076944E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4576084 magnetization 

 Broyden mixing:
  rms(total) = 0.12082E-01    rms(broyden)= 0.12082E-01
  rms(prec ) = 0.28960E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4946
  2.4946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196449
  -Hartree energ DENC   =       -15.30300137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05709999
  PAW double counting   =       816.53744295     -781.54767477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.05692726
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84995475 eV

  energy without entropy =      -10.84995475  energy(sigma->0) =      -10.84995475


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




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


    POTLOK:  cpu time    0.0185: real time    0.0189
    SETDIJ:  cpu time    0.0224: real time    0.0226
     EDDAV:  cpu time    0.4522: real time    0.4558
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0336: real time    0.0339
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.5275: real time    0.5320

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.3687064E-03  (-0.7930354E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4584400 magnetization 

 Broyden mixing:
  rms(total) = 0.39460E-02    rms(broyden)= 0.39460E-02
  rms(prec ) = 0.43971E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3538
  2.2589  0.4486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196449
  -Hartree energ DENC   =       -15.16544586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05970501
  PAW double counting   =       836.92894672     -801.94514530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.92831225
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84958605 eV

  energy without entropy =      -10.84958605  energy(sigma->0) =      -10.84958605


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




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


    POTLOK:  cpu time    0.0167: real time    0.0171
    SETDIJ:  cpu time    0.0233: real time    0.0236
     EDDAV:  cpu time    0.5637: real time    0.5685
       DOS:  cpu time    0.0003: real time    0.0004
    CHARGE:  cpu time    0.0302: real time    0.0305
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6346: real time    0.6404

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.1128099E-05  (-0.8061082E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4584382 magnetization 

 Broyden mixing:
  rms(total) = 0.35229E-02    rms(broyden)= 0.35229E-02
  rms(prec ) = 0.38734E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9924
  1.4320  2.7144  1.8309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196449
  -Hartree energ DENC   =       -15.16798802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05931266
  PAW double counting   =       835.32881352     -800.34556450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.93101332
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84958718 eV

  energy without entropy =      -10.84958718  energy(sigma->0) =      -10.84958718


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




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


    POTLOK:  cpu time    0.0110: real time    0.0114
    SETDIJ:  cpu time    0.0233: real time    0.0235
     EDDAV:  cpu time    0.4013: real time    0.4046
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0283: real time    0.0285
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4646: real time    0.4687

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2506217E-05  (-0.2010690E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4584492 magnetization 

 Broyden mixing:
  rms(total) = 0.88258E-03    rms(broyden)= 0.88258E-03
  rms(prec ) = 0.90038E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7367
  2.6766  2.2350  1.0176  1.0176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196449
  -Hartree energ DENC   =       -15.16810070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05802363
  PAW double counting   =       827.54675798     -792.56612199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.93244750
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84958968 eV

  energy without entropy =      -10.84958968  energy(sigma->0) =      -10.84958968


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




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


    POTLOK:  cpu time    0.0121: real time    0.0124
    SETDIJ:  cpu time    0.0231: real time    0.0233
     EDDAV:  cpu time    0.2715: real time    0.2737
       DOS:  cpu time    0.0002: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3070: real time    0.3097

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1069324E-06  (-0.2161128E-08)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4584492 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196449
  -Hartree energ DENC   =       -15.16826060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05806022
  PAW double counting   =       828.30953786     -793.32877692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.93251914
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84958958 eV

  energy without entropy =      -10.84958958  energy(sigma->0) =      -10.84958958


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4794       2 -83.4794



 E-fermi :   5.8773     XC(G=0):  -9.3283     alpha+bet :-11.7344


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1980      2.00000
      2       5.6182      2.00000
      3       5.6182      2.00000
      4       5.6182      2.00000
      5       8.1756      0.00000
      6       8.1756      0.00000
      7       8.1756      0.00000
      8       8.7545      0.00000

 k-point     2 :       0.0625    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1477      2.00000
      2       5.0872      2.00000
      3       5.5358      2.00000
      4       5.5358      2.00000
      5       8.2154      0.00000
      6       8.2967      0.00000
      7       8.2967      0.00000
      8       9.1601      0.00000

 k-point     3 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9975      2.00000
      2       4.0275      2.00000
      3       5.3357      2.00000
      4       5.3357      2.00000
      5       8.0625      0.00000
      6       8.5912      0.00000
      7       8.5912      0.00000
      8      10.1530      0.00000

 k-point     4 :       0.1875    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7505      2.00000
      2       2.8673      2.00000
      3       5.0977      2.00000
      4       5.0977      2.00000
      5       7.8220      0.00000
      6       8.9105      0.00000
      7       8.9105      0.00000
      8      11.2744      0.00000

 k-point     5 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4130      2.00000
      2       1.7315      2.00000
      3       4.8730      2.00000
      4       4.8730      2.00000
      5       7.5787      0.00000
      6       9.1092      0.00000
      7       9.1092      0.00000
      8      12.3714      0.00000

 k-point     6 :       0.3125    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9985      2.00000
      2       0.6748      2.00000
      3       4.6869      2.00000
      4       4.6869      2.00000
      5       7.3703      0.00000
      6       9.1389      0.00000
      7       9.1389      0.00000
      8      13.2558      0.00000

 k-point     7 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.5383      2.00000
      2      -0.2532      2.00000
      3       4.5502      2.00000
      4       4.5502      2.00000
      5       7.2143      0.00000
      6       9.0720      0.00000
      7       9.0720      0.00000
      8      13.4571      0.00000

 k-point     8 :       0.4375    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.1141      2.00000
      2      -0.9611      2.00000
      3       4.4673      2.00000
      4       4.4673      2.00000
      5       7.1184      0.00000
      6       8.9981      0.00000
      7       8.9981      0.00000
      8      13.3668      0.00000

 k-point     9 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9188      2.00000
      2      -1.2514      2.00000
      3       4.4395      2.00000
      4       4.4395      2.00000
      5       7.0862      0.00000
      6       8.9687      0.00000
      7       8.9687      0.00000
      8      13.3216      0.00000

 k-point    10 :       0.0625    0.0625    0.0000
  band No.  band energies     occupation 
      1      -6.1309      2.00000
      2       5.1865      2.00000
      3       5.3628      2.00000
      4       5.3628      2.00000
      5       8.0173      0.00000
      6       8.5137      0.00000
      7       8.5137      0.00000
      8       9.1677      0.00000

 k-point    11 :       0.1250    0.0625    0.0000
  band No.  band energies     occupation 
      1      -6.0138      2.00000
      2       4.3376      2.00000
      3       5.1123      2.00000
      4       5.2701      2.00000
      5       8.0119      0.00000
      6       8.5828      0.00000
      7       8.8731      0.00000
      8       9.8967      0.00000

 k-point    12 :       0.1875    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.7987      2.00000
      2       3.2299      2.00000
      3       4.8559      2.00000
      4       5.0790      2.00000
      5       8.0829      0.00000
      6       8.5783      0.00000
      7       9.2419      0.00000
      8      10.7899      0.00000

 k-point    13 :       0.2500    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.4906      2.00000
      2       2.1004      2.00000
      3       4.6339      2.00000
      4       4.8303      2.00000
      5       7.9486      0.00000
      6       8.7691      0.00000
      7       9.4822      0.00000
      8      11.3418      0.00000

 k-point    14 :       0.3125    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.0997      2.00000
      2       1.0249      2.00000
      3       4.4657      2.00000
      4       4.5838      2.00000
      5       7.7575      0.00000
      6       8.8969      0.00000
      7       9.5240      0.00000
      8      11.8262      0.00000

 k-point    15 :       0.3750    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.6493      2.00000
      2       0.0545      2.00000
      3       4.3597      2.00000
      4       4.3688      2.00000
      5       7.5940      0.00000
      6       8.9052      0.00000
      7       9.4243      0.00000
      8      12.5232      0.00000

 k-point    16 :       0.4375    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.1980      2.00000
      2      -0.7385      2.00000
      3       4.1996      2.00000
      4       4.3179      2.00000
      5       7.4813      0.00000
      6       8.8830      0.00000
      7       9.2830      0.00000
      8      13.2287      0.00000

 k-point    17 :       0.5000    0.0625    0.0000
  band No.  band energies     occupation 
      1      -3.8979      2.00000
      2      -1.1951      2.00000
      3       4.0840      2.00000
      4       4.3392      2.00000
      5       7.4279      0.00000
      6       8.8977      0.00000
      7       9.1666      0.00000
      8      13.4771      0.00000

 k-point    18 :      -0.4375    0.0625    0.0000
  band No.  band energies     occupation 
      1      -3.9664      2.00000
      2      -1.0950      2.00000
      3       4.0276      2.00000
      4       4.4203      2.00000
      5       7.4367      0.00000
      6       8.9737      0.00000
      7       9.1032      0.00000
      8      13.5096      0.00000

 k-point    19 :      -0.3750    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.3425      2.00000
      2      -0.4998      2.00000
      3       4.0347      2.00000
      4       4.5560      2.00000
      5       7.5079      0.00000
      6       9.0904      0.00000
      7       9.1040      0.00000
      8      13.4055      0.00000

 k-point    20 :      -0.3125    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.8042      2.00000
      2       0.3642      2.00000
      3       4.1083      2.00000
      4       4.7395      2.00000
      5       7.6385      0.00000
      6       9.0915      0.00000
      7       9.2474      0.00000
      8      12.8820      0.00000

 k-point    21 :      -0.2500    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.2386      2.00000
      2       1.3749      2.00000
      3       4.2499      2.00000
      4       4.9602      2.00000
      5       7.8219      0.00000
      6       9.0293      0.00000
      7       9.3135      0.00000
      8      12.1634      0.00000

 k-point    22 :      -0.1875    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.6035      2.00000
      2       2.4705      2.00000
      3       4.4588      2.00000
      4       5.1989      2.00000
      5       8.0430      0.00000
      6       8.8307      0.00000
      7       9.1803      0.00000
      8      11.4551      0.00000

 k-point    23 :      -0.1250    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.8813      2.00000
      2       3.5875      2.00000
      3       4.7348      2.00000
      4       5.4189      2.00000
      5       8.2685      0.00000
      6       8.5399      0.00000
      7       8.8293      0.00000
      8      10.6285      0.00000

 k-point    24 :      -0.0625    0.0625    0.0000
  band No.  band energies     occupation 
      1      -6.0640      2.00000
      2       4.5689      2.00000
      3       5.1062      2.00000
      4       5.5549      2.00000
      5       8.3139      0.00000
      6       8.4124      0.00000
      7       8.4205      0.00000
      8       9.7322      0.00000

 k-point    25 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9299      2.00000
      2       4.2663      2.00000
      3       4.8315      2.00000
      4       4.8315      2.00000
      5       7.6343      0.00000
      6       9.2910      0.00000
      7       9.2910      0.00000
      8       9.8406      0.00000

 k-point    26 :       0.1875    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7473      2.00000
      2       3.4457      2.00000
      3       4.5584      2.00000
      4       4.6412      2.00000
      5       7.5931      0.00000
      6       9.3384      0.00000
      7       9.7270      0.00000
      8      10.2407      0.00000

 k-point    27 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4698      2.00000
      2       2.4123      2.00000
      3       4.3291      2.00000
      4       4.3929      2.00000
      5       7.7639      0.00000
      6       9.2447      0.00000
      7      10.0469      0.00000
      8      10.3582      0.00000

 k-point    28 :       0.3125    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1053      2.00000
      2       1.3687      2.00000
      3       4.0962      2.00000
      4       4.1616      2.00000
      5       7.8705      0.00000
      6       9.2438      0.00000
      7      10.1492      0.00000
      8      10.5118      0.00000

 k-point    29 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6711      2.00000
      2       0.3900      2.00000
      3       3.8095      2.00000
      4       4.0641      2.00000
      5       7.8472      0.00000
      6       9.2121      0.00000
      7      10.0610      0.00000
      8      11.0589      0.00000

 k-point    30 :       0.4375    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2090      2.00000
      2      -0.4550      2.00000
      3       3.5630      2.00000
      4       4.0393      2.00000
      5       7.7960      0.00000
      6       9.1443      0.00000
      7       9.8879      0.00000
      8      11.9231      0.00000

 k-point    31 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.8319      2.00000
      2      -1.0407      2.00000
      3       3.3724      2.00000
      4       4.0861      2.00000
      5       7.7823      0.00000
      6       9.1079      0.00000
      7       9.7126      0.00000
      8      12.9247      0.00000

 k-point    32 :      -0.4375    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7652      2.00000
      2      -1.1357      2.00000
      3       3.2478      2.00000
      4       4.2005      2.00000
      5       7.8277      0.00000
      6       9.1340      0.00000
      7       9.5753      0.00000
      8      13.7571      0.00000

 k-point    33 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.0692      2.00000
      2      -0.6794      2.00000
      3       3.1972      2.00000
      4       4.3754      2.00000
      5       7.9319      0.00000
      6       9.2270      0.00000
      7       9.4831      0.00000
      8      13.4477      0.00000

 k-point    34 :      -0.3125    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5215      2.00000
      2       0.1002      2.00000
      3       3.2281      2.00000
      4       4.5999      2.00000
      5       8.0859      0.00000
      6       9.3625      0.00000
      7       9.4083      0.00000
      8      12.6169      0.00000

 k-point    35 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9711      2.00000
      2       1.0364      2.00000
      3       3.3514      2.00000
      4       4.8567      2.00000
      5       8.2752      0.00000
      6       9.2806      0.00000
      7       9.4548      0.00000
      8      11.8314      0.00000

 k-point    36 :      -0.1875    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3606      2.00000
      2       2.0310      2.00000
      3       3.5921      2.00000
      4       5.1164      2.00000
      5       8.4748      0.00000
      6       9.0326      0.00000
      7       9.3231      0.00000
      8      11.3243      0.00000

 k-point    37 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6674      2.00000
      2       2.9437      2.00000
      3       4.0288      2.00000
      4       5.3284      2.00000
      5       8.5882      0.00000
      6       8.7281      0.00000
      7       8.9500      0.00000
      8      11.0504      0.00000

 k-point    38 :       0.1875    0.1875    0.0000
  band No.  band energies     occupation 
      1      -5.5970      2.00000
      2       3.2027      2.00000
      3       4.2701      2.00000
      4       4.2701      2.00000
      5       7.1829      0.00000
      6       9.6291      0.00000
      7      10.2553      0.00000
      8      10.2553      0.00000

 k-point    39 :       0.2500    0.1875    0.0000
  band No.  band energies     occupation 
      1      -5.3507      2.00000
      2       2.4743      2.00000
      3       3.9960      2.00000
      4       4.0275      2.00000
      5       7.1569      0.00000
      6       9.2994      0.00000
      7      10.5339      0.00000
      8      10.6966      0.00000

 k-point    40 :       0.3125    0.1875    0.0000
  band No.  band energies     occupation 
      1      -5.0144      2.00000
      2       1.5784      2.00000
      3       3.6450      2.00000
      4       3.8496      2.00000
      5       7.3517      0.00000
      6       9.2529      0.00000
      7      10.4699      0.00000
      8      10.9153      0.00000

 k-point    41 :       0.3750    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.6010      2.00000
      2       0.6653      2.00000
      3       3.2726      2.00000
      4       3.7455      2.00000
      5       7.4769      0.00000
      6       9.6628      0.00000
      7      10.3119      0.00000
      8      10.8881      0.00000

 k-point    42 :       0.4375    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.1404      2.00000
      2      -0.1773      2.00000
      3       2.9362      2.00000
      4       3.7189      2.00000
      5       7.5055      0.00000
      6      10.1535      0.00000
      7      10.4686      0.00000
      8      10.7198      0.00000

 k-point    43 :       0.5000    0.1875    0.0000
  band No.  band energies     occupation 
      1      -3.7133      2.00000
      2      -0.8396      2.00000
      3       2.6632      2.00000
      4       3.7696      2.00000
      5       7.5443      0.00000
      6      10.0376      0.00000
      7      10.5144      0.00000
      8      11.5006      0.00000

 k-point    44 :      -0.4375    0.1875    0.0000
  band No.  band energies     occupation 
      1      -3.5200      2.00000
      2      -1.1078      2.00000
      3       2.4689      2.00000
      4       3.8942      2.00000
      5       7.6465      0.00000
      6       9.9730      0.00000
      7      10.3268      0.00000
      8      12.6651      0.00000

 k-point    45 :      -0.3750    0.1875    0.0000
  band No.  band energies     occupation 
      1      -3.7287      2.00000
      2      -0.8115      2.00000
      3       2.3653      2.00000
      4       4.0860      2.00000
      5       7.8218      0.00000
      6       9.9645      0.00000
      7      10.1709      0.00000
      8      13.4553      0.00000

 k-point    46 :      -0.3125    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.1592      2.00000
      2      -0.1421      2.00000
      3       2.3694      2.00000
      4       4.3328      2.00000
      5       8.0577      0.00000
      6       9.9978      0.00000
      7      10.0181      0.00000
      8      12.4519      0.00000

 k-point    47 :      -0.2500    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.6178      2.00000
      2       0.6688      2.00000
      3       2.5168      2.00000
      4       4.6143      2.00000
      5       8.3206      0.00000
      6       9.7853      0.00000
      7       9.9891      0.00000
      8      11.6082      0.00000

 k-point    48 :      -0.1875    0.1875    0.0000
  band No.  band energies     occupation 
      1      -5.0278      2.00000
      2       1.4447      2.00000
      3       2.8942      2.00000
      4       4.8952      2.00000
      5       8.5343      0.00000
      6       9.4152      0.00000
      7       9.7091      0.00000
      8      11.2357      0.00000

 k-point    49 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1353      2.00000
      2       2.0999      2.00000
      3       3.7692      2.00000
      4       3.7692      2.00000
      5       6.7701      0.00000
      6       8.7549      0.00000
      7      11.3094      0.00000
      8      11.3094      0.00000

 k-point    50 :       0.3125    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8281      2.00000
      2       1.4493      2.00000
      3       3.4541      2.00000
      4       3.5752      2.00000
      5       6.7863      0.00000
      6       8.4376      0.00000
      7      11.5796      0.00000
      8      11.7218      0.00000

 k-point    51 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4387      2.00000
      2       0.7028      2.00000
      3       3.0031      2.00000
      4       3.4561      2.00000
      5       6.9897      0.00000
      6       8.5222      0.00000
      7      11.5286      0.00000
      8      11.8270      0.00000

 k-point    52 :       0.4375    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9883      2.00000
      2      -0.0471      2.00000
      3       2.5442      2.00000
      4       3.4168      2.00000
      5       7.0962      0.00000
      6       9.1175      0.00000
      7      11.3924      0.00000
      8      11.7064      0.00000

 k-point    53 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.5335      2.00000
      2      -0.7059      2.00000
      3       2.1550      2.00000
      4       3.4581      2.00000
      5       7.1605      0.00000
      6      10.0513      0.00000
      7      11.2664      0.00000
      8      11.4968      0.00000

 k-point    54 :      -0.4375    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2358      2.00000
      2      -1.0903      2.00000
      3       1.8687      2.00000
      4       3.5776      2.00000
      5       7.2780      0.00000
      6      10.9664      0.00000
      7      11.2763      0.00000
      8      11.3831      0.00000

 k-point    55 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3363      2.00000
      2      -0.9559      2.00000
      3       1.7075      2.00000
      4       3.7694      2.00000
      5       7.4749      0.00000
      6      11.0213      0.00000
      7      11.0624      0.00000
      8      12.5036      0.00000

 k-point    56 :      -0.3125    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7336      2.00000
      2      -0.4292      2.00000
      3       1.7081      2.00000
      4       4.0221      2.00000
      5       7.7452      0.00000
      6      10.8028      0.00000
      7      10.9749      0.00000
      8      12.3768      0.00000

 k-point    57 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1935      2.00000
      2       0.1785      2.00000
      3       1.9483      2.00000
      4       4.3157      2.00000
      5       8.0570      0.00000
      6      10.3683      0.00000
      7      10.7031      0.00000
      8      11.6616      0.00000

 k-point    58 :       0.3125    0.3125    0.0000
  band No.  band energies     occupation 
      1      -4.5496      2.00000
      2       0.9935      2.00000
      3       3.3625      2.00000
      4       3.3625      2.00000
      5       6.4545      0.00000
      6       7.8939      0.00000
      7      12.4157      0.00000
      8      12.4157      0.00000

 k-point    59 :       0.3750    0.3125    0.0000
  band No.  band energies     occupation 
      1      -4.1856      2.00000
      2       0.4011      2.00000
      3       3.0438      2.00000
      4       3.2243      2.00000
      5       6.5242      0.00000
      6       7.6749      0.00000
      7      12.7062      0.00000
      8      12.7827      0.00000

 k-point    60 :       0.4375    0.3125    0.0000
  band No.  band energies     occupation 
      1      -3.7515      2.00000
      2      -0.2201      2.00000
      3       2.5361      2.00000
      4       3.1665      2.00000
      5       6.7169      0.00000
      6       7.9525      0.00000
      7      12.6739      0.00000
      8      12.7884      0.00000

 k-point    61 :       0.5000    0.3125    0.0000
  band No.  band energies     occupation 
      1      -3.2858      2.00000
      2      -0.8038      2.00000
      3       2.0216      2.00000
      4       3.1910      2.00000
      5       6.8131      0.00000
      6       8.7444      0.00000
      7      12.5509      0.00000
      8      12.6081      0.00000

 k-point    62 :      -0.4375    0.3125    0.0000
  band No.  band energies     occupation 
      1      -2.9125      2.00000
      2      -1.2227      2.00000
      3       1.6113      2.00000
      4       3.2966      2.00000
      5       6.9318      0.00000
      6       9.8107      0.00000
      7      12.3650      0.00000
      8      12.4276      0.00000

 k-point    63 :      -0.3750    0.3125    0.0000
  band No.  band energies     occupation 
      1      -2.9166      2.00000
      2      -1.2068      2.00000
      3       1.3715      2.00000
      4       3.4783      2.00000
      5       7.1299      0.00000
      6      11.0054      0.00000
      7      12.0692      0.00000
      8      12.3476      0.00000

 k-point    64 :      -0.3125    0.3125    0.0000
  band No.  band energies     occupation 
      1      -3.2820      2.00000
      2      -0.8233      2.00000
      3       1.3745      2.00000
      4       3.7262      2.00000
      5       7.4096      0.00000
      6      11.5740      0.00000
      7      11.7904      0.00000
      8      12.5519      0.00000

 k-point    65 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.8465      2.00000
      2      -0.0943      2.00000
      3       3.0650      2.00000
      4       3.0650      2.00000
      5       6.2690      0.00000
      6       7.1946      0.00000
      7      13.5576      0.00000
      8      13.5576      0.00000

 k-point    66 :       0.4375    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.4318      2.00000
      2      -0.6385      2.00000
      3       2.7699      2.00000
      4       2.9858      2.00000
      5       6.3934      0.00000
      6       7.1001      0.00000
      7      13.8662      0.00000
      8      13.8733      0.00000

 k-point    67 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9670      2.00000
      2      -1.1610      2.00000
      3       2.2592      2.00000
      4       2.9898      2.00000
      5       6.5494      0.00000
      6       7.6038      0.00000
      7      13.7950      0.00000
      8      13.8506      0.00000

 k-point    68 :      -0.4375    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5480      2.00000
      2      -1.5719      2.00000
      3       1.7563      2.00000
      4       3.0764      2.00000
      5       6.6641      0.00000
      6       8.5608      0.00000
      7      13.5278      0.00000
      8      13.7392      0.00000

 k-point    69 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5436      2.00000
      2      -1.5463      2.00000
      3       1.4167      2.00000
      4       3.2420      2.00000
      5       6.8529      0.00000
      6       9.7315      0.00000
      7      13.0010      0.00000
      8      13.5368      0.00000

 k-point    70 :       0.4375    0.4375    0.0000
  band No.  band energies     occupation 
      1      -3.0355      2.00000
      2      -1.1420      2.00000
      3       2.8841      2.00000
      4       2.8841      2.00000
      5       6.2354      0.00000
      6       6.6866      0.00000
      7      14.7127      0.00000
      8      14.7127      0.00000

 k-point    71 :       0.5000    0.4375    0.0000
  band No.  band energies     occupation 
      1      -2.5785      2.00000
      2      -1.6393      2.00000
      3       2.6331      2.00000
      4       2.8654      2.00000
      5       6.3891      0.00000
      6       6.7474      0.00000
      7      14.9393      0.00000
      8      15.0117      0.00000

 k-point    72 :      -0.4375    0.4375    0.0000
  band No.  band energies     occupation 
      1      -2.2004      2.00000
      2      -1.9829      2.00000
      3       2.1680      2.00000
      4       2.9304      2.00000
      5       6.4933      0.00000
      6       7.4869      0.00000
      7      14.5478      0.00000
      8      14.8977      0.00000

 k-point    73 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.1288      2.00000
      2      -2.1288      2.00000
      3       2.8234      2.00000
      4       2.8234      2.00000
      5       6.3699      0.00000
      6       6.3699      0.00000
      7      15.5571      0.00000
      8      15.5571      0.00000

 k-point    74 :       0.1875    0.1250    0.0625
  band No.  band energies     occupation 
      1      -5.8641      2.00000
      2       3.7266      2.00000
      3       4.5712      2.00000
      4       5.1998      2.00000
      5       7.9920      0.00000
      6       8.8276      0.00000
      7       9.1663      0.00000
      8      10.4218      0.00000

 k-point    75 :       0.2500    0.1250    0.0625
  band No.  band energies     occupation 
      1      -5.6178      2.00000
      2       2.7744      2.00000
      3       4.1615      2.00000
      4       5.0423      2.00000
      5       8.1548      0.00000
      6       8.8194      0.00000
      7       9.5399      0.00000
      8      10.7647      0.00000

 k-point    76 :       0.3125    0.1250    0.0625
  band No.  band energies     occupation 
      1      -5.2811      2.00000
      2       1.7218      2.00000
      3       3.8924      2.00000
      4       4.8101      2.00000
      5       8.1911      0.00000
      6       8.8792      0.00000
      7       9.7701      0.00000
      8      10.9724      0.00000

 k-point    77 :       0.3750    0.1250    0.0625
  band No.  band energies     occupation 
      1      -4.8674      2.00000
      2       0.7054      2.00000
      3       3.7096      2.00000
      4       4.5730      2.00000
      5       8.0804      0.00000
      6       8.9322      0.00000
      7       9.7835      0.00000
      8      11.4602      0.00000

 k-point    78 :       0.4375    0.1250    0.0625
  band No.  band energies     occupation 
      1      -4.4072      2.00000
      2      -0.2015      2.00000
      3       3.5952      2.00000
      4       4.3733      2.00000
      5       7.9607      0.00000
      6       8.8908      0.00000
      7       9.6937      0.00000
      8      12.2432      0.00000

 k-point    79 :       0.5000    0.1250    0.0625
  band No.  band energies     occupation 
      1      -3.9816      2.00000
      2      -0.9004      2.00000
      3       3.5359      2.00000
      4       4.2393      2.00000
      5       7.8803      0.00000
      6       8.8307      0.00000
      7       9.6042      0.00000
      8      13.1454      0.00000

 k-point    80 :      -0.4375    0.1250    0.0625
  band No.  band energies     occupation 
      1      -3.7846      2.00000
      2      -1.1892      2.00000
      3       3.5184      2.00000
      4       4.1918      2.00000
      5       7.8525      0.00000
      6       8.8058      0.00000
      7       9.5691      0.00000
      8      13.6763      0.00000

 k-point    81 :       0.2500    0.1875    0.0625
  band No.  band energies     occupation 
      1      -5.5331      2.00000
      2       2.8202      2.00000
      3       4.0071      2.00000
      4       4.5626      2.00000
      5       7.5575      0.00000
      6       9.4772      0.00000
      7      10.1575      0.00000
      8      10.1825      0.00000

 k-point    82 :       0.3125    0.1875    0.0625
  band No.  band energies     occupation 
      1      -5.2262      2.00000
      2       1.9520      2.00000
      3       3.5946      2.00000
      4       4.3843      2.00000
      5       7.7609      0.00000
      6       9.4488      0.00000
      7      10.0617      0.00000
      8      10.5190      0.00000

 k-point    83 :       0.3750    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.8366      2.00000
      2       1.0069      2.00000
      3       3.3119      2.00000
      4       4.1606      2.00000
      5       7.9197      0.00000
      6       9.5005      0.00000
      7      10.1185      0.00000
      8      10.6579      0.00000

 k-point    84 :       0.4375    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.3868      2.00000
      2       0.1057      2.00000
      3       3.1018      2.00000
      4       3.9766      2.00000
      5       7.9538      0.00000
      6       9.3742      0.00000
      7      10.5473      0.00000
      8      10.8111      0.00000

 k-point    85 :       0.5000    0.1875    0.0625
  band No.  band energies     occupation 
      1      -3.9339      2.00000
      2      -0.6520      2.00000
      3       2.9375      2.00000
      4       3.8792      2.00000
      5       7.9665      0.00000
      6       9.2025      0.00000
      7      10.4783      0.00000
      8      11.7288      0.00000

 k-point    86 :      -0.4375    0.1875    0.0625
  band No.  band energies     occupation 
      1      -3.6309      2.00000
      2      -1.0951      2.00000
      3       2.8144      2.00000
      4       3.8842      2.00000
      5       8.0232      0.00000
      6       9.0685      0.00000
      7      10.3927      0.00000
      8      12.8265      0.00000

 k-point    87 :      -0.3750    0.1875    0.0625
  band No.  band energies     occupation 
      1      -3.7038      2.00000
      2      -0.9912      2.00000
      3       2.7436      2.00000
      4       3.9857      2.00000
      5       8.1389      0.00000
      6       8.9946      0.00000
      7      10.3478      0.00000
      8      13.1140      0.00000

 k-point    88 :      -0.3125    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.0853      2.00000
      2      -0.4101      2.00000
      3       2.7418      2.00000
      4       4.1671      2.00000
      5       8.3029      0.00000
      6       8.9810      0.00000
      7      10.3388      0.00000
      8      12.0789      0.00000

 k-point    89 :      -0.2500    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.5474      2.00000
      2       0.4058      2.00000
      3       2.8297      2.00000
      4       4.4064      2.00000
      5       8.4860      0.00000
      6       8.9872      0.00000
      7      10.3212      0.00000
      8      11.2214      0.00000

 k-point    90 :      -0.1875    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.9798      2.00000
      2       1.3062      2.00000
      3       3.0422      2.00000
      4       4.6715      2.00000
      5       8.6142      0.00000
      6       8.9181      0.00000
      7      10.2173      0.00000
      8      10.6878      0.00000

 k-point    91 :      -0.1250    0.1875    0.0625
  band No.  band energies     occupation 
      1      -5.3422      2.00000
      2       2.1467      2.00000
      3       3.4608      2.00000
      4       4.9103      2.00000
      5       8.4328      0.00000
      6       8.9057      0.00000
      7       9.9063      0.00000
      8      10.6031      0.00000

 k-point    92 :       0.3125    0.2500    0.0625
  band No.  band energies     occupation 
      1      -5.0743      2.00000
      2       1.8645      2.00000
      3       3.5076      2.00000
      4       3.9278      2.00000
      5       7.1545      0.00000
      6       8.9721      0.00000
      7      10.7177      0.00000
      8      11.2424      0.00000

 k-point    93 :       0.3750    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.7115      2.00000
      2       1.1065      2.00000
      3       3.0893      2.00000
      4       3.7369      2.00000
      5       7.3889      0.00000
      6       8.9514      0.00000
      7      10.6009      0.00000
      8      11.5839      0.00000

 k-point    94 :       0.4375    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.2784      2.00000
      2       0.3033      2.00000
      3       2.7344      2.00000
      4       3.5706      2.00000
      5       7.5448      0.00000
      6       9.4163      0.00000
      7      10.3934      0.00000
      8      11.6406      0.00000

 k-point    95 :       0.5000    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.8152      2.00000
      2      -0.4412      2.00000
      3       2.4323      2.00000
      4       3.4977      2.00000
      5       7.6087      0.00000
      6      10.1140      0.00000
      7      10.3396      0.00000
      8      11.5562      0.00000

 k-point    96 :      -0.4375    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.4346      2.00000
      2      -0.9774      2.00000
      3       2.1943      2.00000
      4       3.5287      2.00000
      5       7.6965      0.00000
      6       9.9598      0.00000
      7      11.3735      0.00000
      8      11.4561      0.00000

 k-point    97 :      -0.3750    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.3766      2.00000
      2      -1.0505      2.00000
      3       2.0391      2.00000
      4       3.6541      2.00000
      5       7.8530      0.00000
      6       9.8109      0.00000
      7      11.3455      0.00000
      8      12.5793      0.00000

 k-point    98 :      -0.3125    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.6955      2.00000
      2      -0.6100      2.00000
      3       1.9900      2.00000
      4       3.8591      2.00000
      5       8.0814      0.00000
      6       9.6989      0.00000
      7      11.2512      0.00000
      8      12.0178      0.00000

 k-point    99 :      -0.2500    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.1507      2.00000
      2       0.0708      2.00000
      3       2.0867      2.00000
      4       4.1230      2.00000
      5       8.3621      0.00000
      6       9.5603      0.00000
      7      10.9866      0.00000
      8      11.2559      0.00000

 k-point   100 :      -0.1875    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.5962      2.00000
      2       0.7611      2.00000
      3       2.4100      2.00000
      4       4.4129      2.00000
      5       8.6435      0.00000
      6       9.2175      0.00000
      7      10.6184      0.00000
      8      10.8167      0.00000

 k-point   101 :       0.3750    0.3125    0.0625
  band No.  band energies     occupation 
      1      -4.4932      2.00000
      2       0.8679      2.00000
      3       3.1081      2.00000
      4       3.3986      2.00000
      5       6.8412      0.00000
      6       8.1550      0.00000
      7      11.6931      0.00000
      8      12.3785      0.00000

 k-point   102 :       0.4375    0.3125    0.0625
  band No.  band energies     occupation 
      1      -4.0812      2.00000
      2       0.2195      2.00000
      3       2.6721      2.00000
      4       3.2305      2.00000
      5       7.0986      0.00000
      6       8.2768      0.00000
      7      11.5412      0.00000
      8      12.7097      0.00000

 k-point   103 :       0.5000    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.6201      2.00000
      2      -0.4280      2.00000
      3       2.2187      2.00000
      4       3.1625      2.00000
      5       7.2328      0.00000
      6       8.9407      0.00000
      7      11.3228      0.00000
      8      12.7265      0.00000

 k-point   104 :      -0.4375    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.1894      2.00000
      2      -0.9700      2.00000
      3       1.8371      2.00000
      4       3.1993      2.00000
      5       7.3323      0.00000
      6       9.9299      0.00000
      7      11.1176      0.00000
      8      12.6233      0.00000

 k-point   105 :      -0.3750    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.0122      2.00000
      2      -1.1723      2.00000
      3       1.5788      2.00000
      4       3.3298      2.00000
      5       7.4934      0.00000
      6      10.7638      0.00000
      7      11.2653      0.00000
      8      12.4779      0.00000

 k-point   106 :      -0.3125    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.2604      2.00000
      2      -0.8766      2.00000
      3       1.4865      2.00000
      4       3.5414      2.00000
      5       7.7331      0.00000
      6      10.6593      0.00000
      7      11.9609      0.00000
      8      12.2442      0.00000

 k-point   107 :      -0.2500    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.7009      2.00000
      2      -0.3737      2.00000
      3       1.6291      2.00000
      4       3.8160      2.00000
      5       8.0385      0.00000
      6      10.2877      0.00000
      7      11.2409      0.00000
      8      11.9339      0.00000

 k-point   108 :       0.4375    0.3750    0.0625
  band No.  band energies     occupation 
      1      -3.7972      2.00000
      2      -0.1470      2.00000
      3       2.8253      2.00000
      4       3.0056      2.00000
      5       6.6510      0.00000
      6       7.4899      0.00000
      7      12.7312      0.00000
      8      13.5456      0.00000

 k-point   109 :       0.5000    0.3750    0.0625
  band No.  band energies     occupation 
      1      -3.3468      2.00000
      2      -0.7018      2.00000
      3       2.3719      2.00000
      4       2.9023      2.00000
      5       6.9101      0.00000
      6       7.7979      0.00000
      7      12.5499      0.00000
      8      13.8664      0.00000

 k-point   110 :      -0.4375    0.3750    0.0625
  band No.  band energies     occupation 
      1      -2.8885      2.00000
      2      -1.2002      2.00000
      3       1.8712      2.00000
      4       2.9319      2.00000
      5       7.0312      0.00000
      6       8.6590      0.00000
      7      12.3230      0.00000
      8      13.8257      0.00000

 k-point   111 :      -0.3750    0.3750    0.0625
  band No.  band energies     occupation 
      1      -2.6243      2.00000
      2      -1.4570      2.00000
      3       1.4906      2.00000
      4       3.0567      2.00000
      5       7.1856      0.00000
      6       9.7750      0.00000
      7      12.0957      0.00000
      8      13.2391      0.00000

 k-point   112 :      -0.3125    0.3750    0.0625
  band No.  band energies     occupation 
      1      -2.8358      2.00000
      2      -1.2365      2.00000
      3       1.3305      2.00000
      4       3.2649      2.00000
      5       7.4218      0.00000
      6      10.9658      0.00000
      7      11.7670      0.00000
      8      12.2819      0.00000

 k-point   113 :       0.5000    0.4375    0.0625
  band No.  band energies     occupation 
      1      -2.9971      2.00000
      2      -1.1492      2.00000
      3       2.6683      2.00000
      4       2.7544      2.00000
      5       6.6055      0.00000
      6       7.0124      0.00000
      7      13.8141      0.00000
      8      14.7035      0.00000

 k-point   114 :      -0.4375    0.4375    0.0625
  band No.  band energies     occupation 
      1      -2.5275      2.00000
      2      -1.6219      2.00000
      3       2.2155      2.00000
      4       2.7437      2.00000
      5       6.8226      0.00000
      6       7.5484      0.00000
      7      13.6152      0.00000
      8      14.6333      0.00000

 k-point   115 :      -0.3750    0.4375    0.0625
  band No.  band energies     occupation 
      1      -2.2872      2.00000
      2      -1.8165      2.00000
      3       1.7513      2.00000
      4       2.8572      2.00000
      5       6.9620      0.00000
      6       8.5663      0.00000
      7      13.2453      0.00000
      8      13.5724      0.00000

 k-point   116 :      -0.4375    0.5000    0.0625
  band No.  band energies     occupation 
      1      -2.1078      2.00000
      2      -2.1078      2.00000
      3       2.6431      2.00000
      4       2.6431      2.00000
      5       6.7213      0.00000
      6       6.7213      0.00000
      7      14.8877      0.00000
      8      14.8877      0.00000

 k-point   117 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.8929      2.00000
      2       1.3498      2.00000
      3       2.9655      2.00000
      4       4.2178      2.00000
      5       8.0622      0.00000
      6       9.4470      0.00000
      7       9.8222      0.00000
      8      11.0607      0.00000

 k-point   118 :       0.4375    0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.4824      2.00000
      2       0.6028      2.00000
      3       2.5733      2.00000
      4       3.9672      2.00000
      5       8.3593      0.00000
      6       9.4036      0.00000
      7       9.8812      0.00000
      8      11.4039      0.00000

 k-point   119 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.0232      2.00000
      2      -0.1701      2.00000
      3       2.3615      2.00000
      4       3.7302      2.00000
      5       8.4836      0.00000
      6       9.1492      0.00000
      7      10.5976      0.00000
      8      11.4984      0.00000

 k-point   120 :      -0.4375    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.5925      2.00000
      2      -0.8125      2.00000
      3       2.2599      2.00000
      4       3.5658      2.00000
      5       8.5636      0.00000
      6       8.9080      0.00000
      7      11.4465      0.00000
      8      11.6622      0.00000

 k-point   121 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.3889      2.00000
      2      -1.0899      2.00000
      3       2.2302      2.00000
      4       3.5072      2.00000
      5       8.6433      0.00000
      6       8.7654      0.00000
      7      11.4671      0.00000
      8      12.6866      0.00000

 k-point   122 :       0.4375    0.3125    0.1250
  band No.  band energies     occupation 
      1      -4.3264      2.00000
      2       0.5367      2.00000
      3       2.5818      2.00000
      4       3.5107      2.00000
      5       7.7642      0.00000
      6       8.8772      0.00000
      7      10.4118      0.00000
      8      12.2725      0.00000

 k-point   123 :       0.5000    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.8795      2.00000
      2      -0.1037      2.00000
      3       2.2116      2.00000
      4       3.2689      2.00000
      5       8.0730      0.00000
      6       9.2804      0.00000
      7      10.1566      0.00000
      8      12.6228      0.00000

 k-point   124 :      -0.4375    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.4230      2.00000
      2      -0.7166      2.00000
      3       1.9563      2.00000
      4       3.1153      2.00000
      5       8.2035      0.00000
      6       9.8044      0.00000
      7      10.2677      0.00000
      8      12.6906      0.00000

 k-point   125 :      -0.3750    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.1117      2.00000
      2      -1.1035      2.00000
      3       1.7915      2.00000
      4       3.0906      2.00000
      5       8.3410      0.00000
      6       9.6226      0.00000
      7      11.3489      0.00000
      8      12.6429      0.00000

 k-point   126 :      -0.3125    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.1998      2.00000
      2      -0.9933      2.00000
      3       1.7233      2.00000
      4       3.1935      2.00000
      5       8.5431      0.00000
      6       9.4525      0.00000
      7      11.5978      0.00000
      8      12.5773      0.00000

 k-point   127 :      -0.2500    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.5963      2.00000
      2      -0.4932      2.00000
      3       1.7878      2.00000
      4       3.4018      2.00000
      5       8.8110      0.00000
      6       9.2944      0.00000
      7      10.5709      0.00000
      8      12.4933      0.00000

 k-point   128 :      -0.1875    0.3125    0.1250
  band No.  band energies     occupation 
      1      -4.0573      2.00000
      2       0.0954      2.00000
      3       2.0507      2.00000
      4       3.6796      2.00000
      5       8.9537      0.00000
      6       9.1212      0.00000
      7       9.9425      0.00000
      8      12.1148      0.00000

 k-point   129 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.6532      2.00000
      2      -0.3096      2.00000
      3       2.3296      2.00000
      4       2.9216      2.00000
      5       7.5747      0.00000
      6       8.2779      0.00000
      7      11.3054      0.00000
      8      13.5090      0.00000

 k-point   130 :      -0.4375    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.1889      2.00000
      2      -0.8412      2.00000
      3       1.9692      2.00000
      4       2.7347      2.00000
      5       7.8685      0.00000
      6       8.8769      0.00000
      7      11.0431      0.00000
      8      13.8430      0.00000

 k-point   131 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.7994      2.00000
      2      -1.2583      2.00000
      3       1.6492      2.00000
      4       2.7256      2.00000
      5       8.0142      0.00000
      6       9.8884      0.00000
      7      10.8328      0.00000
      8      12.9726      0.00000

 k-point   132 :      -0.3125    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.7792      2.00000
      2      -1.2717      2.00000
      3       1.4630      2.00000
      4       2.8559      2.00000
      5       8.2126      0.00000
      6      10.4503      0.00000
      7      11.2414      0.00000
      8      11.7704      0.00000

 k-point   133 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.1431      2.00000
      2      -0.9004      2.00000
      3       1.4868      2.00000
      4       3.0923      2.00000
      5       8.4838      0.00000
      6      10.1342      0.00000
      7      10.7861      0.00000
      8      12.5834      0.00000

 k-point   134 :      -0.4375    0.4375    0.1250
  band No.  band energies     occupation 
      1      -2.8885      2.00000
      2      -1.1832      2.00000
      3       2.2238      2.00000
      4       2.5074      2.00000
      5       7.5161      0.00000
      6       7.8549      0.00000
      7      12.2962      0.00000
      8      14.4208      0.00000

 k-point   135 :      -0.3750    0.4375    0.1250
  band No.  band energies     occupation 
      1      -2.4482      2.00000
      2      -1.6018      2.00000
      3       1.8497      2.00000
      4       2.4500      2.00000
      5       7.7633      0.00000
      6       8.6754      0.00000
      7      12.0408      0.00000
      8      13.1494      0.00000

 k-point   136 :      -0.3125    0.4375    0.1250
  band No.  band energies     occupation 
      1      -2.4007      2.00000
      2      -1.6201      2.00000
      3       1.5296      2.00000
      4       2.5985      2.00000
      5       7.9490      0.00000
      6       9.8237      0.00000
      7      11.7143      0.00000
      8      11.9763      0.00000

 k-point   137 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -2.0550      2.00000
      2      -2.0550      2.00000
      3       2.2782      2.00000
      4       2.2782      2.00000
      5       7.6049      0.00000
      6       7.6049      0.00000
      7      13.3725      0.00000
      8      13.3725      0.00000

 k-point   138 :      -0.4375    0.3750    0.1875
  band No.  band energies     occupation 
      1      -3.4272      2.00000
      2      -0.5742      2.00000
      3       1.8424      2.00000
      4       2.9442      2.00000
      5       8.7781      0.00000
      6       9.3469      0.00000
      7       9.9060      0.00000
      8      13.4487      0.00000

 k-point   139 :      -0.3750    0.3750    0.1875
  band No.  band energies     occupation 
      1      -2.9850      2.00000
      2      -1.0472      2.00000
      3       1.6445      2.00000
      4       2.7089      2.00000
      5       9.0815      0.00000
      6       9.5077      0.00000
      7      10.2760      0.00000
      8      12.7521      0.00000

 k-point   140 :      -0.3125    0.3750    0.1875
  band No.  band energies     occupation 
      1      -2.7583      2.00000
      2      -1.2892      2.00000
      3       1.5855      2.00000
      4       2.6235      2.00000
      5       9.1656      0.00000
      6       9.4054      0.00000
      7      11.2291      0.00000
      8      11.6341      0.00000

 k-point   141 :      -0.3750    0.4375    0.1875
  band No.  band energies     occupation 
      1      -2.7299      2.00000
      2      -1.2714      2.00000
      3       1.8081      2.00000
      4       2.3534      2.00000
      5       8.7172      0.00000
      6       8.9998      0.00000
      7      10.7690      0.00000
      8      12.9182      0.00000

 k-point   142 :      -0.3125    0.4375    0.1875
  band No.  band energies     occupation 
      1      -2.3853      2.00000
      2      -1.5924      2.00000
      3       1.6520      2.00000
      4       2.2355      2.00000
      5       8.9853      0.00000
      6       9.9069      0.00000
      7      10.5992      0.00000
      8      11.5965      0.00000

 k-point   143 :      -0.2500    0.4375    0.1875
  band No.  band energies     occupation 
      1      -2.5547      2.00000
      2      -1.4249      2.00000
      3       1.5539      2.00000
      4       2.3900      2.00000
      5       9.1949      0.00000
      6      10.0494      0.00000
      7      10.4938      0.00000
      8      11.4218      0.00000

 k-point   144 :      -0.3125    0.5000    0.1875
  band No.  band energies     occupation 
      1      -1.9986      2.00000
      2      -1.9986      2.00000
      3       1.9721      2.00000
      4       1.9721      2.00000
      5       8.7874      0.00000
      6       8.7874      0.00000
      7      11.7869      0.00000
      8      11.7869      0.00000

 k-point   145 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.9741      2.00000
      2      -1.9741      2.00000
      3       1.8562      2.00000
      4       1.8562      2.00000
      5       9.8894      0.00000
      6       9.8894      0.00000
      7      10.5516      0.00000
      8      10.5516      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 18.437  25.723  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.723  35.893  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.181  -0.000  -0.000   7.790  -0.000  -0.000
 -0.000  -0.000  -0.000   4.181  -0.000  -0.000   7.790  -0.000
 -0.000  -0.000  -0.000  -0.000   4.181  -0.000  -0.000   7.790
 -0.000  -0.000   7.790  -0.000  -0.000  14.528  -0.000  -0.000
 -0.000  -0.000  -0.000   7.790  -0.000  -0.000  14.528  -0.000
 -0.000  -0.000  -0.000  -0.000   7.790  -0.000  -0.000  14.528
 total augmentation occupancy for first ion, spin component:           1
  5.527  -2.063  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -2.063   0.887   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   2.901   0.000   0.000  -0.648  -0.000  -0.000
  0.000  -0.000   0.000   2.901   0.000  -0.000  -0.648  -0.000
 -0.000  -0.000   0.000   0.000   2.901  -0.000  -0.000  -0.648
 -0.000   0.000  -0.648  -0.000  -0.000   0.153   0.000   0.000
  0.000  -0.000  -0.000  -0.648  -0.000   0.000   0.153   0.000
 -0.000   0.000  -0.000  -0.000  -0.648   0.000   0.000   0.153


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


    CHARGE:  cpu time    0.0292: real time    0.0295
    FORLOC:  cpu time    0.0007: real time    0.0007
    FORNL :  cpu time    0.0174: real time    0.0176
    STRESS:  cpu time    0.2219: real time    0.2237
    FORCOR:  cpu time    0.0115: real time    0.0115
    FORHAR:  cpu time    0.0035: real time    0.0035
    MIXING:  cpu time    0.0003: real time    0.0003
    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     3.29392     3.29392     3.29392
  Ewald     -75.65402   -75.65402   -75.65402    -0.00000    -0.00000    -0.00000
  Hartree     5.05596     5.05596     5.05596     0.00000     0.00000     0.00000
  E(xc)     -25.24676   -25.24676   -25.24676     0.00000     0.00000     0.00000
  Local     -29.51654   -29.51654   -29.51653     0.00000     0.00000     0.00001
  n-local    73.85937    77.19871    81.34745    -0.89319    -0.96047    -0.01851
  augment   -11.65090   -11.65090   -11.65091    -0.00000    -0.00000    -0.00001
  Kinetic    53.03237    55.01623    60.70529     0.86432     1.27217    -0.57315
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00147     0.00147     0.00147    -0.00000     0.00000     0.00000
  in kB       0.05775     0.05775     0.05775    -0.00000     0.00000     0.00000
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       40.88
      direct lattice vectors                 reciprocal lattice vectors
     3.348646524  0.000000000  1.933341972     0.298628115 -0.105580983 -0.000000000
     1.116215508  3.157134220  1.933341972    -0.000000000  0.316742948 -0.000000000
     0.000000000  0.000000000  3.866683944    -0.149314058 -0.105580983  0.258619534

  length of vectors
     3.866683944  3.866683944  3.866683944     0.316742948  0.316742948  0.316742948


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.393E-08 0.278E-08 0.120E-07   0.907E-14 0.420E-14 0.141E-13   0.467E-16 -.476E-17 0.101E-15   0.499E-09 0.353E-09 0.865E-09
   -.393E-08 -.278E-08 -.120E-07   -.900E-14 -.413E-14 -.141E-13   -.378E-16 -.312E-17 -.928E-16   -.499E-09 -.353E-09 -.865E-09
 -----------------------------------------------------------------------------------------------
   -.368E-13 0.294E-13 0.102E-12   0.739E-16 0.684E-16 -.236E-16   0.888E-17 -.788E-17 0.788E-17   0.831E-15 0.297E-15 -.520E-15


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000     -0.00000        -0.000000     -0.000000     -0.000000
      1.11622      0.78928      1.93334         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  =       -10.84958958 eV

  energy  without entropy=      -10.84958958  energy(sigma->0) =      -10.84958958

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2209111E-02-0.221E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.1060208E+01-0.106E+01


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


    POTLOK:  cpu time    0.0347: real time    0.0350


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    3.3087: real time    3.3402
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    41616. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7002. kBytes
   fftplans  :        858. kBytes
   grid      :       1969. kBytes
   one-center:          6. kBytes
   wavefun   :       1781. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       13.053
                            User time (sec):       12.696
                          System time (sec):        0.358
                         Elapsed time (sec):       13.326
  
                   Maximum memory used (kb):       73556.
                   Average memory used (kb):           0.
  
                          Minor page faults:        22387
                          Major page faults:            4
                 Voluntary context switches:          284
