 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 16 2026 17:25:11) complex           
 executed on         ExampleCPU date 2026.10.22  13:13:36
 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 2.37   2 2.37   2 2.37   2 2.37
   2  0.250  0.250  0.250-   1 2.37   1 2.37   1 2.37   1 2.37

  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4683168694
  
  Lattice vectors:
  
 A1 = (   3.3486465200,   0.0000000000,   1.9333419700)
 A2 = (   1.1162155100,   3.1571342200,   1.9333419700)
 A3 = (   0.0000000000,   0.0000000000,   3.8666839400)


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
  0.018664 -0.006599  0.000000      8.000000
  0.037329 -0.013198  0.000000      8.000000
  0.055993 -0.019796  0.000000      8.000000
  0.074657 -0.026395  0.000000      8.000000
  0.093321 -0.032994  0.000000      8.000000
  0.111986 -0.039593  0.000000      8.000000
  0.130650 -0.046192  0.000000      8.000000
  0.149314 -0.052790  0.000000      4.000000
  0.018664  0.013198  0.000000      6.000000
  0.037329  0.006599  0.000000     24.000000
  0.055993 -0.000000  0.000000     24.000000
  0.074657 -0.006599  0.000000     24.000000
  0.093321 -0.013198  0.000000     24.000000
  0.111986 -0.019796  0.000000     24.000000
  0.130650 -0.026395  0.000000     24.000000
  0.149314 -0.032994  0.000000     24.000000
 -0.130650  0.065988  0.000000     24.000000
 -0.111986  0.059389  0.000000     24.000000
 -0.093321  0.052790  0.000000     24.000000
 -0.074657  0.046192  0.000000     24.000000
 -0.055993  0.039593  0.000000     24.000000
 -0.037329  0.032994  0.000000     24.000000
 -0.018664  0.026395  0.000000     12.000000
  0.037329  0.026395  0.000000      6.000000
  0.055993  0.019796  0.000000     24.000000
  0.074657  0.013198  0.000000     24.000000
  0.093321  0.006599  0.000000     24.000000
  0.111986 -0.000000  0.000000     24.000000
  0.130650 -0.006599  0.000000     24.000000
  0.149314 -0.013198  0.000000     24.000000
 -0.130650  0.085785  0.000000     24.000000
 -0.111986  0.079186  0.000000     24.000000
 -0.093321  0.072587  0.000000     24.000000
 -0.074657  0.065988  0.000000     24.000000
 -0.055993  0.059389  0.000000     24.000000
 -0.037329  0.052790  0.000000     12.000000
  0.055993  0.039593  0.000000      6.000000
  0.074657  0.032994  0.000000     24.000000
  0.093321  0.026395  0.000000     24.000000
  0.111986  0.019796  0.000000     24.000000
  0.130650  0.013198  0.000000     24.000000
  0.149314  0.006599  0.000000     24.000000
 -0.130650  0.105581  0.000000     24.000000
 -0.111986  0.098982  0.000000     24.000000
 -0.093321  0.092383  0.000000     24.000000
 -0.074657  0.085785  0.000000     24.000000
 -0.055993  0.079186  0.000000     12.000000
  0.074657  0.052790  0.000000      6.000000
  0.093321  0.046192  0.000000     24.000000
  0.111986  0.039593  0.000000     24.000000
  0.130650  0.032994  0.000000     24.000000
  0.149314  0.026395  0.000000     24.000000
 -0.130650  0.125377  0.000000     24.000000
 -0.111986  0.118779  0.000000     24.000000
 -0.093321  0.112180  0.000000     24.000000
 -0.074657  0.105581  0.000000     12.000000
  0.093321  0.065988  0.000000      6.000000
  0.111986  0.059389  0.000000     24.000000
  0.130650  0.052790  0.000000     24.000000
  0.149314  0.046192  0.000000     24.000000
 -0.130650  0.145174  0.000000     24.000000
 -0.111986  0.138575  0.000000     24.000000
 -0.093321  0.131976  0.000000     12.000000
  0.111986  0.079186  0.000000      6.000000
  0.130650  0.072587  0.000000     24.000000
  0.149314  0.065988  0.000000     24.000000
 -0.130650  0.164970  0.000000     24.000000
 -0.111986  0.158371  0.000000     12.000000
  0.130650  0.092383  0.000000      6.000000
  0.149314  0.085785  0.000000     24.000000
 -0.130650  0.184767  0.000000     12.000000
  0.149314  0.105581  0.000000      3.000000
  0.046661  0.013198  0.016164     24.000000
  0.065325  0.006599  0.016164     48.000000
  0.083989 -0.000000  0.016164     48.000000
  0.102653 -0.006599  0.016164     48.000000
  0.121318 -0.013198  0.016164     48.000000
  0.139982 -0.019796  0.016164     48.000000
 -0.139982  0.079186  0.016164     24.000000
  0.065325  0.026395  0.016164     24.000000
  0.083989  0.019796  0.016164     48.000000
  0.102653  0.013198  0.016164     48.000000
  0.121318  0.006599  0.016164     48.000000
  0.139982 -0.000000  0.016164     48.000000
 -0.139982  0.098982  0.016164     48.000000
 -0.121318  0.092383  0.016164     48.000000
 -0.102653  0.085785  0.016164     48.000000
 -0.083989  0.079186  0.016164     48.000000
 -0.065325  0.072587  0.016164     48.000000
 -0.046661  0.065988  0.016164     24.000000
  0.083989  0.039593  0.016164     24.000000
  0.102653  0.032994  0.016164     48.000000
  0.121318  0.026395  0.016164     48.000000
  0.139982  0.019796  0.016164     48.000000
 -0.139982  0.118779  0.016164     48.000000
 -0.121318  0.112180  0.016164     48.000000
 -0.102653  0.105581  0.016164     48.000000
 -0.083989  0.098982  0.016164     48.000000
 -0.065325  0.092383  0.016164     24.000000
  0.102653  0.052790  0.016164     24.000000
  0.121318  0.046192  0.016164     48.000000
  0.139982  0.039593  0.016164     48.000000
 -0.139982  0.138575  0.016164     48.000000
 -0.121318  0.131976  0.016164     48.000000
 -0.102653  0.125377  0.016164     48.000000
 -0.083989  0.118779  0.016164     24.000000
  0.121318  0.065988  0.016164     24.000000
  0.139982  0.059389  0.016164     48.000000
 -0.139982  0.158371  0.016164     48.000000
 -0.121318  0.151773  0.016164     48.000000
 -0.102653  0.145174  0.016164     24.000000
  0.139982  0.079186  0.016164     24.000000
 -0.139982  0.178168  0.016164     48.000000
 -0.121318  0.171569  0.016164     24.000000
 -0.139982  0.197964  0.016164     12.000000
  0.093321  0.026395  0.032327     24.000000
  0.111986  0.019796  0.032327     48.000000
  0.130650  0.013198  0.032327     48.000000
 -0.149314  0.112180  0.032327     48.000000
 -0.130650  0.105581  0.032327     24.000000
  0.111986  0.039593  0.032327     24.000000
  0.130650  0.032994  0.032327     48.000000
 -0.149314  0.131976  0.032327     48.000000
 -0.130650  0.125377  0.032327     48.000000
 -0.111986  0.118779  0.032327     48.000000
 -0.093321  0.112180  0.032327     48.000000
 -0.074657  0.105581  0.032327     24.000000
  0.130650  0.052790  0.032327     24.000000
 -0.149314  0.151773  0.032327     48.000000
 -0.130650  0.145174  0.032327     48.000000
 -0.111986  0.138575  0.032327     48.000000
 -0.093321  0.131976  0.032327     24.000000
 -0.149314  0.171569  0.032327     24.000000
 -0.130650  0.164970  0.032327     48.000000
 -0.111986  0.158371  0.032327     24.000000
 -0.130650  0.184767  0.032327     12.000000
 -0.158646  0.145174  0.048491     24.000000
 -0.139982  0.138575  0.048491     48.000000
 -0.121318  0.131976  0.048491     24.000000
 -0.139982  0.158371  0.048491     24.000000
 -0.121318  0.151773  0.048491     48.000000
 -0.102653  0.145174  0.048491     24.000000
 -0.121318  0.171569  0.048491     12.000000
 -0.111986  0.158371  0.064655      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=  18152
   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  12.04, 12.04, 12.04 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.08, 24.08, 24.08 a.u.

 SYSTEM =  dft-agent Si scf                        
 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.   6.31  6.31  6.31*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 = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.342E-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 = 0.0000     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.               =      20.44       137.93
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950469  1.796125 12.291377  0.903391
  Thomas-Fermi vector in A             =   2.078848

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


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            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 :       40.88
      direct lattice vectors                 reciprocal lattice vectors
     3.348646520  0.000000000  1.933341970     0.298628116 -0.105580983  0.000000000
     1.116215510  3.157134220  1.933341970     0.000000000  0.316742948  0.000000000
     0.000000000  0.000000000  3.866683940    -0.149314058 -0.105580983  0.258619534

  length of vectors
     3.866683940  3.866683944  3.866683940     0.316742948  0.316742948  0.316742948



 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.000
   0.01866426 -0.00659881  0.00000000       0.002
   0.03732851 -0.01319762  0.00000000       0.002
   0.05599277 -0.01979643  0.00000000       0.002
   0.07465703 -0.02639525  0.00000000       0.002
   0.09332129 -0.03299406  0.00000000       0.002
   0.11198554 -0.03959287  0.00000000       0.002
   0.13064980 -0.04619168  0.00000000       0.002
   0.14931406 -0.05279049  0.00000000       0.001
   0.01866426  0.01319762  0.00000000       0.001
   0.03732851  0.00659881  0.00000000       0.006
   0.05599277 -0.00000000  0.00000000       0.006
   0.07465703 -0.00659881  0.00000000       0.006
   0.09332129 -0.01319762  0.00000000       0.006
   0.11198554 -0.01979643  0.00000000       0.006
   0.13064980 -0.02639525  0.00000000       0.006
   0.14931406 -0.03299406  0.00000000       0.006
  -0.13064980  0.06598811  0.00000000       0.006
  -0.11198554  0.05938930  0.00000000       0.006
  -0.09332129  0.05279049  0.00000000       0.006
  -0.07465703  0.04619168  0.00000000       0.006
  -0.05599277  0.03959287  0.00000000       0.006
  -0.03732851  0.03299406  0.00000000       0.006
  -0.01866426  0.02639525  0.00000000       0.003
   0.03732851  0.02639525  0.00000000       0.001
   0.05599277  0.01979643  0.00000000       0.006
   0.07465703  0.01319762  0.00000000       0.006
   0.09332129  0.00659881  0.00000000       0.006
   0.11198554 -0.00000000  0.00000000       0.006
   0.13064980 -0.00659881  0.00000000       0.006
   0.14931406 -0.01319762  0.00000000       0.006
  -0.13064980  0.08578455  0.00000000       0.006
  -0.11198554  0.07918574  0.00000000       0.006
  -0.09332129  0.07258693  0.00000000       0.006
  -0.07465703  0.06598811  0.00000000       0.006
  -0.05599277  0.05938930  0.00000000       0.006
  -0.03732851  0.05279049  0.00000000       0.003
   0.05599277  0.03959287  0.00000000       0.001
   0.07465703  0.03299406  0.00000000       0.006
   0.09332129  0.02639525  0.00000000       0.006
   0.11198554  0.01979643  0.00000000       0.006
   0.13064980  0.01319762  0.00000000       0.006
   0.14931406  0.00659881  0.00000000       0.006
  -0.13064980  0.10558098  0.00000000       0.006
  -0.11198554  0.09898217  0.00000000       0.006
  -0.09332129  0.09238336  0.00000000       0.006
  -0.07465703  0.08578455  0.00000000       0.006
  -0.05599277  0.07918574  0.00000000       0.003
   0.07465703  0.05279049  0.00000000       0.001
   0.09332129  0.04619168  0.00000000       0.006
   0.11198554  0.03959287  0.00000000       0.006
   0.13064980  0.03299406  0.00000000       0.006
   0.14931406  0.02639525  0.00000000       0.006
  -0.13064980  0.12537742  0.00000000       0.006
  -0.11198554  0.11877861  0.00000000       0.006
  -0.09332129  0.11217979  0.00000000       0.006
  -0.07465703  0.10558098  0.00000000       0.003
   0.09332129  0.06598811  0.00000000       0.001
   0.11198554  0.05938930  0.00000000       0.006
   0.13064980  0.05279049  0.00000000       0.006
   0.14931406  0.04619168  0.00000000       0.006
  -0.13064980  0.14517385  0.00000000       0.006
  -0.11198554  0.13857504  0.00000000       0.006
  -0.09332129  0.13197623  0.00000000       0.003
   0.11198554  0.07918574  0.00000000       0.001
   0.13064980  0.07258693  0.00000000       0.006
   0.14931406  0.06598811  0.00000000       0.006
  -0.13064980  0.16497029  0.00000000       0.006
  -0.11198554  0.15837147  0.00000000       0.003
   0.13064980  0.09238336  0.00000000       0.001
   0.14931406  0.08578455  0.00000000       0.006
  -0.13064980  0.18476672  0.00000000       0.003
   0.14931406  0.10558098  0.00000000       0.001
   0.04666064  0.01319762  0.01616372       0.006
   0.06532490  0.00659881  0.01616372       0.012
   0.08398916 -0.00000000  0.01616372       0.012
   0.10265341 -0.00659881  0.01616372       0.012
   0.12131767 -0.01319762  0.01616372       0.012
   0.13998193 -0.01979643  0.01616372       0.012
  -0.13998193  0.07918574  0.01616372       0.006
   0.06532490  0.02639525  0.01616372       0.006
   0.08398916  0.01979643  0.01616372       0.012
   0.10265341  0.01319762  0.01616372       0.012
   0.12131767  0.00659881  0.01616372       0.012
   0.13998193 -0.00000000  0.01616372       0.012
  -0.13998193  0.09898217  0.01616372       0.012
  -0.12131767  0.09238336  0.01616372       0.012
  -0.10265341  0.08578455  0.01616372       0.012
  -0.08398916  0.07918574  0.01616372       0.012
  -0.06532490  0.07258693  0.01616372       0.012
  -0.04666064  0.06598811  0.01616372       0.006
   0.08398916  0.03959287  0.01616372       0.006
   0.10265341  0.03299406  0.01616372       0.012
   0.12131767  0.02639525  0.01616372       0.012
   0.13998193  0.01979643  0.01616372       0.012
  -0.13998193  0.11877861  0.01616372       0.012
  -0.12131767  0.11217979  0.01616372       0.012
  -0.10265341  0.10558098  0.01616372       0.012
  -0.08398916  0.09898217  0.01616372       0.012
  -0.06532490  0.09238336  0.01616372       0.006
   0.10265341  0.05279049  0.01616372       0.006
   0.12131767  0.04619168  0.01616372       0.012
   0.13998193  0.03959287  0.01616372       0.012
  -0.13998193  0.13857504  0.01616372       0.012
  -0.12131767  0.13197623  0.01616372       0.012
  -0.10265341  0.12537742  0.01616372       0.012
  -0.08398916  0.11877861  0.01616372       0.006
   0.12131767  0.06598811  0.01616372       0.006
   0.13998193  0.05938930  0.01616372       0.012
  -0.13998193  0.15837147  0.01616372       0.012
  -0.12131767  0.15177266  0.01616372       0.012
  -0.10265341  0.14517385  0.01616372       0.006
   0.13998193  0.07918574  0.01616372       0.006
  -0.13998193  0.17816791  0.01616372       0.012
  -0.12131767  0.17156910  0.01616372       0.006
  -0.13998193  0.19796434  0.01616372       0.003
   0.09332129  0.02639525  0.03232744       0.006
   0.11198554  0.01979643  0.03232744       0.012
   0.13064980  0.01319762  0.03232744       0.012
  -0.14931406  0.11217979  0.03232744       0.012
  -0.13064980  0.10558098  0.03232744       0.006
   0.11198554  0.03959287  0.03232744       0.006
   0.13064980  0.03299406  0.03232744       0.012
  -0.14931406  0.13197623  0.03232744       0.012
  -0.13064980  0.12537742  0.03232744       0.012
  -0.11198554  0.11877861  0.03232744       0.012
  -0.09332129  0.11217979  0.03232744       0.012
  -0.07465703  0.10558098  0.03232744       0.006
   0.13064980  0.05279049  0.03232744       0.006
  -0.14931406  0.15177266  0.03232744       0.012
  -0.13064980  0.14517385  0.03232744       0.012
  -0.11198554  0.13857504  0.03232744       0.012
  -0.09332129  0.13197623  0.03232744       0.006
  -0.14931406  0.17156910  0.03232744       0.006
  -0.13064980  0.16497029  0.03232744       0.012
  -0.11198554  0.15837147  0.03232744       0.006
  -0.13064980  0.18476672  0.03232744       0.003
  -0.15864619  0.14517385  0.04849116       0.006
  -0.13998193  0.13857504  0.04849116       0.012
  -0.12131767  0.13197623  0.04849116       0.006
  -0.13998193  0.15837147  0.04849116       0.006
  -0.12131767  0.15177266  0.04849116       0.012
  -0.10265341  0.14517385  0.04849116       0.006
  -0.12131767  0.17156910  0.04849116       0.003
  -0.11198554  0.15837147  0.06465488       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
   1.11621551  0.78928356  1.93334197



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     725
 k-point  2 :   0.0625 0.0000 0.0000  plane waves:     737
 k-point  3 :   0.1250 0.0000 0.0000  plane waves:     740
 k-point  4 :   0.1875 0.0000 0.0000  plane waves:     739
 k-point  5 :   0.2500 0.0000 0.0000  plane waves:     751
 k-point  6 :   0.3125 0.0000 0.0000  plane waves:     751
 k-point  7 :   0.3750 0.0000 0.0000  plane waves:     751
 k-point  8 :   0.4375 0.0000 0.0000  plane waves:     751
 k-point  9 :   0.5000 0.0000 0.0000  plane waves:     754
 k-point 10 :   0.0625 0.0625 0.0000  plane waves:     733
 k-point 11 :   0.1250 0.0625 0.0000  plane waves:     736
 k-point 12 :   0.1875 0.0625 0.0000  plane waves:     737
 k-point 13 :   0.2500 0.0625 0.0000  plane waves:     745
 k-point 14 :   0.3125 0.0625 0.0000  plane waves:     754
 k-point 15 :   0.3750 0.0625 0.0000  plane waves:     755
 k-point 16 :   0.4375 0.0625 0.0000  plane waves:     746
 k-point 17 :   0.5000 0.0625 0.0000  plane waves:     745
 k-point 18 :  -0.4375 0.0625 0.0000  plane waves:     749
 k-point 19 :  -0.3750 0.0625 0.0000  plane waves:     747
 k-point 20 :  -0.3125 0.0625 0.0000  plane waves:     754
 k-point 21 :  -0.2500 0.0625 0.0000  plane waves:     750
 k-point 22 :  -0.1875 0.0625 0.0000  plane waves:     746
 k-point 23 :  -0.1250 0.0625 0.0000  plane waves:     743
 k-point 24 :  -0.0625 0.0625 0.0000  plane waves:     737
 k-point 25 :   0.1250 0.1250 0.0000  plane waves:     737
 k-point 26 :   0.1875 0.1250 0.0000  plane waves:     747
 k-point 27 :   0.2500 0.1250 0.0000  plane waves:     745
 k-point 28 :   0.3125 0.1250 0.0000  plane waves:     746
 k-point 29 :   0.3750 0.1250 0.0000  plane waves:     746
 k-point 30 :   0.4375 0.1250 0.0000  plane waves:     746
 k-point 31 :   0.5000 0.1250 0.0000  plane waves:     744
 k-point 32 :  -0.4375 0.1250 0.0000  plane waves:     747
 k-point 33 :  -0.3750 0.1250 0.0000  plane waves:     745
 k-point 34 :  -0.3125 0.1250 0.0000  plane waves:     745
 k-point 35 :  -0.2500 0.1250 0.0000  plane waves:     747
 k-point 36 :  -0.1875 0.1250 0.0000  plane waves:     746
 k-point 37 :  -0.1250 0.1250 0.0000  plane waves:     753
 k-point 38 :   0.1875 0.1875 0.0000  plane waves:     745
 k-point 39 :   0.2500 0.1875 0.0000  plane waves:     741
 k-point 40 :   0.3125 0.1875 0.0000  plane waves:     742
 k-point 41 :   0.3750 0.1875 0.0000  plane waves:     748
 k-point 42 :   0.4375 0.1875 0.0000  plane waves:     746
 k-point 43 :   0.5000 0.1875 0.0000  plane waves:     744
 k-point 44 :  -0.4375 0.1875 0.0000  plane waves:     745
 k-point 45 :  -0.3750 0.1875 0.0000  plane waves:     745
 k-point 46 :  -0.3125 0.1875 0.0000  plane waves:     745
 k-point 47 :  -0.2500 0.1875 0.0000  plane waves:     742
 k-point 48 :  -0.1875 0.1875 0.0000  plane waves:     738
 k-point 49 :   0.2500 0.2500 0.0000  plane waves:     729
 k-point 50 :   0.3125 0.2500 0.0000  plane waves:     734
 k-point 51 :   0.3750 0.2500 0.0000  plane waves:     741
 k-point 52 :   0.4375 0.2500 0.0000  plane waves:     747
 k-point 53 :   0.5000 0.2500 0.0000  plane waves:     739
 k-point 54 :  -0.4375 0.2500 0.0000  plane waves:     741
 k-point 55 :  -0.3750 0.2500 0.0000  plane waves:     737
 k-point 56 :  -0.3125 0.2500 0.0000  plane waves:     742
 k-point 57 :  -0.2500 0.2500 0.0000  plane waves:     754
 k-point 58 :   0.3125 0.3125 0.0000  plane waves:     733
 k-point 59 :   0.3750 0.3125 0.0000  plane waves:     740
 k-point 60 :   0.4375 0.3125 0.0000  plane waves:     738
 k-point 61 :   0.5000 0.3125 0.0000  plane waves:     743
 k-point 62 :  -0.4375 0.3125 0.0000  plane waves:     740
 k-point 63 :  -0.3750 0.3125 0.0000  plane waves:     733
 k-point 64 :  -0.3125 0.3125 0.0000  plane waves:     736
 k-point 65 :   0.3750 0.3750 0.0000  plane waves:     741
 k-point 66 :   0.4375 0.3750 0.0000  plane waves:     747
 k-point 67 :   0.5000 0.3750 0.0000  plane waves:     743
 k-point 68 :  -0.4375 0.3750 0.0000  plane waves:     741
 k-point 69 :  -0.3750 0.3750 0.0000  plane waves:     740
 k-point 70 :   0.4375 0.4375 0.0000  plane waves:     745
 k-point 71 :   0.5000 0.4375 0.0000  plane waves:     742
 k-point 72 :  -0.4375 0.4375 0.0000  plane waves:     736
 k-point 73 :   0.5000 0.5000 0.0000  plane waves:     740
 k-point 74 :   0.1875 0.1250 0.0625  plane waves:     742
 k-point 75 :   0.2500 0.1250 0.0625  plane waves:     747
 k-point 76 :   0.3125 0.1250 0.0625  plane waves:     744
 k-point 77 :   0.3750 0.1250 0.0625  plane waves:     745
 k-point 78 :   0.4375 0.1250 0.0625  plane waves:     749
 k-point 79 :   0.5000 0.1250 0.0625  plane waves:     745
 k-point 80 :  -0.4375 0.1250 0.0625  plane waves:     742
 k-point 81 :   0.2500 0.1875 0.0625  plane waves:     749
 k-point 82 :   0.3125 0.1875 0.0625  plane waves:     746
 k-point 83 :   0.3750 0.1875 0.0625  plane waves:     743
 k-point 84 :   0.4375 0.1875 0.0625  plane waves:     744
 k-point 85 :   0.5000 0.1875 0.0625  plane waves:     735
 k-point 86 :  -0.4375 0.1875 0.0625  plane waves:     743
 k-point 87 :  -0.3750 0.1875 0.0625  plane waves:     745
 k-point 88 :  -0.3125 0.1875 0.0625  plane waves:     747
 k-point 89 :  -0.2500 0.1875 0.0625  plane waves:     748
 k-point 90 :  -0.1875 0.1875 0.0625  plane waves:     745
 k-point 91 :  -0.1250 0.1875 0.0625  plane waves:     750
 k-point 92 :   0.3125 0.2500 0.0625  plane waves:     738
 k-point 93 :   0.3750 0.2500 0.0625  plane waves:     739
 k-point 94 :   0.4375 0.2500 0.0625  plane waves:     748
 k-point 95 :   0.5000 0.2500 0.0625  plane waves:     740
 k-point 96 :  -0.4375 0.2500 0.0625  plane waves:     738
 k-point 97 :  -0.3750 0.2500 0.0625  plane waves:     741
 k-point 98 :  -0.3125 0.2500 0.0625  plane waves:     746
 k-point 99 :  -0.2500 0.2500 0.0625  plane waves:     747
 k-point ** :  -0.1875 0.2500 0.0625  plane waves:     746
 k-point ** :   0.3750 0.3125 0.0625  plane waves:     740
 k-point ** :   0.4375 0.3125 0.0625  plane waves:     745
 k-point ** :   0.5000 0.3125 0.0625  plane waves:     745
 k-point ** :  -0.4375 0.3125 0.0625  plane waves:     739
 k-point ** :  -0.3750 0.3125 0.0625  plane waves:     739
 k-point ** :  -0.3125 0.3125 0.0625  plane waves:     737
 k-point ** :  -0.2500 0.3125 0.0625  plane waves:     745
 k-point ** :   0.4375 0.3750 0.0625  plane waves:     743
 k-point ** :   0.5000 0.3750 0.0625  plane waves:     744
 k-point ** :  -0.4375 0.3750 0.0625  plane waves:     742
 k-point ** :  -0.3750 0.3750 0.0625  plane waves:     737
 k-point ** :  -0.3125 0.3750 0.0625  plane waves:     730
 k-point ** :   0.5000 0.4375 0.0625  plane waves:     743
 k-point ** :  -0.4375 0.4375 0.0625  plane waves:     742
 k-point ** :  -0.3750 0.4375 0.0625  plane waves:     737
 k-point ** :  -0.4375 0.5000 0.0625  plane waves:     744
 k-point ** :   0.3750 0.2500 0.1250  plane waves:     745
 k-point ** :   0.4375 0.2500 0.1250  plane waves:     745
 k-point ** :   0.5000 0.2500 0.1250  plane waves:     743
 k-point ** :  -0.4375 0.2500 0.1250  plane waves:     740
 k-point ** :  -0.3750 0.2500 0.1250  plane waves:     740
 k-point ** :   0.4375 0.3125 0.1250  plane waves:     746
 k-point ** :   0.5000 0.3125 0.1250  plane waves:     746
 k-point ** :  -0.4375 0.3125 0.1250  plane waves:     737
 k-point ** :  -0.3750 0.3125 0.1250  plane waves:     737
 k-point ** :  -0.3125 0.3125 0.1250  plane waves:     736
 k-point ** :  -0.2500 0.3125 0.1250  plane waves:     739
 k-point ** :  -0.1875 0.3125 0.1250  plane waves:     742
 k-point ** :   0.5000 0.3750 0.1250  plane waves:     734
 k-point ** :  -0.4375 0.3750 0.1250  plane waves:     741
 k-point ** :  -0.3750 0.3750 0.1250  plane waves:     738
 k-point ** :  -0.3125 0.3750 0.1250  plane waves:     735
 k-point ** :  -0.2500 0.3750 0.1250  plane waves:     740
 k-point ** :  -0.4375 0.4375 0.1250  plane waves:     743
 k-point ** :  -0.3750 0.4375 0.1250  plane waves:     738
 k-point ** :  -0.3125 0.4375 0.1250  plane waves:     737
 k-point ** :  -0.3750 0.5000 0.1250  plane waves:     742
 k-point ** :  -0.4375 0.3750 0.1875  plane waves:     744
 k-point ** :  -0.3750 0.3750 0.1875  plane waves:     739
 k-point ** :  -0.3125 0.3750 0.1875  plane waves:     734
 k-point ** :  -0.3750 0.4375 0.1875  plane waves:     743
 k-point ** :  -0.3125 0.4375 0.1875  plane waves:     739
 k-point ** :  -0.2500 0.4375 0.1875  plane waves:     738
 k-point ** :  -0.3125 0.5000 0.1875  plane waves:     742
 k-point ** :  -0.2500 0.5000 0.2500  plane waves:     744

 maximum and minimum number of plane-waves per node :       755      725

 maximum number of plane-waves:       755
 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    41710. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7077. kBytes
   fftplans  :        858. kBytes
   grid      :       1969. kBytes
   one-center:          6. kBytes
   wavefun   :       1800. kBytes

     INWAV:  cpu time    0.0000: real time    0.0002
 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         2197 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.515
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0006: real time    0.0006


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


    POTLOK:  cpu time    0.0155: real time    0.0158
    SETDIJ:  cpu time    0.0232: real time    0.0234
     EDDAV:  cpu time    0.2888: real time    0.2910
       DOS:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3280: real time    0.3306

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.4866089E+01  (-0.2871189E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196464
  -Hartree energ DENC   =       -11.31995513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68430403
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00078564
  eigenvalues    EBANDS =        17.22111898
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.86608886 eV

  energy without entropy =        4.86687450  energy(sigma->0) =        4.86648168


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




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


     EDDAV:  cpu time    0.4118: real time    0.4148
       DOS:  cpu time    0.0003: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4121: real time    0.4152

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.1568383E+02  (-0.1509760E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196464
  -Hartree energ DENC   =       -11.31995513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68430403
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.53650297
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81774152 eV

  energy without entropy =      -10.81774152  energy(sigma->0) =      -10.81774152


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




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


     EDDAV:  cpu time    0.3636: real time    0.3664
       DOS:  cpu time    0.0002: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3638: real time    0.3667

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.1992427E+00  (-0.1992427E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196464
  -Hartree energ DENC   =       -11.31995513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68430403
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33726029
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.01698420 eV

  energy without entropy =      -11.01698420  energy(sigma->0) =      -11.01698420


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




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


     EDDAV:  cpu time    0.4456: real time    0.4492
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4460: real time    0.4496

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.8477844E-03  (-0.8477844E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196464
  -Hartree energ DENC   =       -11.31995513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68430403
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33641250
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.01783199 eV

  energy without entropy =      -11.01783199  energy(sigma->0) =      -11.01783199


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




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


     EDDAV:  cpu time    0.3702: real time    0.3732
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0318: real time    0.0320
    MIXING:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.4031: real time    0.4063

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.5211528E-06  (-0.5211405E-06)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4697457 magnetization 

 Broyden mixing:
  rms(total) = 0.47431E+00    rms(broyden)= 0.47430E+00
  rms(prec ) = 0.93004E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196464
  -Hartree energ DENC   =       -11.31995513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68430403
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.33641198
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.01783251 eV

  energy without entropy =      -11.01783251  energy(sigma->0) =      -11.01783251


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




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


    POTLOK:  cpu time    0.0093: real time    0.0096
    SETDIJ:  cpu time    0.0233: real time    0.0234
     EDDAV:  cpu time    0.3426: real time    0.3450
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0287: real time    0.0289
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4045: real time    0.4076

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.1158585E+00  (-0.7565079E-02)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4641735 magnetization 

 Broyden mixing:
  rms(total) = 0.28976E+00    rms(broyden)= 0.28976E+00
  rms(prec ) = 0.55391E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5612
  2.5612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196464
  -Hartree energ DENC   =       -12.78343035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45357905
  PAW double counting   =       370.61423866     -335.53026962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.78761535
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90197399 eV

  energy without entropy =      -10.90197399  energy(sigma->0) =      -10.90197399


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




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


    POTLOK:  cpu time    0.0092: real time    0.0094
    SETDIJ:  cpu time    0.0231: real time    0.0233
     EDDAV:  cpu time    0.3538: real time    0.3564
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0292: real time    0.0294
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4157: real time    0.4190

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.5356915E-01  (-0.1453250E-01)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4574107 magnetization 

 Broyden mixing:
  rms(total) = 0.17379E-01    rms(broyden)= 0.17379E-01
  rms(prec ) = 0.39998E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0586
  1.7367  2.3805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196464
  -Hartree energ DENC   =       -15.18541604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06654854
  PAW double counting   =       831.01709812     -796.06539227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.98840288
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84840484 eV

  energy without entropy =      -10.84840484  energy(sigma->0) =      -10.84840484


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




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


    POTLOK:  cpu time    0.0087: real time    0.0089
    SETDIJ:  cpu time    0.0234: real time    0.0235
     EDDAV:  cpu time    0.3211: real time    0.3235
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0292: real time    0.0294
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3829: real time    0.3860

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.1084851E-02  (-0.3740152E-03)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4583520 magnetization 

 Broyden mixing:
  rms(total) = 0.73525E-02    rms(broyden)= 0.73525E-02
  rms(prec ) = 0.13168E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2586
  2.8552  1.9603  1.9603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196464
  -Hartree energ DENC   =       -15.11568980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06687265
  PAW double counting   =       837.11641272     -802.13850288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.89171190
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84948969 eV

  energy without entropy =      -10.84948969  energy(sigma->0) =      -10.84948969


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




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


    POTLOK:  cpu time    0.0095: real time    0.0098
    SETDIJ:  cpu time    0.0233: real time    0.0234
     EDDAV:  cpu time    0.4104: real time    0.4133
       DOS:  cpu time    0.0003: real time    0.0004
    CHARGE:  cpu time    0.0294: real time    0.0296
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4732: real time    0.4769

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) :-0.1991247E-03  (-0.1988216E-04)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4584668 magnetization 

 Broyden mixing:
  rms(total) = 0.56052E-02    rms(broyden)= 0.56052E-02
  rms(prec ) = 0.64785E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1115
  0.9435  2.5713  2.5713  2.3601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196464
  -Hartree energ DENC   =       -15.16014893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05832607
  PAW double counting   =       838.79916508     -803.81880625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.92497634
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84968881 eV

  energy without entropy =      -10.84968881  energy(sigma->0) =      -10.84968881


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




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


    POTLOK:  cpu time    0.0090: real time    0.0094
    SETDIJ:  cpu time    0.0231: real time    0.0232
     EDDAV:  cpu time    0.3027: real time    0.3048
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0282: real time    0.0284
    MIXING:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.3637: real time    0.3665

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.2511586E-04  (-0.2965673E-05)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4584429 magnetization 

 Broyden mixing:
  rms(total) = 0.88482E-03    rms(broyden)= 0.88482E-03
  rms(prec ) = 0.98364E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9127
  2.9147  2.4370  2.0688  1.0714  1.0714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196464
  -Hartree energ DENC   =       -15.16764261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05811165
  PAW double counting   =       827.63367342     -792.65323989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.93215578
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84971393 eV

  energy without entropy =      -10.84971393  energy(sigma->0) =      -10.84971393


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




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


    POTLOK:  cpu time    0.0090: real time    0.0093
    SETDIJ:  cpu time    0.0232: real time    0.0233
     EDDAV:  cpu time    0.3963: real time    0.3992
       DOS:  cpu time    0.0002: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4286: real time    0.4320

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.2496336E-06  (-0.5691267E-07)
 number of electron       8.0000000 magnetization 
 augmentation part       -0.4584429 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29392320
  Ewald energy   TEWEN  =      -226.96196464
  -Hartree energ DENC   =       -15.16636216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05816089
  PAW double counting   =       828.90881073     -793.92792923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.93047684
  atomic energy  EATOM  =       206.13149246
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84971368 eV

  energy without entropy =      -10.84971368  energy(sigma->0) =      -10.84971368


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4802       2 -83.4802



 E-fermi :   5.8771     XC(G=0):  -9.3287     alpha+bet :-11.7344


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1983      2.00000
      2       5.6180      2.00000
      3       5.6180      2.00000
      4       5.6180      2.00000
      5       8.1755      0.00000
      6       8.1755      0.00000
      7       8.1755      0.00000
      8       8.7540      0.00000

 k-point     2 :       0.0625    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1480      2.00000
      2       5.0868      2.00000
      3       5.5354      2.00000
      4       5.5354      2.00000
      5       8.2152      0.00000
      6       8.2967      0.00000
      7       8.2967      0.00000
      8       9.1597      0.00000

 k-point     3 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.9978      2.00000
      2       4.0271      2.00000
      3       5.3355      2.00000
      4       5.3355      2.00000
      5       8.0621      0.00000
      6       8.5910      0.00000
      7       8.5910      0.00000
      8      10.1525      0.00000

 k-point     4 :       0.1875    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7508      2.00000
      2       2.8670      2.00000
      3       5.0974      2.00000
      4       5.0974      2.00000
      5       7.8215      0.00000
      6       8.9104      0.00000
      7       8.9104      0.00000
      8      11.2739      0.00000

 k-point     5 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.4133      2.00000
      2       1.7313      2.00000
      3       4.8727      2.00000
      4       4.8727      2.00000
      5       7.5784      0.00000
      6       9.1089      0.00000
      7       9.1089      0.00000
      8      12.3708      0.00000

 k-point     6 :       0.3125    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.9988      2.00000
      2       0.6745      2.00000
      3       4.6866      2.00000
      4       4.6866      2.00000
      5       7.3700      0.00000
      6       9.1388      0.00000
      7       9.1388      0.00000
      8      13.2552      0.00000

 k-point     7 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.5386      2.00000
      2      -0.2534      2.00000
      3       4.5499      2.00000
      4       4.5499      2.00000
      5       7.2138      0.00000
      6       9.0719      0.00000
      7       9.0719      0.00000
      8      13.4562      0.00000

 k-point     8 :       0.4375    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.1144      2.00000
      2      -0.9614      2.00000
      3       4.4670      2.00000
      4       4.4670      2.00000
      5       7.1179      0.00000
      6       8.9977      0.00000
      7       8.9977      0.00000
      8      13.3657      0.00000

 k-point     9 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9191      2.00000
      2      -1.2517      2.00000
      3       4.4393      2.00000
      4       4.4393      2.00000
      5       7.0856      0.00000
      6       8.9679      0.00000
      7       8.9679      0.00000
      8      13.3205      0.00000

 k-point    10 :       0.0625    0.0625    0.0000
  band No.  band energies     occupation 
      1      -6.1311      2.00000
      2       5.1862      2.00000
      3       5.3625      2.00000
      4       5.3625      2.00000
      5       8.0172      0.00000
      6       8.5136      0.00000
      7       8.5136      0.00000
      8       9.1673      0.00000

 k-point    11 :       0.1250    0.0625    0.0000
  band No.  band energies     occupation 
      1      -6.0141      2.00000
      2       4.3373      2.00000
      3       5.1121      2.00000
      4       5.2698      2.00000
      5       8.0117      0.00000
      6       8.5825      0.00000
      7       8.8729      0.00000
      8       9.8963      0.00000

 k-point    12 :       0.1875    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.7990      2.00000
      2       3.2296      2.00000
      3       4.8556      2.00000
      4       5.0787      2.00000
      5       8.0826      0.00000
      6       8.5781      0.00000
      7       9.2418      0.00000
      8      10.7894      0.00000

 k-point    13 :       0.2500    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.4908      2.00000
      2       2.1002      2.00000
      3       4.6336      2.00000
      4       4.8300      2.00000
      5       7.9482      0.00000
      6       8.7690      0.00000
      7       9.4820      0.00000
      8      11.3414      0.00000

 k-point    14 :       0.3125    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.1000      2.00000
      2       1.0246      2.00000
      3       4.4655      2.00000
      4       4.5835      2.00000
      5       7.7571      0.00000
      6       8.8967      0.00000
      7       9.5235      0.00000
      8      11.8257      0.00000

 k-point    15 :       0.3750    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.6496      2.00000
      2       0.0542      2.00000
      3       4.3594      2.00000
      4       4.3685      2.00000
      5       7.5936      0.00000
      6       8.9049      0.00000
      7       9.4238      0.00000
      8      12.5227      0.00000

 k-point    16 :       0.4375    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.1983      2.00000
      2      -0.7388      2.00000
      3       4.1993      2.00000
      4       4.3177      2.00000
      5       7.4809      0.00000
      6       8.8827      0.00000
      7       9.2828      0.00000
      8      13.2281      0.00000

 k-point    17 :       0.5000    0.0625    0.0000
  band No.  band energies     occupation 
      1      -3.8981      2.00000
      2      -1.1954      2.00000
      3       4.0838      2.00000
      4       4.3390      2.00000
      5       7.4274      0.00000
      6       8.8973      0.00000
      7       9.1664      0.00000
      8      13.4762      0.00000

 k-point    18 :      -0.4375    0.0625    0.0000
  band No.  band energies     occupation 
      1      -3.9666      2.00000
      2      -1.0953      2.00000
      3       4.0274      2.00000
      4       4.4200      2.00000
      5       7.4363      0.00000
      6       8.9734      0.00000
      7       9.1030      0.00000
      8      13.5087      0.00000

 k-point    19 :      -0.3750    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.3428      2.00000
      2      -0.5000      2.00000
      3       4.0345      2.00000
      4       4.5557      2.00000
      5       7.5075      0.00000
      6       9.0902      0.00000
      7       9.1038      0.00000
      8      13.4047      0.00000

 k-point    20 :      -0.3125    0.0625    0.0000
  band No.  band energies     occupation 
      1      -4.8044      2.00000
      2       0.3639      2.00000
      3       4.1080      2.00000
      4       4.7392      2.00000
      5       7.6381      0.00000
      6       9.0912      0.00000
      7       9.2470      0.00000
      8      12.8814      0.00000

 k-point    21 :      -0.2500    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.2389      2.00000
      2       1.3746      2.00000
      3       4.2496      2.00000
      4       4.9599      2.00000
      5       7.8216      0.00000
      6       9.0291      0.00000
      7       9.3132      0.00000
      8      12.1629      0.00000

 k-point    22 :      -0.1875    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.6038      2.00000
      2       2.4702      2.00000
      3       4.4585      2.00000
      4       5.1986      2.00000
      5       8.0426      0.00000
      6       8.8306      0.00000
      7       9.1800      0.00000
      8      11.4545      0.00000

 k-point    23 :      -0.1250    0.0625    0.0000
  band No.  band energies     occupation 
      1      -5.8816      2.00000
      2       3.5872      2.00000
      3       4.7345      2.00000
      4       5.4187      2.00000
      5       8.2681      0.00000
      6       8.5398      0.00000
      7       8.8291      0.00000
      8      10.6280      0.00000

 k-point    24 :      -0.0625    0.0625    0.0000
  band No.  band energies     occupation 
      1      -6.0643      2.00000
      2       4.5686      2.00000
      3       5.1060      2.00000
      4       5.5546      2.00000
      5       8.3138      0.00000
      6       8.4122      0.00000
      7       8.4203      0.00000
      8       9.7318      0.00000

 k-point    25 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9302      2.00000
      2       4.2660      2.00000
      3       4.8313      2.00000
      4       4.8313      2.00000
      5       7.6340      0.00000
      6       9.2906      0.00000
      7       9.2906      0.00000
      8       9.8401      0.00000

 k-point    26 :       0.1875    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7476      2.00000
      2       3.4454      2.00000
      3       4.5581      2.00000
      4       4.6409      2.00000
      5       7.5928      0.00000
      6       9.3380      0.00000
      7       9.7265      0.00000
      8      10.2401      0.00000

 k-point    27 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.4700      2.00000
      2       2.4121      2.00000
      3       4.3288      2.00000
      4       4.3926      2.00000
      5       7.7636      0.00000
      6       9.2444      0.00000
      7      10.0465      0.00000
      8      10.3576      0.00000

 k-point    28 :       0.3125    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.1055      2.00000
      2       1.3684      2.00000
      3       4.0959      2.00000
      4       4.1614      2.00000
      5       7.8701      0.00000
      6       9.2434      0.00000
      7      10.1489      0.00000
      8      10.5113      0.00000

 k-point    29 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6713      2.00000
      2       0.3897      2.00000
      3       3.8092      2.00000
      4       4.0639      2.00000
      5       7.8468      0.00000
      6       9.2118      0.00000
      7      10.0607      0.00000
      8      11.0585      0.00000

 k-point    30 :       0.4375    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.2092      2.00000
      2      -0.4553      2.00000
      3       3.5627      2.00000
      4       4.0391      2.00000
      5       7.7954      0.00000
      6       9.1438      0.00000
      7       9.8877      0.00000
      8      11.9225      0.00000

 k-point    31 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.8321      2.00000
      2      -1.0410      2.00000
      3       3.3721      2.00000
      4       4.0859      2.00000
      5       7.7819      0.00000
      6       9.1075      0.00000
      7       9.7124      0.00000
      8      12.9241      0.00000

 k-point    32 :      -0.4375    0.1250    0.0000
  band No.  band energies     occupation 
      1      -3.7655      2.00000
      2      -1.1359      2.00000
      3       3.2475      2.00000
      4       4.2002      2.00000
      5       7.8273      0.00000
      6       9.1335      0.00000
      7       9.5751      0.00000
      8      13.7564      0.00000

 k-point    33 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.0694      2.00000
      2      -0.6797      2.00000
      3       3.1969      2.00000
      4       4.3752      2.00000
      5       7.9316      0.00000
      6       9.2265      0.00000
      7       9.4829      0.00000
      8      13.4471      0.00000

 k-point    34 :      -0.3125    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5218      2.00000
      2       0.0999      2.00000
      3       3.2278      2.00000
      4       4.5997      2.00000
      5       8.0855      0.00000
      6       9.3620      0.00000
      7       9.4081      0.00000
      8      12.6164      0.00000

 k-point    35 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9714      2.00000
      2       1.0362      2.00000
      3       3.3511      2.00000
      4       4.8564      2.00000
      5       8.2749      0.00000
      6       9.2805      0.00000
      7       9.4543      0.00000
      8      11.8309      0.00000

 k-point    36 :      -0.1875    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.3609      2.00000
      2       2.0307      2.00000
      3       3.5918      2.00000
      4       5.1161      2.00000
      5       8.4746      0.00000
      6       9.0324      0.00000
      7       9.3226      0.00000
      8      11.3238      0.00000

 k-point    37 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6677      2.00000
      2       2.9434      2.00000
      3       4.0285      2.00000
      4       5.3281      2.00000
      5       8.5880      0.00000
      6       8.7280      0.00000
      7       8.9495      0.00000
      8      11.0500      0.00000

 k-point    38 :       0.1875    0.1875    0.0000
  band No.  band energies     occupation 
      1      -5.5973      2.00000
      2       3.2024      2.00000
      3       4.2698      2.00000
      4       4.2698      2.00000
      5       7.1825      0.00000
      6       9.6287      0.00000
      7      10.2549      0.00000
      8      10.2549      0.00000

 k-point    39 :       0.2500    0.1875    0.0000
  band No.  band energies     occupation 
      1      -5.3510      2.00000
      2       2.4740      2.00000
      3       3.9957      2.00000
      4       4.0273      2.00000
      5       7.1565      0.00000
      6       9.2990      0.00000
      7      10.5336      0.00000
      8      10.6963      0.00000

 k-point    40 :       0.3125    0.1875    0.0000
  band No.  band energies     occupation 
      1      -5.0147      2.00000
      2       1.5781      2.00000
      3       3.6448      2.00000
      4       3.8494      2.00000
      5       7.3513      0.00000
      6       9.2525      0.00000
      7      10.4696      0.00000
      8      10.9150      0.00000

 k-point    41 :       0.3750    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.6013      2.00000
      2       0.6650      2.00000
      3       3.2723      2.00000
      4       3.7453      2.00000
      5       7.4763      0.00000
      6       9.6624      0.00000
      7      10.3116      0.00000
      8      10.8878      0.00000

 k-point    42 :       0.4375    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.1407      2.00000
      2      -0.1775      2.00000
      3       2.9359      2.00000
      4       3.7187      2.00000
      5       7.5049      0.00000
      6      10.1530      0.00000
      7      10.4681      0.00000
      8      10.7194      0.00000

 k-point    43 :       0.5000    0.1875    0.0000
  band No.  band energies     occupation 
      1      -3.7135      2.00000
      2      -0.8399      2.00000
      3       2.6630      2.00000
      4       3.7693      2.00000
      5       7.5438      0.00000
      6      10.0372      0.00000
      7      10.5140      0.00000
      8      11.5003      0.00000

 k-point    44 :      -0.4375    0.1875    0.0000
  band No.  band energies     occupation 
      1      -3.5202      2.00000
      2      -1.1081      2.00000
      3       2.4686      2.00000
      4       3.8940      2.00000
      5       7.6460      0.00000
      6       9.9724      0.00000
      7      10.3264      0.00000
      8      12.6647      0.00000

 k-point    45 :      -0.3750    0.1875    0.0000
  band No.  band energies     occupation 
      1      -3.7290      2.00000
      2      -0.8118      2.00000
      3       2.3651      2.00000
      4       4.0857      2.00000
      5       7.8213      0.00000
      6       9.9640      0.00000
      7      10.1705      0.00000
      8      13.4547      0.00000

 k-point    46 :      -0.3125    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.1594      2.00000
      2      -0.1424      2.00000
      3       2.3691      2.00000
      4       4.3325      2.00000
      5       8.0574      0.00000
      6       9.9972      0.00000
      7      10.0178      0.00000
      8      12.4513      0.00000

 k-point    47 :      -0.2500    0.1875    0.0000
  band No.  band energies     occupation 
      1      -4.6180      2.00000
      2       0.6686      2.00000
      3       2.5165      2.00000
      4       4.6140      2.00000
      5       8.3203      0.00000
      6       9.7851      0.00000
      7       9.9885      0.00000
      8      11.6077      0.00000

 k-point    48 :      -0.1875    0.1875    0.0000
  band No.  band energies     occupation 
      1      -5.0281      2.00000
      2       1.4444      2.00000
      3       2.8939      2.00000
      4       4.8950      2.00000
      5       8.5341      0.00000
      6       9.4150      0.00000
      7       9.7086      0.00000
      8      11.2353      0.00000

 k-point    49 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1356      2.00000
      2       2.0996      2.00000
      3       3.7690      2.00000
      4       3.7690      2.00000
      5       6.7698      0.00000
      6       8.7545      0.00000
      7      11.3092      0.00000
      8      11.3092      0.00000

 k-point    50 :       0.3125    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.8284      2.00000
      2       1.4490      2.00000
      3       3.4539      2.00000
      4       3.5750      2.00000
      5       6.7858      0.00000
      6       8.4371      0.00000
      7      11.5793      0.00000
      8      11.7216      0.00000

 k-point    51 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4389      2.00000
      2       0.7025      2.00000
      3       3.0029      2.00000
      4       3.4559      2.00000
      5       6.9892      0.00000
      6       8.5217      0.00000
      7      11.5282      0.00000
      8      11.8268      0.00000

 k-point    52 :       0.4375    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.9886      2.00000
      2      -0.0474      2.00000
      3       2.5440      2.00000
      4       3.4166      2.00000
      5       7.0956      0.00000
      6       9.1171      0.00000
      7      11.3920      0.00000
      8      11.7061      0.00000

 k-point    53 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.5338      2.00000
      2      -0.7061      2.00000
      3       2.1548      2.00000
      4       3.4578      2.00000
      5       7.1601      0.00000
      6      10.0508      0.00000
      7      11.2661      0.00000
      8      11.4966      0.00000

 k-point    54 :      -0.4375    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2361      2.00000
      2      -1.0906      2.00000
      3       1.8684      2.00000
      4       3.5774      2.00000
      5       7.2774      0.00000
      6      10.9657      0.00000
      7      11.2759      0.00000
      8      11.3829      0.00000

 k-point    55 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3365      2.00000
      2      -0.9562      2.00000
      3       1.7073      2.00000
      4       3.7691      2.00000
      5       7.4743      0.00000
      6      11.0207      0.00000
      7      11.0622      0.00000
      8      12.5033      0.00000

 k-point    56 :      -0.3125    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7338      2.00000
      2      -0.4295      2.00000
      3       1.7078      2.00000
      4       4.0219      2.00000
      5       7.7448      0.00000
      6      10.8025      0.00000
      7      10.9743      0.00000
      8      12.3763      0.00000

 k-point    57 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1938      2.00000
      2       0.1782      2.00000
      3       1.9480      2.00000
      4       4.3154      2.00000
      5       8.0565      0.00000
      6      10.3680      0.00000
      7      10.7023      0.00000
      8      11.6610      0.00000

 k-point    58 :       0.3125    0.3125    0.0000
  band No.  band energies     occupation 
      1      -4.5498      2.00000
      2       0.9932      2.00000
      3       3.3623      2.00000
      4       3.3623      2.00000
      5       6.4540      0.00000
      6       7.8935      0.00000
      7      12.4154      0.00000
      8      12.4154      0.00000

 k-point    59 :       0.3750    0.3125    0.0000
  band No.  band energies     occupation 
      1      -4.1859      2.00000
      2       0.4008      2.00000
      3       3.0436      2.00000
      4       3.2241      2.00000
      5       6.5237      0.00000
      6       7.6742      0.00000
      7      12.7059      0.00000
      8      12.7824      0.00000

 k-point    60 :       0.4375    0.3125    0.0000
  band No.  band energies     occupation 
      1      -3.7517      2.00000
      2      -0.2203      2.00000
      3       2.5359      2.00000
      4       3.1663      2.00000
      5       6.7164      0.00000
      6       7.9520      0.00000
      7      12.6735      0.00000
      8      12.7881      0.00000

 k-point    61 :       0.5000    0.3125    0.0000
  band No.  band energies     occupation 
      1      -3.2861      2.00000
      2      -0.8040      2.00000
      3       2.0213      2.00000
      4       3.1908      2.00000
      5       6.8126      0.00000
      6       8.7439      0.00000
      7      12.5504      0.00000
      8      12.6077      0.00000

 k-point    62 :      -0.4375    0.3125    0.0000
  band No.  band energies     occupation 
      1      -2.9128      2.00000
      2      -1.2229      2.00000
      3       1.6110      2.00000
      4       3.2964      2.00000
      5       6.9312      0.00000
      6       9.8102      0.00000
      7      12.3648      0.00000
      8      12.4273      0.00000

 k-point    63 :      -0.3750    0.3125    0.0000
  band No.  band energies     occupation 
      1      -2.9169      2.00000
      2      -1.2071      2.00000
      3       1.3712      2.00000
      4       3.4781      2.00000
      5       7.1293      0.00000
      6      11.0049      0.00000
      7      12.0691      0.00000
      8      12.3472      0.00000

 k-point    64 :      -0.3125    0.3125    0.0000
  band No.  band energies     occupation 
      1      -3.2823      2.00000
      2      -0.8236      2.00000
      3       1.3743      2.00000
      4       3.7260      2.00000
      5       7.4092      0.00000
      6      11.5738      0.00000
      7      11.7895      0.00000
      8      12.5516      0.00000

 k-point    65 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.8468      2.00000
      2      -0.0945      2.00000
      3       3.0648      2.00000
      4       3.0648      2.00000
      5       6.2683      0.00000
      6       7.1940      0.00000
      7      13.5572      0.00000
      8      13.5572      0.00000

 k-point    66 :       0.4375    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.4320      2.00000
      2      -0.6387      2.00000
      3       2.7697      2.00000
      4       2.9856      2.00000
      5       6.3928      0.00000
      6       7.0995      0.00000
      7      13.8659      0.00000
      8      13.8729      0.00000

 k-point    67 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9673      2.00000
      2      -1.1612      2.00000
      3       2.2590      2.00000
      4       2.9896      2.00000
      5       6.5489      0.00000
      6       7.6034      0.00000
      7      13.7945      0.00000
      8      13.8503      0.00000

 k-point    68 :      -0.4375    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5482      2.00000
      2      -1.5722      2.00000
      3       1.7560      2.00000
      4       3.0762      2.00000
      5       6.6634      0.00000
      6       8.5604      0.00000
      7      13.5276      0.00000
      8      13.7388      0.00000

 k-point    69 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5439      2.00000
      2      -1.5466      2.00000
      3       1.4165      2.00000
      4       3.2418      2.00000
      5       6.8522      0.00000
      6       9.7309      0.00000
      7      13.0008      0.00000
      8      13.5364      0.00000

 k-point    70 :       0.4375    0.4375    0.0000
  band No.  band energies     occupation 
      1      -3.0358      2.00000
      2      -1.1423      2.00000
      3       2.8839      2.00000
      4       2.8839      2.00000
      5       6.2347      0.00000
      6       6.6859      0.00000
      7      14.7123      0.00000
      8      14.7123      0.00000

 k-point    71 :       0.5000    0.4375    0.0000
  band No.  band energies     occupation 
      1      -2.5788      2.00000
      2      -1.6396      2.00000
      3       2.6328      2.00000
      4       2.8652      2.00000
      5       6.3886      0.00000
      6       6.7468      0.00000
      7      14.9391      0.00000
      8      15.0113      0.00000

 k-point    72 :      -0.4375    0.4375    0.0000
  band No.  band energies     occupation 
      1      -2.2006      2.00000
      2      -1.9831      2.00000
      3       2.1678      2.00000
      4       2.9302      2.00000
      5       6.4927      0.00000
      6       7.4865      0.00000
      7      14.5475      0.00000
      8      14.8974      0.00000

 k-point    73 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.1290      2.00000
      2      -2.1290      2.00000
      3       2.8232      2.00000
      4       2.8232      2.00000
      5       6.3695      0.00000
      6       6.3695      0.00000
      7      15.5569      0.00000
      8      15.5569      0.00000

 k-point    74 :       0.1875    0.1250    0.0625
  band No.  band energies     occupation 
      1      -5.8644      2.00000
      2       3.7263      2.00000
      3       4.5710      2.00000
      4       5.1995      2.00000
      5       7.9917      0.00000
      6       8.8274      0.00000
      7       9.1659      0.00000
      8      10.4213      0.00000

 k-point    75 :       0.2500    0.1250    0.0625
  band No.  band energies     occupation 
      1      -5.6180      2.00000
      2       2.7741      2.00000
      3       4.1612      2.00000
      4       5.0420      2.00000
      5       8.1544      0.00000
      6       8.8192      0.00000
      7       9.5395      0.00000
      8      10.7642      0.00000

 k-point    76 :       0.3125    0.1250    0.0625
  band No.  band energies     occupation 
      1      -5.2814      2.00000
      2       1.7215      2.00000
      3       3.8922      2.00000
      4       4.8099      2.00000
      5       8.1907      0.00000
      6       8.8790      0.00000
      7       9.7699      0.00000
      8      10.9720      0.00000

 k-point    77 :       0.3750    0.1250    0.0625
  band No.  band energies     occupation 
      1      -4.8676      2.00000
      2       0.7052      2.00000
      3       3.7093      2.00000
      4       4.5727      2.00000
      5       8.0799      0.00000
      6       8.9319      0.00000
      7       9.7832      0.00000
      8      11.4597      0.00000

 k-point    78 :       0.4375    0.1250    0.0625
  band No.  band energies     occupation 
      1      -4.4075      2.00000
      2      -0.2018      2.00000
      3       3.5949      2.00000
      4       4.3731      2.00000
      5       7.9602      0.00000
      6       8.8904      0.00000
      7       9.6933      0.00000
      8      12.2427      0.00000

 k-point    79 :       0.5000    0.1250    0.0625
  band No.  band energies     occupation 
      1      -3.9819      2.00000
      2      -0.9007      2.00000
      3       3.5357      2.00000
      4       4.2391      2.00000
      5       7.8799      0.00000
      6       8.8304      0.00000
      7       9.6040      0.00000
      8      13.1448      0.00000

 k-point    80 :      -0.4375    0.1250    0.0625
  band No.  band energies     occupation 
      1      -3.7849      2.00000
      2      -1.1895      2.00000
      3       3.5181      2.00000
      4       4.1915      2.00000
      5       7.8522      0.00000
      6       8.8055      0.00000
      7       9.5689      0.00000
      8      13.6756      0.00000

 k-point    81 :       0.2500    0.1875    0.0625
  band No.  band energies     occupation 
      1      -5.5333      2.00000
      2       2.8199      2.00000
      3       4.0068      2.00000
      4       4.5623      2.00000
      5       7.5571      0.00000
      6       9.4769      0.00000
      7      10.1571      0.00000
      8      10.1817      0.00000

 k-point    82 :       0.3125    0.1875    0.0625
  band No.  band energies     occupation 
      1      -5.2264      2.00000
      2       1.9517      2.00000
      3       3.5943      2.00000
      4       4.3840      2.00000
      5       7.7604      0.00000
      6       9.4485      0.00000
      7      10.0610      0.00000
      8      10.5187      0.00000

 k-point    83 :       0.3750    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.8369      2.00000
      2       1.0066      2.00000
      3       3.3116      2.00000
      4       4.1604      2.00000
      5       7.9193      0.00000
      6       9.5002      0.00000
      7      10.1181      0.00000
      8      10.6575      0.00000

 k-point    84 :       0.4375    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.3871      2.00000
      2       0.1054      2.00000
      3       3.1015      2.00000
      4       3.9764      2.00000
      5       7.9533      0.00000
      6       9.3738      0.00000
      7      10.5470      0.00000
      8      10.8106      0.00000

 k-point    85 :       0.5000    0.1875    0.0625
  band No.  band energies     occupation 
      1      -3.9342      2.00000
      2      -0.6523      2.00000
      3       2.9372      2.00000
      4       3.8790      2.00000
      5       7.9662      0.00000
      6       9.2020      0.00000
      7      10.4780      0.00000
      8      11.7284      0.00000

 k-point    86 :      -0.4375    0.1875    0.0625
  band No.  band energies     occupation 
      1      -3.6311      2.00000
      2      -1.0954      2.00000
      3       2.8142      2.00000
      4       3.8840      2.00000
      5       8.0228      0.00000
      6       9.0680      0.00000
      7      10.3922      0.00000
      8      12.8261      0.00000

 k-point    87 :      -0.3750    0.1875    0.0625
  band No.  band energies     occupation 
      1      -3.7040      2.00000
      2      -0.9915      2.00000
      3       2.7433      2.00000
      4       3.9854      2.00000
      5       8.1385      0.00000
      6       8.9941      0.00000
      7      10.3473      0.00000
      8      13.1135      0.00000

 k-point    88 :      -0.3125    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.0855      2.00000
      2      -0.4104      2.00000
      3       2.7416      2.00000
      4       4.1669      2.00000
      5       8.3025      0.00000
      6       8.9806      0.00000
      7      10.3384      0.00000
      8      12.0784      0.00000

 k-point    89 :      -0.2500    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.5476      2.00000
      2       0.4055      2.00000
      3       2.8294      2.00000
      4       4.4062      2.00000
      5       8.4857      0.00000
      6       8.9868      0.00000
      7      10.3208      0.00000
      8      11.2210      0.00000

 k-point    90 :      -0.1875    0.1875    0.0625
  band No.  band energies     occupation 
      1      -4.9801      2.00000
      2       1.3059      2.00000
      3       3.0419      2.00000
      4       4.6712      2.00000
      5       8.6138      0.00000
      6       8.9179      0.00000
      7      10.2170      0.00000
      8      10.6874      0.00000

 k-point    91 :      -0.1250    0.1875    0.0625
  band No.  band energies     occupation 
      1      -5.3425      2.00000
      2       2.1464      2.00000
      3       3.4605      2.00000
      4       4.9100      2.00000
      5       8.4324      0.00000
      6       8.9055      0.00000
      7       9.9059      0.00000
      8      10.6025      0.00000

 k-point    92 :       0.3125    0.2500    0.0625
  band No.  band energies     occupation 
      1      -5.0746      2.00000
      2       1.8642      2.00000
      3       3.5073      2.00000
      4       3.9276      2.00000
      5       7.1541      0.00000
      6       8.9717      0.00000
      7      10.7173      0.00000
      8      11.2421      0.00000

 k-point    93 :       0.3750    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.7117      2.00000
      2       1.1062      2.00000
      3       3.0890      2.00000
      4       3.7366      2.00000
      5       7.3885      0.00000
      6       8.9510      0.00000
      7      10.6005      0.00000
      8      11.5836      0.00000

 k-point    94 :       0.4375    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.2786      2.00000
      2       0.3030      2.00000
      3       2.7341      2.00000
      4       3.5703      2.00000
      5       7.5443      0.00000
      6       9.4158      0.00000
      7      10.3931      0.00000
      8      11.6403      0.00000

 k-point    95 :       0.5000    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.8154      2.00000
      2      -0.4414      2.00000
      3       2.4320      2.00000
      4       3.4974      2.00000
      5       7.6082      0.00000
      6      10.1134      0.00000
      7      10.3394      0.00000
      8      11.5559      0.00000

 k-point    96 :      -0.4375    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.4348      2.00000
      2      -0.9777      2.00000
      3       2.1940      2.00000
      4       3.5284      2.00000
      5       7.6961      0.00000
      6       9.9593      0.00000
      7      11.3730      0.00000
      8      11.4558      0.00000

 k-point    97 :      -0.3750    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.3768      2.00000
      2      -1.0508      2.00000
      3       2.0388      2.00000
      4       3.6539      2.00000
      5       7.8525      0.00000
      6       9.8104      0.00000
      7      11.3451      0.00000
      8      12.5788      0.00000

 k-point    98 :      -0.3125    0.2500    0.0625
  band No.  band energies     occupation 
      1      -3.6958      2.00000
      2      -0.6103      2.00000
      3       1.9897      2.00000
      4       3.8589      2.00000
      5       8.0810      0.00000
      6       9.6984      0.00000
      7      11.2508      0.00000
      8      12.0173      0.00000

 k-point    99 :      -0.2500    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.1509      2.00000
      2       0.0705      2.00000
      3       2.0864      2.00000
      4       4.1228      2.00000
      5       8.3616      0.00000
      6       9.5599      0.00000
      7      10.9862      0.00000
      8      11.2554      0.00000

 k-point   100 :      -0.1875    0.2500    0.0625
  band No.  band energies     occupation 
      1      -4.5964      2.00000
      2       0.7608      2.00000
      3       2.4097      2.00000
      4       4.4126      2.00000
      5       8.6431      0.00000
      6       9.2171      0.00000
      7      10.6179      0.00000
      8      10.8163      0.00000

 k-point   101 :       0.3750    0.3125    0.0625
  band No.  band energies     occupation 
      1      -4.4934      2.00000
      2       0.8677      2.00000
      3       3.1079      2.00000
      4       3.3984      2.00000
      5       6.8408      0.00000
      6       8.1545      0.00000
      7      11.6928      0.00000
      8      12.3783      0.00000

 k-point   102 :       0.4375    0.3125    0.0625
  band No.  band energies     occupation 
      1      -4.0815      2.00000
      2       0.2192      2.00000
      3       2.6719      2.00000
      4       3.2303      2.00000
      5       7.0981      0.00000
      6       8.2762      0.00000
      7      11.5408      0.00000
      8      12.7093      0.00000

 k-point   103 :       0.5000    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.6204      2.00000
      2      -0.4282      2.00000
      3       2.2184      2.00000
      4       3.1623      2.00000
      5       7.2322      0.00000
      6       8.9403      0.00000
      7      11.3224      0.00000
      8      12.7261      0.00000

 k-point   104 :      -0.4375    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.1897      2.00000
      2      -0.9703      2.00000
      3       1.8368      2.00000
      4       3.1990      2.00000
      5       7.3318      0.00000
      6       9.9294      0.00000
      7      11.1172      0.00000
      8      12.6229      0.00000

 k-point   105 :      -0.3750    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.0125      2.00000
      2      -1.1726      2.00000
      3       1.5785      2.00000
      4       3.3295      2.00000
      5       7.4928      0.00000
      6      10.7631      0.00000
      7      11.2649      0.00000
      8      12.4774      0.00000

 k-point   106 :      -0.3125    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.2607      2.00000
      2      -0.8769      2.00000
      3       1.4862      2.00000
      4       3.5411      2.00000
      5       7.7326      0.00000
      6      10.6588      0.00000
      7      11.9605      0.00000
      8      12.2437      0.00000

 k-point   107 :      -0.2500    0.3125    0.0625
  band No.  band energies     occupation 
      1      -3.7012      2.00000
      2      -0.3740      2.00000
      3       1.6288      2.00000
      4       3.8157      2.00000
      5       8.0380      0.00000
      6      10.2873      0.00000
      7      11.2403      0.00000
      8      11.9335      0.00000

 k-point   108 :       0.4375    0.3750    0.0625
  band No.  band energies     occupation 
      1      -3.7975      2.00000
      2      -0.1472      2.00000
      3       2.8251      2.00000
      4       3.0054      2.00000
      5       6.6505      0.00000
      6       7.4893      0.00000
      7      12.7308      0.00000
      8      13.5452      0.00000

 k-point   109 :       0.5000    0.3750    0.0625
  band No.  band energies     occupation 
      1      -3.3470      2.00000
      2      -0.7021      2.00000
      3       2.3717      2.00000
      4       2.9021      2.00000
      5       6.9096      0.00000
      6       7.7975      0.00000
      7      12.5495      0.00000
      8      13.8661      0.00000

 k-point   110 :      -0.4375    0.3750    0.0625
  band No.  band energies     occupation 
      1      -2.8887      2.00000
      2      -1.2005      2.00000
      3       1.8709      2.00000
      4       2.9316      2.00000
      5       7.0308      0.00000
      6       8.6586      0.00000
      7      12.3227      0.00000
      8      13.8254      0.00000

 k-point   111 :      -0.3750    0.3750    0.0625
  band No.  band energies     occupation 
      1      -2.6246      2.00000
      2      -1.4573      2.00000
      3       1.4904      2.00000
      4       3.0565      2.00000
      5       7.1851      0.00000
      6       9.7744      0.00000
      7      12.0953      0.00000
      8      13.2388      0.00000

 k-point   112 :      -0.3125    0.3750    0.0625
  band No.  band energies     occupation 
      1      -2.8360      2.00000
      2      -1.2368      2.00000
      3       1.3303      2.00000
      4       3.2647      2.00000
      5       7.4213      0.00000
      6      10.9653      0.00000
      7      11.7668      0.00000
      8      12.2816      0.00000

 k-point   113 :       0.5000    0.4375    0.0625
  band No.  band energies     occupation 
      1      -2.9974      2.00000
      2      -1.1494      2.00000
      3       2.6681      2.00000
      4       2.7542      2.00000
      5       6.6049      0.00000
      6       7.0119      0.00000
      7      13.8138      0.00000
      8      14.7033      0.00000

 k-point   114 :      -0.4375    0.4375    0.0625
  band No.  band energies     occupation 
      1      -2.5278      2.00000
      2      -1.6222      2.00000
      3       2.2153      2.00000
      4       2.7435      2.00000
      5       6.8221      0.00000
      6       7.5480      0.00000
      7      13.6148      0.00000
      8      14.6330      0.00000

 k-point   115 :      -0.3750    0.4375    0.0625
  band No.  band energies     occupation 
      1      -2.2875      2.00000
      2      -1.8167      2.00000
      3       1.7510      2.00000
      4       2.8570      2.00000
      5       6.9614      0.00000
      6       8.5659      0.00000
      7      13.2450      0.00000
      8      13.5721      0.00000

 k-point   116 :      -0.4375    0.5000    0.0625
  band No.  band energies     occupation 
      1      -2.1081      2.00000
      2      -2.1081      2.00000
      3       2.6429      2.00000
      4       2.6429      2.00000
      5       6.7207      0.00000
      6       6.7207      0.00000
      7      14.8874      0.00000
      8      14.8874      0.00000

 k-point   117 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.8932      2.00000
      2       1.3496      2.00000
      3       2.9653      2.00000
      4       4.2176      2.00000
      5       8.0618      0.00000
      6       9.4468      0.00000
      7       9.8217      0.00000
      8      11.0604      0.00000

 k-point   118 :       0.4375    0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.4827      2.00000
      2       0.6025      2.00000
      3       2.5731      2.00000
      4       3.9669      2.00000
      5       8.3589      0.00000
      6       9.4032      0.00000
      7       9.8807      0.00000
      8      11.4036      0.00000

 k-point   119 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1      -4.0235      2.00000
      2      -0.1704      2.00000
      3       2.3613      2.00000
      4       3.7300      2.00000
      5       8.4832      0.00000
      6       9.1488      0.00000
      7      10.5972      0.00000
      8      11.4981      0.00000

 k-point   120 :      -0.4375    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.5927      2.00000
      2      -0.8127      2.00000
      3       2.2597      2.00000
      4       3.5656      2.00000
      5       8.5632      0.00000
      6       8.9076      0.00000
      7      11.4462      0.00000
      8      11.6616      0.00000

 k-point   121 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.3891      2.00000
      2      -1.0902      2.00000
      3       2.2299      2.00000
      4       3.5069      2.00000
      5       8.6430      0.00000
      6       8.7649      0.00000
      7      11.4668      0.00000
      8      12.6860      0.00000

 k-point   122 :       0.4375    0.3125    0.1250
  band No.  band energies     occupation 
      1      -4.3267      2.00000
      2       0.5364      2.00000
      3       2.5815      2.00000
      4       3.5105      2.00000
      5       7.7638      0.00000
      6       8.8766      0.00000
      7      10.4115      0.00000
      8      12.2720      0.00000

 k-point   123 :       0.5000    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.8797      2.00000
      2      -0.1040      2.00000
      3       2.2113      2.00000
      4       3.2686      2.00000
      5       8.0725      0.00000
      6       9.2799      0.00000
      7      10.1562      0.00000
      8      12.6223      0.00000

 k-point   124 :      -0.4375    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.4232      2.00000
      2      -0.7168      2.00000
      3       1.9560      2.00000
      4       3.1151      2.00000
      5       8.2031      0.00000
      6       9.8039      0.00000
      7      10.2674      0.00000
      8      12.6903      0.00000

 k-point   125 :      -0.3750    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.1119      2.00000
      2      -1.1038      2.00000
      3       1.7912      2.00000
      4       3.0904      2.00000
      5       8.3406      0.00000
      6       9.6222      0.00000
      7      11.3485      0.00000
      8      12.6426      0.00000

 k-point   126 :      -0.3125    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.2000      2.00000
      2      -0.9936      2.00000
      3       1.7230      2.00000
      4       3.1933      2.00000
      5       8.5426      0.00000
      6       9.4521      0.00000
      7      11.5974      0.00000
      8      12.5769      0.00000

 k-point   127 :      -0.2500    0.3125    0.1250
  band No.  band energies     occupation 
      1      -3.5966      2.00000
      2      -0.4935      2.00000
      3       1.7875      2.00000
      4       3.4016      2.00000
      5       8.8106      0.00000
      6       9.2940      0.00000
      7      10.5705      0.00000
      8      12.4929      0.00000

 k-point   128 :      -0.1875    0.3125    0.1250
  band No.  band energies     occupation 
      1      -4.0576      2.00000
      2       0.0951      2.00000
      3       2.0504      2.00000
      4       3.6794      2.00000
      5       8.9532      0.00000
      6       9.1208      0.00000
      7       9.9420      0.00000
      8      12.1144      0.00000

 k-point   129 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.6534      2.00000
      2      -0.3098      2.00000
      3       2.3294      2.00000
      4       2.9214      2.00000
      5       7.5743      0.00000
      6       8.2775      0.00000
      7      11.3051      0.00000
      8      13.5087      0.00000

 k-point   130 :      -0.4375    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.1892      2.00000
      2      -0.8414      2.00000
      3       1.9689      2.00000
      4       2.7345      2.00000
      5       7.8680      0.00000
      6       8.8764      0.00000
      7      11.0427      0.00000
      8      13.8426      0.00000

 k-point   131 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.7996      2.00000
      2      -1.2585      2.00000
      3       1.6490      2.00000
      4       2.7254      2.00000
      5       8.0138      0.00000
      6       9.8878      0.00000
      7      10.8324      0.00000
      8      12.9722      0.00000

 k-point   132 :      -0.3125    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.7795      2.00000
      2      -1.2720      2.00000
      3       1.4627      2.00000
      4       2.8557      2.00000
      5       8.2122      0.00000
      6      10.4498      0.00000
      7      11.2410      0.00000
      8      11.7701      0.00000

 k-point   133 :      -0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1      -3.1433      2.00000
      2      -0.9006      2.00000
      3       1.4865      2.00000
      4       3.0921      2.00000
      5       8.4834      0.00000
      6      10.1337      0.00000
      7      10.7856      0.00000
      8      12.5830      0.00000

 k-point   134 :      -0.4375    0.4375    0.1250
  band No.  band energies     occupation 
      1      -2.8888      2.00000
      2      -1.1835      2.00000
      3       2.2236      2.00000
      4       2.5071      2.00000
      5       7.5156      0.00000
      6       7.8544      0.00000
      7      12.2958      0.00000
      8      14.4205      0.00000

 k-point   135 :      -0.3750    0.4375    0.1250
  band No.  band energies     occupation 
      1      -2.4484      2.00000
      2      -1.6020      2.00000
      3       1.8494      2.00000
      4       2.4497      2.00000
      5       7.7629      0.00000
      6       8.6750      0.00000
      7      12.0405      0.00000
      8      13.1490      0.00000

 k-point   136 :      -0.3125    0.4375    0.1250
  band No.  band energies     occupation 
      1      -2.4009      2.00000
      2      -1.6204      2.00000
      3       1.5293      2.00000
      4       2.5982      2.00000
      5       7.9485      0.00000
      6       9.8231      0.00000
      7      11.7139      0.00000
      8      11.9759      0.00000

 k-point   137 :      -0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1      -2.0552      2.00000
      2      -2.0552      2.00000
      3       2.2780      2.00000
      4       2.2780      2.00000
      5       7.6044      0.00000
      6       7.6044      0.00000
      7      13.3721      0.00000
      8      13.3721      0.00000

 k-point   138 :      -0.4375    0.3750    0.1875
  band No.  band energies     occupation 
      1      -3.4275      2.00000
      2      -0.5744      2.00000
      3       1.8421      2.00000
      4       2.9440      2.00000
      5       8.7777      0.00000
      6       9.3463      0.00000
      7       9.9057      0.00000
      8      13.4482      0.00000

 k-point   139 :      -0.3750    0.3750    0.1875
  band No.  band energies     occupation 
      1      -2.9852      2.00000
      2      -1.0474      2.00000
      3       1.6443      2.00000
      4       2.7086      2.00000
      5       9.0810      0.00000
      6       9.5074      0.00000
      7      10.2757      0.00000
      8      12.7517      0.00000

 k-point   140 :      -0.3125    0.3750    0.1875
  band No.  band energies     occupation 
      1      -2.7586      2.00000
      2      -1.2894      2.00000
      3       1.5852      2.00000
      4       2.6232      2.00000
      5       9.1651      0.00000
      6       9.4051      0.00000
      7      11.2286      0.00000
      8      11.6338      0.00000

 k-point   141 :      -0.3750    0.4375    0.1875
  band No.  band energies     occupation 
      1      -2.7301      2.00000
      2      -1.2716      2.00000
      3       1.8078      2.00000
      4       2.3532      2.00000
      5       8.7168      0.00000
      6       8.9994      0.00000
      7      10.7685      0.00000
      8      12.9179      0.00000

 k-point   142 :      -0.3125    0.4375    0.1875
  band No.  band energies     occupation 
      1      -2.3856      2.00000
      2      -1.5927      2.00000
      3       1.6518      2.00000
      4       2.2353      2.00000
      5       8.9848      0.00000
      6       9.9064      0.00000
      7      10.5989      0.00000
      8      11.5961      0.00000

 k-point   143 :      -0.2500    0.4375    0.1875
  band No.  band energies     occupation 
      1      -2.5549      2.00000
      2      -1.4251      2.00000
      3       1.5536      2.00000
      4       2.3898      2.00000
      5       9.1945      0.00000
      6      10.0488      0.00000
      7      10.4934      0.00000
      8      11.4214      0.00000

 k-point   144 :      -0.3125    0.5000    0.1875
  band No.  band energies     occupation 
      1      -1.9989      2.00000
      2      -1.9989      2.00000
      3       1.9718      2.00000
      4       1.9718      2.00000
      5       8.7869      0.00000
      6       8.7869      0.00000
      7      11.7865      0.00000
      8      11.7865      0.00000

 k-point   145 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -1.9743      2.00000
      2      -1.9743      2.00000
      3       1.8559      2.00000
      4       1.8559      2.00000
      5       9.8888      0.00000
      6       9.8888      0.00000
      7      10.5513      0.00000
      8      10.5513      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
  5.528  -2.064   0.000   0.000   0.000  -0.000   0.000   0.000
 -2.064   0.888  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   2.900   0.000   0.000  -0.648  -0.000  -0.000
  0.000   0.000   0.000   2.900   0.000  -0.000  -0.648  -0.000
  0.000   0.000   0.000   0.000   2.900  -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    0.0291: real time    0.0293
    FORLOC:  cpu time    0.0003: real time    0.0003
    FORNL :  cpu time    0.0128: real time    0.0129
    STRESS:  cpu time    0.1584: real time    0.1595
    FORCOR:  cpu time    0.0083: real time    0.0083
    FORHAR:  cpu time    0.0021: real time    0.0021
    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     5.05605     5.05605     5.05605     0.00000     0.00000     0.00000
  E(xc)     -25.24624   -25.24624   -25.24624     0.00000     0.00000     0.00000
  Local     -29.51624   -29.51624   -29.51623     0.00000     0.00000     0.00001
  n-local    73.86017    77.19951    81.34821    -0.89316    -0.96052    -0.01856
  augment   -11.65128   -11.65128   -11.65129    -0.00000    -0.00000    -0.00001
  Kinetic    53.03326    55.01690    60.70601     0.86437     1.27235    -0.57319
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00355     0.00355     0.00355     0.00000    -0.00000     0.00000
  in kB       0.13913     0.13913     0.13913     0.00000    -0.00000     0.00000
  external pressure =        0.14 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
     3.348646520  0.000000000  1.933341970     0.298628116 -0.105580983  0.000000000
     1.116215510  3.157134220  1.933341970     0.000000000  0.316742948  0.000000000
     0.000000000  0.000000000  3.866683940    -0.149314058 -0.105580983  0.258619534

  length of vectors
     3.866683940  3.866683944  3.866683940     0.316742948  0.316742948  0.316742948


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.286E-07 0.637E-07 0.120E-07   0.557E-07 -.104E-06 0.646E-15   -.141E-16 -.445E-16 0.204E-16   -.812E-09 -.568E-09 -.140E-08
   0.286E-07 -.637E-07 -.120E-07   -.557E-07 0.104E-06 -.798E-15   0.106E-16 0.480E-16 -.161E-16   0.812E-09 0.568E-09 0.140E-08
 -----------------------------------------------------------------------------------------------
   -.326E-13 0.320E-13 0.104E-12   -.496E-15 -.464E-16 -.152E-15   -.356E-17 0.352E-17 0.433E-17   -.127E-14 -.151E-14 0.114E-14


 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  =       -10.84971368 eV

  energy  without entropy=      -10.84971368  energy(sigma->0) =      -10.84971368



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


    POTLOK:  cpu time    0.0319: real time    0.0321


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


     LOOP+:  cpu time    4.7666: real time    4.8066
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    41710. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7077. kBytes
   fftplans  :        858. kBytes
   grid      :       1969. kBytes
   one-center:          6. kBytes
   wavefun   :       1800. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        5.673
                            User time (sec):        5.197
                          System time (sec):        0.476
                         Elapsed time (sec):        5.957
  
                   Maximum memory used (kb):       71696.
                   Average memory used (kb):           0.
  
                          Minor page faults:        15953
                          Major page faults:            3
                 Voluntary context switches:          257
