 vasp.5.4.1 05Feb16 (build Oct 07 2016 10:25:09) complex                        
  
 executed on           IFC91_ompi date 2018.06.29  11:43:51
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Si 05Jan2001                  
 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=    0.0061 (will be added to EATOM!!)
 
 
 POSCAR: # Compound: Si2. Old comment: 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  0.875  0.875  0.875-   2 2.37   2 2.37   2 2.40   2 2.40
   2  0.130  0.130  0.120-   1 2.37   1 2.37   1 2.40   1 2.40
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.5000000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7500000000,   2.7500000000)
 A2 = (   2.7500000000,   0.0000000000,   2.7500000000)
 A3 = (   2.7500000000,   2.7500000000,   0.0000000000)


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  8 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is D_2h.


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  8 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is D_2h.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: # No comment                            

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   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
    3    -1.000000     0.000000     1.000000     0.000000     0.000000     0.005000     0.005000     0.995000
    4     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.500000
    5    -1.000000   180.000000     0.000000     0.000000     1.000000     0.005000     0.005000     0.495000
    6     1.000000   180.000000     0.707107     0.707107     0.000000     0.005000     0.005000     0.495000
    7    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.500000
    8     1.000000   180.000000     0.707107    -0.707107     0.000000     0.005000     0.005000     0.995000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    171 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.100000  0.000000  0.000000      4.000000
  0.200000  0.000000  0.000000      4.000000
  0.300000  0.000000  0.000000      4.000000
  0.400000  0.000000  0.000000      4.000000
  0.500000  0.000000  0.000000      2.000000
  0.100000  0.100000  0.000000      2.000000
  0.200000  0.100000  0.000000      4.000000
  0.300000  0.100000  0.000000      4.000000
  0.400000  0.100000  0.000000      4.000000
  0.500000  0.100000  0.000000      4.000000
 -0.400000  0.100000  0.000000      4.000000
 -0.300000  0.100000  0.000000      4.000000
 -0.200000  0.100000  0.000000      4.000000
 -0.100000  0.100000  0.000000      2.000000
  0.200000  0.200000  0.000000      2.000000
  0.300000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.500000  0.200000  0.000000      4.000000
 -0.400000  0.200000  0.000000      4.000000
 -0.300000  0.200000  0.000000      4.000000
 -0.200000  0.200000  0.000000      2.000000
  0.300000  0.300000  0.000000      2.000000
  0.400000  0.300000  0.000000      4.000000
  0.500000  0.300000  0.000000      4.000000
 -0.400000  0.300000  0.000000      4.000000
 -0.300000  0.300000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
  0.500000  0.400000  0.000000      4.000000
 -0.400000  0.400000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.100000      4.000000
  0.100000  0.000000  0.100000      4.000000
  0.200000  0.000000  0.100000      8.000000
  0.300000  0.000000  0.100000      8.000000
  0.400000  0.000000  0.100000      8.000000
  0.500000  0.000000  0.100000      8.000000
 -0.400000  0.000000  0.100000      8.000000
 -0.300000  0.000000  0.100000      8.000000
 -0.200000  0.000000  0.100000      8.000000
 -0.100000  0.000000  0.100000      8.000000
  0.200000  0.200000  0.100000      4.000000
  0.300000  0.200000  0.100000      8.000000
  0.400000  0.200000  0.100000      8.000000
  0.500000  0.200000  0.100000      8.000000
 -0.400000  0.200000  0.100000      8.000000
 -0.300000  0.200000  0.100000      8.000000
 -0.200000  0.200000  0.100000      8.000000
 -0.100000  0.200000  0.100000      4.000000
  0.300000  0.300000  0.100000      4.000000
  0.400000  0.300000  0.100000      8.000000
  0.500000  0.300000  0.100000      8.000000
 -0.400000  0.300000  0.100000      8.000000
 -0.300000  0.300000  0.100000      8.000000
 -0.200000  0.300000  0.100000      4.000000
  0.400000  0.400000  0.100000      4.000000
  0.500000  0.400000  0.100000      8.000000
 -0.400000  0.400000  0.100000      8.000000
 -0.300000  0.400000  0.100000      4.000000
  0.500000  0.500000  0.100000      4.000000
 -0.400000  0.500000  0.100000      4.000000
  0.000000  0.000000  0.200000      4.000000
  0.100000  0.000000  0.200000      8.000000
  0.200000  0.000000  0.200000      4.000000
  0.300000  0.000000  0.200000      8.000000
  0.400000  0.000000  0.200000      8.000000
  0.500000  0.000000  0.200000      8.000000
 -0.400000  0.000000  0.200000      8.000000
 -0.300000  0.000000  0.200000      8.000000
 -0.200000  0.000000  0.200000      8.000000
 -0.100000  0.000000  0.200000      8.000000
  0.100000  0.100000  0.200000      2.000000
  0.300000  0.100000  0.200000      8.000000
  0.400000  0.100000  0.200000      8.000000
  0.500000  0.100000  0.200000      8.000000
 -0.400000  0.100000  0.200000      4.000000
  0.300000  0.300000  0.200000      4.000000
  0.400000  0.300000  0.200000      8.000000
  0.500000  0.300000  0.200000      8.000000
 -0.400000  0.300000  0.200000      8.000000
 -0.300000  0.300000  0.200000      8.000000
 -0.200000  0.300000  0.200000      8.000000
 -0.100000  0.300000  0.200000      4.000000
  0.400000  0.400000  0.200000      4.000000
  0.500000  0.400000  0.200000      8.000000
 -0.400000  0.400000  0.200000      8.000000
 -0.300000  0.400000  0.200000      8.000000
 -0.200000  0.400000  0.200000      4.000000
  0.500000  0.500000  0.200000      4.000000
 -0.400000  0.500000  0.200000      8.000000
 -0.300000  0.500000  0.200000      4.000000
 -0.400000 -0.400000  0.200000      2.000000
  0.000000  0.000000  0.300000      4.000000
  0.100000  0.000000  0.300000      8.000000
  0.200000  0.000000  0.300000      8.000000
  0.300000  0.000000  0.300000      4.000000
  0.400000  0.000000  0.300000      8.000000
  0.500000  0.000000  0.300000      8.000000
 -0.400000  0.000000  0.300000      8.000000
 -0.300000  0.000000  0.300000      8.000000
 -0.200000  0.000000  0.300000      8.000000
 -0.100000  0.000000  0.300000      8.000000
  0.100000  0.100000  0.300000      4.000000
  0.200000  0.100000  0.300000      4.000000
  0.400000  0.100000  0.300000      8.000000
  0.500000  0.100000  0.300000      8.000000
 -0.400000  0.100000  0.300000      8.000000
 -0.300000  0.100000  0.300000      8.000000
 -0.200000  0.100000  0.300000      8.000000
 -0.100000  0.100000  0.300000      8.000000
  0.400000  0.400000  0.300000      4.000000
  0.500000  0.400000  0.300000      8.000000
 -0.400000  0.400000  0.300000      8.000000
 -0.300000  0.400000  0.300000      8.000000
 -0.200000  0.400000  0.300000      8.000000
 -0.100000  0.400000  0.300000      4.000000
  0.500000  0.500000  0.300000      4.000000
 -0.400000  0.500000  0.300000      8.000000
 -0.300000  0.500000  0.300000      8.000000
 -0.200000  0.500000  0.300000      4.000000
 -0.400000 -0.400000  0.300000      4.000000
 -0.300000 -0.400000  0.300000      4.000000
  0.000000  0.000000  0.400000      4.000000
  0.100000  0.000000  0.400000      8.000000
  0.200000  0.000000  0.400000      8.000000
  0.300000  0.000000  0.400000      8.000000
  0.400000  0.000000  0.400000      4.000000
  0.500000  0.000000  0.400000      8.000000
 -0.400000  0.000000  0.400000      8.000000
 -0.300000  0.000000  0.400000      8.000000
 -0.200000  0.000000  0.400000      8.000000
 -0.100000  0.000000  0.400000      8.000000
  0.100000  0.100000  0.400000      4.000000
  0.200000  0.100000  0.400000      8.000000
  0.300000  0.100000  0.400000      4.000000
  0.500000  0.100000  0.400000      8.000000
 -0.400000  0.100000  0.400000      8.000000
 -0.300000  0.100000  0.400000      8.000000
 -0.200000  0.100000  0.400000      8.000000
 -0.100000  0.100000  0.400000      8.000000
  0.200000  0.200000  0.400000      2.000000
  0.500000  0.200000  0.400000      8.000000
 -0.400000  0.200000  0.400000      8.000000
 -0.300000  0.200000  0.400000      4.000000
  0.500000  0.500000  0.400000      4.000000
 -0.400000  0.500000  0.400000      8.000000
 -0.300000  0.500000  0.400000      8.000000
 -0.200000  0.500000  0.400000      8.000000
 -0.100000  0.500000  0.400000      4.000000
 -0.400000 -0.400000  0.400000      4.000000
 -0.300000 -0.400000  0.400000      8.000000
 -0.200000 -0.400000  0.400000      4.000000
 -0.300000 -0.300000  0.400000      2.000000
  0.000000  0.000000  0.500000      2.000000
  0.100000  0.000000  0.500000      8.000000
  0.200000  0.000000  0.500000      8.000000
  0.300000  0.000000  0.500000      8.000000
  0.400000  0.000000  0.500000      8.000000
  0.500000  0.000000  0.500000      2.000000
  0.100000  0.100000  0.500000      4.000000
  0.200000  0.100000  0.500000      8.000000
  0.300000  0.100000  0.500000      8.000000
  0.400000  0.100000  0.500000      4.000000
 -0.400000  0.100000  0.500000      4.000000
 -0.300000  0.100000  0.500000      8.000000
 -0.200000  0.100000  0.500000      8.000000
 -0.100000  0.100000  0.500000      4.000000
  0.200000  0.200000  0.500000      4.000000
  0.300000  0.200000  0.500000      4.000000
 -0.300000  0.200000  0.500000      4.000000
 -0.200000  0.200000  0.500000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.018182  0.018182  0.018182      4.000000
 -0.036364  0.036364  0.036364      4.000000
 -0.054545  0.054545  0.054545      4.000000
 -0.072727  0.072727  0.072727      4.000000
 -0.090909  0.090909  0.090909      2.000000
  0.000000  0.000000  0.036364      2.000000
 -0.018182  0.018182  0.054545      4.000000
 -0.036364  0.036364  0.072727      4.000000
 -0.054545  0.054545  0.090909      4.000000
 -0.072727  0.072727  0.109091      4.000000
  0.090909 -0.090909 -0.054545      4.000000
  0.072727 -0.072727 -0.036364      4.000000
  0.054545 -0.054545 -0.018182      4.000000
  0.036364 -0.036364  0.000000      2.000000
  0.000000  0.000000  0.072727      2.000000
 -0.018182  0.018182  0.090909      4.000000
 -0.036364  0.036364  0.109091      4.000000
 -0.054545  0.054545  0.127273      4.000000
  0.109091 -0.109091 -0.036364      4.000000
  0.090909 -0.090909 -0.018182      4.000000
  0.072727 -0.072727  0.000000      2.000000
  0.000000  0.000000  0.109091      2.000000
 -0.018182  0.018182  0.127273      4.000000
 -0.036364  0.036364  0.145455      4.000000
  0.127273 -0.127273 -0.018182      4.000000
  0.109091 -0.109091  0.000000      2.000000
  0.000000  0.000000  0.145455      2.000000
 -0.018182  0.018182  0.163636      4.000000
  0.145455 -0.145455  0.000000      2.000000
  0.000000  0.000000  0.181818      1.000000
  0.018182  0.018182 -0.018182      4.000000
  0.000000  0.036364  0.000000      4.000000
 -0.018182  0.054545  0.018182      8.000000
 -0.036364  0.072727  0.036364      8.000000
 -0.054545  0.090909  0.054545      8.000000
 -0.072727  0.109091  0.072727      8.000000
  0.090909 -0.054545 -0.090909      8.000000
  0.072727 -0.036364 -0.072727      8.000000
  0.054545 -0.018182 -0.054545      8.000000
  0.036364  0.000000 -0.036364      8.000000
  0.018182  0.018182  0.054545      4.000000
 -0.000000  0.036364  0.072727      8.000000
 -0.018182  0.054545  0.090909      8.000000
 -0.036364  0.072727  0.109091      8.000000
  0.127273 -0.090909 -0.054545      8.000000
  0.109091 -0.072727 -0.036364      8.000000
  0.090909 -0.054545 -0.018182      8.000000
  0.072727 -0.036364  0.000000      4.000000
  0.018182  0.018182  0.090909      4.000000
 -0.000000  0.036364  0.109091      8.000000
 -0.018182  0.054545  0.127273      8.000000
  0.145455 -0.109091 -0.036364      8.000000
  0.127273 -0.090909 -0.018182      8.000000
  0.109091 -0.072727 -0.000000      4.000000
  0.018182  0.018182  0.127273      4.000000
  0.000000  0.036364  0.145455      8.000000
  0.163636 -0.127273 -0.018182      8.000000
  0.145455 -0.109091  0.000000      4.000000
  0.018182  0.018182  0.163636      4.000000
  0.181818 -0.145455 -0.000000      4.000000
  0.036364  0.036364 -0.036364      4.000000
  0.018182  0.054545 -0.018182      8.000000
  0.000000  0.072727  0.000000      4.000000
 -0.018182  0.090909  0.018182      8.000000
 -0.036364  0.109091  0.036364      8.000000
 -0.054545  0.127273  0.054545      8.000000
  0.109091 -0.036364 -0.109091      8.000000
  0.090909 -0.018182 -0.090909      8.000000
  0.072727  0.000000 -0.072727      8.000000
  0.054545  0.018182 -0.054545      8.000000
  0.036364  0.036364 -0.000000      2.000000
  0.000000  0.072727  0.036364      8.000000
 -0.018182  0.090909  0.054545      8.000000
 -0.036364  0.109091  0.072727      8.000000
  0.127273 -0.054545 -0.090909      4.000000
  0.036364  0.036364  0.072727      4.000000
  0.018182  0.054545  0.090909      8.000000
  0.000000  0.072727  0.109091      8.000000
  0.163636 -0.090909 -0.054545      8.000000
  0.145455 -0.072727 -0.036364      8.000000
  0.127273 -0.054545 -0.018182      8.000000
  0.109091 -0.036364  0.000000      4.000000
  0.036364  0.036364  0.109091      4.000000
  0.018182  0.054545  0.127273      8.000000
  0.181818 -0.109091 -0.036364      8.000000
  0.163636 -0.090909 -0.018182      8.000000
  0.145455 -0.072727  0.000000      4.000000
  0.036364  0.036364  0.145455      4.000000
  0.200000 -0.127273 -0.018182      8.000000
  0.181818 -0.109091 -0.000000      4.000000
  0.036364  0.036364 -0.181818      2.000000
  0.054545  0.054545 -0.054545      4.000000
  0.036364  0.072727 -0.036364      8.000000
  0.018182  0.090909 -0.018182      8.000000
  0.000000  0.109091  0.000000      4.000000
 -0.018182  0.127273  0.018182      8.000000
 -0.036364  0.145455  0.036364      8.000000
  0.127273 -0.018182 -0.127273      8.000000
  0.109091  0.000000 -0.109091      8.000000
  0.090909  0.018182 -0.090909      8.000000
  0.072727  0.036364 -0.072727      8.000000
  0.054545  0.054545 -0.018182      4.000000
  0.036364  0.072727 -0.000000      4.000000
 -0.000000  0.109091  0.036364      8.000000
 -0.018182  0.127273  0.054545      8.000000
  0.145455 -0.036364 -0.109091      8.000000
  0.127273 -0.018182 -0.090909      8.000000
  0.109091 -0.000000 -0.072727      8.000000
  0.090909  0.018182 -0.054545      8.000000
  0.054545  0.054545  0.090909      4.000000
  0.036364  0.072727  0.109091      8.000000
  0.200000 -0.090909 -0.054545      8.000000
  0.181818 -0.072727 -0.036364      8.000000
  0.163636 -0.054545 -0.018182      8.000000
  0.145455 -0.036364  0.000000      4.000000
  0.054545  0.054545  0.127273      4.000000
  0.218182 -0.109091 -0.036364      8.000000
  0.200000 -0.090909 -0.018182      8.000000
  0.181818 -0.072727  0.000000      4.000000
  0.054545  0.054545 -0.200000      4.000000
  0.036364  0.072727 -0.181818      4.000000
  0.072727  0.072727 -0.072727      4.000000
  0.054545  0.090909 -0.054545      8.000000
  0.036364  0.109091 -0.036364      8.000000
  0.018182  0.127273 -0.018182      8.000000
  0.000000  0.145455  0.000000      4.000000
 -0.018182  0.163636  0.018182      8.000000
  0.145455  0.000000 -0.145455      8.000000
  0.127273  0.018182 -0.127273      8.000000
  0.109091  0.036364 -0.109091      8.000000
  0.090909  0.054545 -0.090909      8.000000
  0.072727  0.072727 -0.036364      4.000000
  0.054545  0.090909 -0.018182      8.000000
  0.036364  0.109091 -0.000000      4.000000
  0.000000  0.145455  0.036364      8.000000
  0.163636 -0.018182 -0.127273      8.000000
  0.145455  0.000000 -0.109091      8.000000
  0.127273  0.018182 -0.090909      8.000000
  0.109091  0.036364 -0.072727      8.000000
  0.072727  0.072727  0.000000      2.000000
  0.018182  0.127273  0.054545      8.000000
  0.181818 -0.036364 -0.109091      8.000000
  0.163636 -0.018182 -0.090909      4.000000
  0.072727  0.072727  0.109091      4.000000
  0.236364 -0.090909 -0.054545      8.000000
  0.218182 -0.072727 -0.036364      8.000000
  0.200000 -0.054545 -0.018182      8.000000
  0.181818 -0.036364 -0.000000      4.000000
  0.072727  0.072727 -0.218182      4.000000
  0.054545  0.090909 -0.200000      8.000000
  0.036364  0.109091 -0.181818      4.000000
  0.072727  0.072727 -0.181818      2.000000
  0.090909  0.090909 -0.090909      2.000000
  0.072727  0.109091 -0.072727      8.000000
  0.054545  0.127273 -0.054545      8.000000
  0.036364  0.145455 -0.036364      8.000000
  0.018182  0.163636 -0.018182      8.000000
  0.000000  0.181818  0.000000      2.000000
  0.090909  0.090909 -0.054545      4.000000
  0.072727  0.109091 -0.036364      8.000000
  0.054545  0.127273 -0.018182      8.000000
  0.036364  0.145455  0.000000      4.000000
  0.181818 -0.000000 -0.145455      4.000000
  0.163636  0.018182 -0.127273      8.000000
  0.145455  0.036364 -0.109091      8.000000
  0.127273  0.054545 -0.090909      4.000000
  0.090909  0.090909 -0.018182      4.000000
  0.072727  0.109091  0.000000      4.000000
  0.181818 -0.000000 -0.109091      4.000000
  0.163636  0.018182 -0.090909      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    171   k-points in BZ     NKDIM =    171   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 =   4096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3492
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
   dimension x,y,z NGXF=    32 NGYF=   32 NGZF=   32
   support grid    NGXF=    32 NGYF=   32 NGZF=   32
   ions per type =               2
 NGX,Y,Z   is equivalent  to a cutoff of   6.84,  6.84,  6.84 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  13.68, 13.68, 13.68 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    15 NGY =   15 NGZ =   15
 SYSTEM =  unknown system                          
 POSCAR =  # Compound: Si2. Old comment: Si2       

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    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  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  240.0 eV  17.64 Ry    4.20 a.u.   4.91  4.91  4.91*2*pi/ulx,y,z
   ENINI  =  240.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.1E-03   stopping-criterion for IOM
   NSW    =      1    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      1    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.346E-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  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.80       140.34
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.944993  1.785779 12.150174  0.893013
  Thomas-Fermi vector in A             =   2.072852
 
 Write flags
   LWAVE  =      T    write 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)


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

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

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

 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



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


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


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


  energy-cutoff  :      240.00
  volume of cell :       41.59
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.750000000  2.750000000    -0.181818182  0.181818182  0.181818182
     2.750000000  0.000000000  2.750000000     0.181818182 -0.181818182  0.181818182
     2.750000000  2.750000000  0.000000000     0.181818182  0.181818182 -0.181818182

  length of vectors
     3.889087297  3.889087297  3.889087297     0.314918329  0.314918329  0.314918329


 
 k-points in units of 2pi/SCALE and weight: # No comment                            
   0.00000000  0.00000000  0.00000000       0.001
  -0.01818182  0.01818182  0.01818182       0.004
  -0.03636364  0.03636364  0.03636364       0.004
  -0.05454545  0.05454545  0.05454545       0.004
  -0.07272727  0.07272727  0.07272727       0.004
  -0.09090909  0.09090909  0.09090909       0.002
   0.00000000  0.00000000  0.03636364       0.002
  -0.01818182  0.01818182  0.05454545       0.004
  -0.03636364  0.03636364  0.07272727       0.004
  -0.05454545  0.05454545  0.09090909       0.004
  -0.07272727  0.07272727  0.10909091       0.004
   0.09090909 -0.09090909 -0.05454545       0.004
   0.07272727 -0.07272727 -0.03636364       0.004
   0.05454545 -0.05454545 -0.01818182       0.004
   0.03636364 -0.03636364  0.00000000       0.002
   0.00000000  0.00000000  0.07272727       0.002
  -0.01818182  0.01818182  0.09090909       0.004
  -0.03636364  0.03636364  0.10909091       0.004
  -0.05454545  0.05454545  0.12727273       0.004
   0.10909091 -0.10909091 -0.03636364       0.004
   0.09090909 -0.09090909 -0.01818182       0.004
   0.07272727 -0.07272727  0.00000000       0.002
   0.00000000  0.00000000  0.10909091       0.002
  -0.01818182  0.01818182  0.12727273       0.004
  -0.03636364  0.03636364  0.14545455       0.004
   0.12727273 -0.12727273 -0.01818182       0.004
   0.10909091 -0.10909091  0.00000000       0.002
   0.00000000  0.00000000  0.14545455       0.002
  -0.01818182  0.01818182  0.16363636       0.004
   0.14545455 -0.14545455  0.00000000       0.002
   0.00000000  0.00000000  0.18181818       0.001
   0.01818182  0.01818182 -0.01818182       0.004
   0.00000000  0.03636364  0.00000000       0.004
  -0.01818182  0.05454545  0.01818182       0.008
  -0.03636364  0.07272727  0.03636364       0.008
  -0.05454545  0.09090909  0.05454545       0.008
  -0.07272727  0.10909091  0.07272727       0.008
   0.09090909 -0.05454545 -0.09090909       0.008
   0.07272727 -0.03636364 -0.07272727       0.008
   0.05454545 -0.01818182 -0.05454545       0.008
   0.03636364  0.00000000 -0.03636364       0.008
   0.01818182  0.01818182  0.05454545       0.004
  -0.00000000  0.03636364  0.07272727       0.008
  -0.01818182  0.05454545  0.09090909       0.008
  -0.03636364  0.07272727  0.10909091       0.008
   0.12727273 -0.09090909 -0.05454545       0.008
   0.10909091 -0.07272727 -0.03636364       0.008
   0.09090909 -0.05454545 -0.01818182       0.008
   0.07272727 -0.03636364  0.00000000       0.004
   0.01818182  0.01818182  0.09090909       0.004
  -0.00000000  0.03636364  0.10909091       0.008
  -0.01818182  0.05454545  0.12727273       0.008
   0.14545455 -0.10909091 -0.03636364       0.008
   0.12727273 -0.09090909 -0.01818182       0.008
   0.10909091 -0.07272727 -0.00000000       0.004
   0.01818182  0.01818182  0.12727273       0.004
   0.00000000  0.03636364  0.14545455       0.008
   0.16363636 -0.12727273 -0.01818182       0.008
   0.14545455 -0.10909091  0.00000000       0.004
   0.01818182  0.01818182  0.16363636       0.004
   0.18181818 -0.14545455 -0.00000000       0.004
   0.03636364  0.03636364 -0.03636364       0.004
   0.01818182  0.05454545 -0.01818182       0.008
   0.00000000  0.07272727  0.00000000       0.004
  -0.01818182  0.09090909  0.01818182       0.008
  -0.03636364  0.10909091  0.03636364       0.008
  -0.05454545  0.12727273  0.05454545       0.008
   0.10909091 -0.03636364 -0.10909091       0.008
   0.09090909 -0.01818182 -0.09090909       0.008
   0.07272727  0.00000000 -0.07272727       0.008
   0.05454545  0.01818182 -0.05454545       0.008
   0.03636364  0.03636364 -0.00000000       0.002
   0.00000000  0.07272727  0.03636364       0.008
  -0.01818182  0.09090909  0.05454545       0.008
  -0.03636364  0.10909091  0.07272727       0.008
   0.12727273 -0.05454545 -0.09090909       0.004
   0.03636364  0.03636364  0.07272727       0.004
   0.01818182  0.05454545  0.09090909       0.008
   0.00000000  0.07272727  0.10909091       0.008
   0.16363636 -0.09090909 -0.05454545       0.008
   0.14545455 -0.07272727 -0.03636364       0.008
   0.12727273 -0.05454545 -0.01818182       0.008
   0.10909091 -0.03636364  0.00000000       0.004
   0.03636364  0.03636364  0.10909091       0.004
   0.01818182  0.05454545  0.12727273       0.008
   0.18181818 -0.10909091 -0.03636364       0.008
   0.16363636 -0.09090909 -0.01818182       0.008
   0.14545455 -0.07272727  0.00000000       0.004
   0.03636364  0.03636364  0.14545455       0.004
   0.20000000 -0.12727273 -0.01818182       0.008
   0.18181818 -0.10909091 -0.00000000       0.004
   0.03636364  0.03636364 -0.18181818       0.002
   0.05454545  0.05454545 -0.05454545       0.004
   0.03636364  0.07272727 -0.03636364       0.008
   0.01818182  0.09090909 -0.01818182       0.008
   0.00000000  0.10909091  0.00000000       0.004
  -0.01818182  0.12727273  0.01818182       0.008
  -0.03636364  0.14545455  0.03636364       0.008
   0.12727273 -0.01818182 -0.12727273       0.008
   0.10909091  0.00000000 -0.10909091       0.008
   0.09090909  0.01818182 -0.09090909       0.008
   0.07272727  0.03636364 -0.07272727       0.008
   0.05454545  0.05454545 -0.01818182       0.004
   0.03636364  0.07272727 -0.00000000       0.004
  -0.00000000  0.10909091  0.03636364       0.008
  -0.01818182  0.12727273  0.05454545       0.008
   0.14545455 -0.03636364 -0.10909091       0.008
   0.12727273 -0.01818182 -0.09090909       0.008
   0.10909091 -0.00000000 -0.07272727       0.008
   0.09090909  0.01818182 -0.05454545       0.008
   0.05454545  0.05454545  0.09090909       0.004
   0.03636364  0.07272727  0.10909091       0.008
   0.20000000 -0.09090909 -0.05454545       0.008
   0.18181818 -0.07272727 -0.03636364       0.008
   0.16363636 -0.05454545 -0.01818182       0.008
   0.14545455 -0.03636364  0.00000000       0.004
   0.05454545  0.05454545  0.12727273       0.004
   0.21818182 -0.10909091 -0.03636364       0.008
   0.20000000 -0.09090909 -0.01818182       0.008
   0.18181818 -0.07272727  0.00000000       0.004
   0.05454545  0.05454545 -0.20000000       0.004
   0.03636364  0.07272727 -0.18181818       0.004
   0.07272727  0.07272727 -0.07272727       0.004
   0.05454545  0.09090909 -0.05454545       0.008
   0.03636364  0.10909091 -0.03636364       0.008
   0.01818182  0.12727273 -0.01818182       0.008
   0.00000000  0.14545455  0.00000000       0.004
  -0.01818182  0.16363636  0.01818182       0.008
   0.14545455  0.00000000 -0.14545455       0.008
   0.12727273  0.01818182 -0.12727273       0.008
   0.10909091  0.03636364 -0.10909091       0.008
   0.09090909  0.05454545 -0.09090909       0.008
   0.07272727  0.07272727 -0.03636364       0.004
   0.05454545  0.09090909 -0.01818182       0.008
   0.03636364  0.10909091 -0.00000000       0.004
   0.00000000  0.14545455  0.03636364       0.008
   0.16363636 -0.01818182 -0.12727273       0.008
   0.14545455  0.00000000 -0.10909091       0.008
   0.12727273  0.01818182 -0.09090909       0.008
   0.10909091  0.03636364 -0.07272727       0.008
   0.07272727  0.07272727  0.00000000       0.002
   0.01818182  0.12727273  0.05454545       0.008
   0.18181818 -0.03636364 -0.10909091       0.008
   0.16363636 -0.01818182 -0.09090909       0.004
   0.07272727  0.07272727  0.10909091       0.004
   0.23636364 -0.09090909 -0.05454545       0.008
   0.21818182 -0.07272727 -0.03636364       0.008
   0.20000000 -0.05454545 -0.01818182       0.008
   0.18181818 -0.03636364 -0.00000000       0.004
   0.07272727  0.07272727 -0.21818182       0.004
   0.05454545  0.09090909 -0.20000000       0.008
   0.03636364  0.10909091 -0.18181818       0.004
   0.07272727  0.07272727 -0.18181818       0.002
   0.09090909  0.09090909 -0.09090909       0.002
   0.07272727  0.10909091 -0.07272727       0.008
   0.05454545  0.12727273 -0.05454545       0.008
   0.03636364  0.14545455 -0.03636364       0.008
   0.01818182  0.16363636 -0.01818182       0.008
   0.00000000  0.18181818  0.00000000       0.002
   0.09090909  0.09090909 -0.05454545       0.004
   0.07272727  0.10909091 -0.03636364       0.008
   0.05454545  0.12727273 -0.01818182       0.008
   0.03636364  0.14545455  0.00000000       0.004
   0.18181818 -0.00000000 -0.14545455       0.004
   0.16363636  0.01818182 -0.12727273       0.008
   0.14545455  0.03636364 -0.10909091       0.008
   0.12727273  0.05454545 -0.09090909       0.004
   0.09090909  0.09090909 -0.01818182       0.004
   0.07272727  0.10909091  0.00000000       0.004
   0.18181818 -0.00000000 -0.10909091       0.004
   0.16363636  0.01818182 -0.09090909       0.004
 
 k-points in reciprocal lattice and weights: # No comment                            
   0.00000000  0.00000000  0.00000000       0.001
   0.10000000  0.00000000  0.00000000       0.004
   0.20000000  0.00000000  0.00000000       0.004
   0.30000000  0.00000000  0.00000000       0.004
   0.40000000  0.00000000  0.00000000       0.004
   0.50000000  0.00000000  0.00000000       0.002
   0.10000000  0.10000000  0.00000000       0.002
   0.20000000  0.10000000  0.00000000       0.004
   0.30000000  0.10000000  0.00000000       0.004
   0.40000000  0.10000000  0.00000000       0.004
   0.50000000  0.10000000  0.00000000       0.004
  -0.40000000  0.10000000  0.00000000       0.004
  -0.30000000  0.10000000  0.00000000       0.004
  -0.20000000  0.10000000  0.00000000       0.004
  -0.10000000  0.10000000  0.00000000       0.002
   0.20000000  0.20000000  0.00000000       0.002
   0.30000000  0.20000000  0.00000000       0.004
   0.40000000  0.20000000  0.00000000       0.004
   0.50000000  0.20000000  0.00000000       0.004
  -0.40000000  0.20000000  0.00000000       0.004
  -0.30000000  0.20000000  0.00000000       0.004
  -0.20000000  0.20000000  0.00000000       0.002
   0.30000000  0.30000000  0.00000000       0.002
   0.40000000  0.30000000  0.00000000       0.004
   0.50000000  0.30000000  0.00000000       0.004
  -0.40000000  0.30000000  0.00000000       0.004
  -0.30000000  0.30000000  0.00000000       0.002
   0.40000000  0.40000000  0.00000000       0.002
   0.50000000  0.40000000  0.00000000       0.004
  -0.40000000  0.40000000  0.00000000       0.002
   0.50000000  0.50000000  0.00000000       0.001
   0.00000000  0.00000000  0.10000000       0.004
   0.10000000  0.00000000  0.10000000       0.004
   0.20000000  0.00000000  0.10000000       0.008
   0.30000000  0.00000000  0.10000000       0.008
   0.40000000  0.00000000  0.10000000       0.008
   0.50000000  0.00000000  0.10000000       0.008
  -0.40000000  0.00000000  0.10000000       0.008
  -0.30000000  0.00000000  0.10000000       0.008
  -0.20000000  0.00000000  0.10000000       0.008
  -0.10000000  0.00000000  0.10000000       0.008
   0.20000000  0.20000000  0.10000000       0.004
   0.30000000  0.20000000  0.10000000       0.008
   0.40000000  0.20000000  0.10000000       0.008
   0.50000000  0.20000000  0.10000000       0.008
  -0.40000000  0.20000000  0.10000000       0.008
  -0.30000000  0.20000000  0.10000000       0.008
  -0.20000000  0.20000000  0.10000000       0.008
  -0.10000000  0.20000000  0.10000000       0.004
   0.30000000  0.30000000  0.10000000       0.004
   0.40000000  0.30000000  0.10000000       0.008
   0.50000000  0.30000000  0.10000000       0.008
  -0.40000000  0.30000000  0.10000000       0.008
  -0.30000000  0.30000000  0.10000000       0.008
  -0.20000000  0.30000000  0.10000000       0.004
   0.40000000  0.40000000  0.10000000       0.004
   0.50000000  0.40000000  0.10000000       0.008
  -0.40000000  0.40000000  0.10000000       0.008
  -0.30000000  0.40000000  0.10000000       0.004
   0.50000000  0.50000000  0.10000000       0.004
  -0.40000000  0.50000000  0.10000000       0.004
   0.00000000  0.00000000  0.20000000       0.004
   0.10000000  0.00000000  0.20000000       0.008
   0.20000000  0.00000000  0.20000000       0.004
   0.30000000  0.00000000  0.20000000       0.008
   0.40000000  0.00000000  0.20000000       0.008
   0.50000000  0.00000000  0.20000000       0.008
  -0.40000000  0.00000000  0.20000000       0.008
  -0.30000000  0.00000000  0.20000000       0.008
  -0.20000000  0.00000000  0.20000000       0.008
  -0.10000000  0.00000000  0.20000000       0.008
   0.10000000  0.10000000  0.20000000       0.002
   0.30000000  0.10000000  0.20000000       0.008
   0.40000000  0.10000000  0.20000000       0.008
   0.50000000  0.10000000  0.20000000       0.008
  -0.40000000  0.10000000  0.20000000       0.004
   0.30000000  0.30000000  0.20000000       0.004
   0.40000000  0.30000000  0.20000000       0.008
   0.50000000  0.30000000  0.20000000       0.008
  -0.40000000  0.30000000  0.20000000       0.008
  -0.30000000  0.30000000  0.20000000       0.008
  -0.20000000  0.30000000  0.20000000       0.008
  -0.10000000  0.30000000  0.20000000       0.004
   0.40000000  0.40000000  0.20000000       0.004
   0.50000000  0.40000000  0.20000000       0.008
  -0.40000000  0.40000000  0.20000000       0.008
  -0.30000000  0.40000000  0.20000000       0.008
  -0.20000000  0.40000000  0.20000000       0.004
   0.50000000  0.50000000  0.20000000       0.004
  -0.40000000  0.50000000  0.20000000       0.008
  -0.30000000  0.50000000  0.20000000       0.004
  -0.40000000 -0.40000000  0.20000000       0.002
   0.00000000  0.00000000  0.30000000       0.004
   0.10000000  0.00000000  0.30000000       0.008
   0.20000000  0.00000000  0.30000000       0.008
   0.30000000  0.00000000  0.30000000       0.004
   0.40000000  0.00000000  0.30000000       0.008
   0.50000000  0.00000000  0.30000000       0.008
  -0.40000000  0.00000000  0.30000000       0.008
  -0.30000000  0.00000000  0.30000000       0.008
  -0.20000000  0.00000000  0.30000000       0.008
  -0.10000000  0.00000000  0.30000000       0.008
   0.10000000  0.10000000  0.30000000       0.004
   0.20000000  0.10000000  0.30000000       0.004
   0.40000000  0.10000000  0.30000000       0.008
   0.50000000  0.10000000  0.30000000       0.008
  -0.40000000  0.10000000  0.30000000       0.008
  -0.30000000  0.10000000  0.30000000       0.008
  -0.20000000  0.10000000  0.30000000       0.008
  -0.10000000  0.10000000  0.30000000       0.008
   0.40000000  0.40000000  0.30000000       0.004
   0.50000000  0.40000000  0.30000000       0.008
  -0.40000000  0.40000000  0.30000000       0.008
  -0.30000000  0.40000000  0.30000000       0.008
  -0.20000000  0.40000000  0.30000000       0.008
  -0.10000000  0.40000000  0.30000000       0.004
   0.50000000  0.50000000  0.30000000       0.004
  -0.40000000  0.50000000  0.30000000       0.008
  -0.30000000  0.50000000  0.30000000       0.008
  -0.20000000  0.50000000  0.30000000       0.004
  -0.40000000 -0.40000000  0.30000000       0.004
  -0.30000000 -0.40000000  0.30000000       0.004
   0.00000000  0.00000000  0.40000000       0.004
   0.10000000  0.00000000  0.40000000       0.008
   0.20000000  0.00000000  0.40000000       0.008
   0.30000000  0.00000000  0.40000000       0.008
   0.40000000  0.00000000  0.40000000       0.004
   0.50000000  0.00000000  0.40000000       0.008
  -0.40000000  0.00000000  0.40000000       0.008
  -0.30000000  0.00000000  0.40000000       0.008
  -0.20000000  0.00000000  0.40000000       0.008
  -0.10000000  0.00000000  0.40000000       0.008
   0.10000000  0.10000000  0.40000000       0.004
   0.20000000  0.10000000  0.40000000       0.008
   0.30000000  0.10000000  0.40000000       0.004
   0.50000000  0.10000000  0.40000000       0.008
  -0.40000000  0.10000000  0.40000000       0.008
  -0.30000000  0.10000000  0.40000000       0.008
  -0.20000000  0.10000000  0.40000000       0.008
  -0.10000000  0.10000000  0.40000000       0.008
   0.20000000  0.20000000  0.40000000       0.002
   0.50000000  0.20000000  0.40000000       0.008
  -0.40000000  0.20000000  0.40000000       0.008
  -0.30000000  0.20000000  0.40000000       0.004
   0.50000000  0.50000000  0.40000000       0.004
  -0.40000000  0.50000000  0.40000000       0.008
  -0.30000000  0.50000000  0.40000000       0.008
  -0.20000000  0.50000000  0.40000000       0.008
  -0.10000000  0.50000000  0.40000000       0.004
  -0.40000000 -0.40000000  0.40000000       0.004
  -0.30000000 -0.40000000  0.40000000       0.008
  -0.20000000 -0.40000000  0.40000000       0.004
  -0.30000000 -0.30000000  0.40000000       0.002
   0.00000000  0.00000000  0.50000000       0.002
   0.10000000  0.00000000  0.50000000       0.008
   0.20000000  0.00000000  0.50000000       0.008
   0.30000000  0.00000000  0.50000000       0.008
   0.40000000  0.00000000  0.50000000       0.008
   0.50000000  0.00000000  0.50000000       0.002
   0.10000000  0.10000000  0.50000000       0.004
   0.20000000  0.10000000  0.50000000       0.008
   0.30000000  0.10000000  0.50000000       0.008
   0.40000000  0.10000000  0.50000000       0.004
  -0.40000000  0.10000000  0.50000000       0.004
  -0.30000000  0.10000000  0.50000000       0.008
  -0.20000000  0.10000000  0.50000000       0.008
  -0.10000000  0.10000000  0.50000000       0.004
   0.20000000  0.20000000  0.50000000       0.004
   0.30000000  0.20000000  0.50000000       0.004
  -0.30000000  0.20000000  0.50000000       0.004
  -0.20000000  0.20000000  0.50000000       0.004
 
 position of ions in fractional coordinates (direct lattice) 
   0.87500000  0.87500000  0.87500000
   0.13000000  0.13000000  0.12000000
 
 position of ions in cartesian coordinates  (Angst):
   4.81250000  4.81250000  4.81250000
   0.68750000  0.68750000  0.71500000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point  2 :   0.1000 0.0000 0.0000  plane waves:     335
 k-point  3 :   0.2000 0.0000 0.0000  plane waves:     350
 k-point  4 :   0.3000 0.0000 0.0000  plane waves:     350
 k-point  5 :   0.4000 0.0000 0.0000  plane waves:     353
 k-point  6 :   0.5000 0.0000 0.0000  plane waves:     344
 k-point  7 :   0.1000 0.1000 0.0000  plane waves:     339
 k-point  8 :   0.2000 0.1000 0.0000  plane waves:     344
 k-point  9 :   0.3000 0.1000 0.0000  plane waves:     348
 k-point 10 :   0.4000 0.1000 0.0000  plane waves:     349
 k-point 11 :   0.5000 0.1000 0.0000  plane waves:     353
 k-point 12 :  -0.4000 0.1000 0.0000  plane waves:     353
 k-point 13 :  -0.3000 0.1000 0.0000  plane waves:     346
 k-point 14 :  -0.2000 0.1000 0.0000  plane waves:     347
 k-point 15 :  -0.1000 0.1000 0.0000  plane waves:     345
 k-point 16 :   0.2000 0.2000 0.0000  plane waves:     347
 k-point 17 :   0.3000 0.2000 0.0000  plane waves:     346
 k-point 18 :   0.4000 0.2000 0.0000  plane waves:     345
 k-point 19 :   0.5000 0.2000 0.0000  plane waves:     354
 k-point 20 :  -0.4000 0.2000 0.0000  plane waves:     356
 k-point 21 :  -0.3000 0.2000 0.0000  plane waves:     351
 k-point 22 :  -0.2000 0.2000 0.0000  plane waves:     349
 k-point 23 :   0.3000 0.3000 0.0000  plane waves:     347
 k-point 24 :   0.4000 0.3000 0.0000  plane waves:     344
 k-point 25 :   0.5000 0.3000 0.0000  plane waves:     350
 k-point 26 :  -0.4000 0.3000 0.0000  plane waves:     359
 k-point 27 :  -0.3000 0.3000 0.0000  plane waves:     357
 k-point 28 :   0.4000 0.4000 0.0000  plane waves:     343
 k-point 29 :   0.5000 0.4000 0.0000  plane waves:     352
 k-point 30 :  -0.4000 0.4000 0.0000  plane waves:     359
 k-point 31 :   0.5000 0.5000 0.0000  plane waves:     342
 k-point 32 :   0.0000 0.0000 0.1000  plane waves:     335
 k-point 33 :   0.1000 0.0000 0.1000  plane waves:     339
 k-point 34 :   0.2000 0.0000 0.1000  plane waves:     344
 k-point 35 :   0.3000 0.0000 0.1000  plane waves:     348
 k-point 36 :   0.4000 0.0000 0.1000  plane waves:     349
 k-point 37 :   0.5000 0.0000 0.1000  plane waves:     353
 k-point 38 :  -0.4000 0.0000 0.1000  plane waves:     353
 k-point 39 :  -0.3000 0.0000 0.1000  plane waves:     346
 k-point 40 :  -0.2000 0.0000 0.1000  plane waves:     347
 k-point 41 :  -0.1000 0.0000 0.1000  plane waves:     345
 k-point 42 :   0.2000 0.2000 0.1000  plane waves:     344
 k-point 43 :   0.3000 0.2000 0.1000  plane waves:     347
 k-point 44 :   0.4000 0.2000 0.1000  plane waves:     344
 k-point 45 :   0.5000 0.2000 0.1000  plane waves:     349
 k-point 46 :  -0.4000 0.2000 0.1000  plane waves:     358
 k-point 47 :  -0.3000 0.2000 0.1000  plane waves:     349
 k-point 48 :  -0.2000 0.2000 0.1000  plane waves:     344
 k-point 49 :  -0.1000 0.2000 0.1000  plane waves:     347
 k-point 50 :   0.3000 0.3000 0.1000  plane waves:     346
 k-point 51 :   0.4000 0.3000 0.1000  plane waves:     349
 k-point 52 :   0.5000 0.3000 0.1000  plane waves:     351
 k-point 53 :  -0.4000 0.3000 0.1000  plane waves:     360
 k-point 54 :  -0.3000 0.3000 0.1000  plane waves:     352
 k-point 55 :  -0.2000 0.3000 0.1000  plane waves:     350
 k-point 56 :   0.4000 0.4000 0.1000  plane waves:     344
 k-point 57 :   0.5000 0.4000 0.1000  plane waves:     350
 k-point 58 :  -0.4000 0.4000 0.1000  plane waves:     354
 k-point 59 :  -0.3000 0.4000 0.1000  plane waves:     360
 k-point 60 :   0.5000 0.5000 0.1000  plane waves:     352
 k-point 61 :  -0.4000 0.5000 0.1000  plane waves:     358
 k-point 62 :   0.0000 0.0000 0.2000  plane waves:     350
 k-point 63 :   0.1000 0.0000 0.2000  plane waves:     344
 k-point 64 :   0.2000 0.0000 0.2000  plane waves:     347
 k-point 65 :   0.3000 0.0000 0.2000  plane waves:     346
 k-point 66 :   0.4000 0.0000 0.2000  plane waves:     345
 k-point 67 :   0.5000 0.0000 0.2000  plane waves:     354
 k-point 68 :  -0.4000 0.0000 0.2000  plane waves:     356
 k-point 69 :  -0.3000 0.0000 0.2000  plane waves:     351
 k-point 70 :  -0.2000 0.0000 0.2000  plane waves:     349
 k-point 71 :  -0.1000 0.0000 0.2000  plane waves:     347
 k-point 72 :   0.1000 0.1000 0.2000  plane waves:     345
 k-point 73 :   0.3000 0.1000 0.2000  plane waves:     347
 k-point 74 :   0.4000 0.1000 0.2000  plane waves:     344
 k-point 75 :   0.5000 0.1000 0.2000  plane waves:     349
 k-point 76 :  -0.4000 0.1000 0.2000  plane waves:     358
 k-point 77 :   0.3000 0.3000 0.2000  plane waves:     348
 k-point 78 :   0.4000 0.3000 0.2000  plane waves:     344
 k-point 79 :   0.5000 0.3000 0.2000  plane waves:     350
 k-point 80 :  -0.4000 0.3000 0.2000  plane waves:     352
 k-point 81 :  -0.3000 0.3000 0.2000  plane waves:     360
 k-point 82 :  -0.2000 0.3000 0.2000  plane waves:     351
 k-point 83 :  -0.1000 0.3000 0.2000  plane waves:     349
 k-point 84 :   0.4000 0.4000 0.2000  plane waves:     345
 k-point 85 :   0.5000 0.4000 0.2000  plane waves:     351
 k-point 86 :  -0.4000 0.4000 0.2000  plane waves:     353
 k-point 87 :  -0.3000 0.4000 0.2000  plane waves:     360
 k-point 88 :  -0.2000 0.4000 0.2000  plane waves:     353
 k-point 89 :   0.5000 0.5000 0.2000  plane waves:     350
 k-point 90 :  -0.4000 0.5000 0.2000  plane waves:     354
 k-point 91 :  -0.3000 0.5000 0.2000  plane waves:     352
 k-point 92 :  -0.4000-0.4000 0.2000  plane waves:     359
 k-point 93 :   0.0000 0.0000 0.3000  plane waves:     350
 k-point 94 :   0.1000 0.0000 0.3000  plane waves:     348
 k-point 95 :   0.2000 0.0000 0.3000  plane waves:     346
 k-point 96 :   0.3000 0.0000 0.3000  plane waves:     347
 k-point 97 :   0.4000 0.0000 0.3000  plane waves:     344
 k-point 98 :   0.5000 0.0000 0.3000  plane waves:     350
 k-point 99 :  -0.4000 0.0000 0.3000  plane waves:     359
 k-point ** :  -0.3000 0.0000 0.3000  plane waves:     357
 k-point ** :  -0.2000 0.0000 0.3000  plane waves:     351
 k-point ** :  -0.1000 0.0000 0.3000  plane waves:     346
 k-point ** :   0.1000 0.1000 0.3000  plane waves:     347
 k-point ** :   0.2000 0.1000 0.3000  plane waves:     347
 k-point ** :   0.4000 0.1000 0.3000  plane waves:     349
 k-point ** :   0.5000 0.1000 0.3000  plane waves:     351
 k-point ** :  -0.4000 0.1000 0.3000  plane waves:     360
 k-point ** :  -0.3000 0.1000 0.3000  plane waves:     352
 k-point ** :  -0.2000 0.1000 0.3000  plane waves:     350
 k-point ** :  -0.1000 0.1000 0.3000  plane waves:     344
 k-point ** :   0.4000 0.4000 0.3000  plane waves:     349
 k-point ** :   0.5000 0.4000 0.3000  plane waves:     349
 k-point ** :  -0.4000 0.4000 0.3000  plane waves:     352
 k-point ** :  -0.3000 0.4000 0.3000  plane waves:     360
 k-point ** :  -0.2000 0.4000 0.3000  plane waves:     354
 k-point ** :  -0.1000 0.4000 0.3000  plane waves:     350
 k-point ** :   0.5000 0.5000 0.3000  plane waves:     354
 k-point ** :  -0.4000 0.5000 0.3000  plane waves:     360
 k-point ** :  -0.3000 0.5000 0.3000  plane waves:     360
 k-point ** :  -0.2000 0.5000 0.3000  plane waves:     352
 k-point ** :  -0.4000-0.4000 0.3000  plane waves:     359
 k-point ** :  -0.3000-0.4000 0.3000  plane waves:     360
 k-point ** :   0.0000 0.0000 0.4000  plane waves:     353
 k-point ** :   0.1000 0.0000 0.4000  plane waves:     349
 k-point ** :   0.2000 0.0000 0.4000  plane waves:     345
 k-point ** :   0.3000 0.0000 0.4000  plane waves:     344
 k-point ** :   0.4000 0.0000 0.4000  plane waves:     343
 k-point ** :   0.5000 0.0000 0.4000  plane waves:     352
 k-point ** :  -0.4000 0.0000 0.4000  plane waves:     359
 k-point ** :  -0.3000 0.0000 0.4000  plane waves:     359
 k-point ** :  -0.2000 0.0000 0.4000  plane waves:     356
 k-point ** :  -0.1000 0.0000 0.4000  plane waves:     353
 k-point ** :   0.1000 0.1000 0.4000  plane waves:     346
 k-point ** :   0.2000 0.1000 0.4000  plane waves:     344
 k-point ** :   0.3000 0.1000 0.4000  plane waves:     349
 k-point ** :   0.5000 0.1000 0.4000  plane waves:     350
 k-point ** :  -0.4000 0.1000 0.4000  plane waves:     354
 k-point ** :  -0.3000 0.1000 0.4000  plane waves:     360
 k-point ** :  -0.2000 0.1000 0.4000  plane waves:     352
 k-point ** :  -0.1000 0.1000 0.4000  plane waves:     349
 k-point ** :   0.2000 0.2000 0.4000  plane waves:     349
 k-point ** :   0.5000 0.2000 0.4000  plane waves:     351
 k-point ** :  -0.4000 0.2000 0.4000  plane waves:     353
 k-point ** :  -0.3000 0.2000 0.4000  plane waves:     360
 k-point ** :   0.5000 0.5000 0.4000  plane waves:     353
 k-point ** :  -0.4000 0.5000 0.4000  plane waves:     358
 k-point ** :  -0.3000 0.5000 0.4000  plane waves:     360
 k-point ** :  -0.2000 0.5000 0.4000  plane waves:     354
 k-point ** :  -0.1000 0.5000 0.4000  plane waves:     358
 k-point ** :  -0.4000-0.4000 0.4000  plane waves:     356
 k-point ** :  -0.3000-0.4000 0.4000  plane waves:     352
 k-point ** :  -0.2000-0.4000 0.4000  plane waves:     353
 k-point ** :  -0.3000-0.3000 0.4000  plane waves:     357
 k-point ** :   0.0000 0.0000 0.5000  plane waves:     344
 k-point ** :   0.1000 0.0000 0.5000  plane waves:     353
 k-point ** :   0.2000 0.0000 0.5000  plane waves:     354
 k-point ** :   0.3000 0.0000 0.5000  plane waves:     350
 k-point ** :   0.4000 0.0000 0.5000  plane waves:     352
 k-point ** :   0.5000 0.0000 0.5000  plane waves:     342
 k-point ** :   0.1000 0.1000 0.5000  plane waves:     353
 k-point ** :   0.2000 0.1000 0.5000  plane waves:     349
 k-point ** :   0.3000 0.1000 0.5000  plane waves:     351
 k-point ** :   0.4000 0.1000 0.5000  plane waves:     350
 k-point ** :  -0.4000 0.1000 0.5000  plane waves:     358
 k-point ** :  -0.3000 0.1000 0.5000  plane waves:     354
 k-point ** :  -0.2000 0.1000 0.5000  plane waves:     360
 k-point ** :  -0.1000 0.1000 0.5000  plane waves:     358
 k-point ** :   0.2000 0.2000 0.5000  plane waves:     351
 k-point ** :   0.3000 0.2000 0.5000  plane waves:     350
 k-point ** :  -0.3000 0.2000 0.5000  plane waves:     352
 k-point ** :  -0.2000 0.2000 0.5000  plane waves:     360

 maximum and minimum number of plane-waves per node :       360      335

 maximum number of plane-waves:       360
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=    4
   IXMIN=   -5   IYMIN=   -5   IZMIN=   -5

 WARNING: aliasing errors must be expected set NGX to  22 to avoid them
 WARNING: aliasing errors must be expected set NGY to  22 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  20 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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 on root node    36893. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       3951. kBytes
   fftplans  :        302. kBytes
   grid      :        577. kBytes
   one-center:          6. kBytes
   wavefun   :       2057. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 32   NGY  = 32   NGZ  = 32)
  gives a total of    729 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          822 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.512
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0013: real time    0.0013


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


    POTLOK:  cpu time    0.0042: real time    0.0044
    SETDIJ:  cpu time    0.0013: real time    0.0014
     EDDAV:  cpu time    0.2191: real time    0.2192
       DOS:  cpu time    0.0012: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.2268: real time    0.2273

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2047332E+01  (-0.2082216E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.23732588
  Ewald energy   TEWEN  =      -225.64576374
  -Hartree energ DENC   =       -11.58718145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.75106285
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00415329
  eigenvalues    EBANDS =         9.39538683
  atomic energy  EATOM  =       206.12155316
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.04733181 eV

  energy without entropy =       -2.04317852  energy(sigma->0) =       -2.04525516


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




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


     EDDAV:  cpu time    0.3335: real time    0.3334
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.3347: real time    0.3347

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) :-0.8840166E+01  (-0.8415097E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.23732588
  Ewald energy   TEWEN  =      -225.64576374
  -Hartree energ DENC   =       -11.58718145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.75106285
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         0.55106803
  atomic energy  EATOM  =       206.12155316
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88749732 eV

  energy without entropy =      -10.88749732  energy(sigma->0) =      -10.88749732


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




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


     EDDAV:  cpu time    0.2854: real time    0.2860
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.2872: real time    0.2872

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.8804082E-01  (-0.8804082E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.23732588
  Ewald energy   TEWEN  =      -225.64576374
  -Hartree energ DENC   =       -11.58718145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.75106285
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         0.46302721
  atomic energy  EATOM  =       206.12155316
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97553814 eV

  energy without entropy =      -10.97553814  energy(sigma->0) =      -10.97553814


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




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


     EDDAV:  cpu time    0.3314: real time    0.3314
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.3327: real time    0.3326

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) :-0.2688411E-03  (-0.2688412E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.23732588
  Ewald energy   TEWEN  =      -225.64576374
  -Hartree energ DENC   =       -11.58718145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.75106285
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         0.46275837
  atomic energy  EATOM  =       206.12155316
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97580698 eV

  energy without entropy =      -10.97580698  energy(sigma->0) =      -10.97580698


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




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


     EDDAV:  cpu time    0.2874: real time    0.2879
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.0082: real time    0.0085
    MIXING:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2978: real time    0.2992

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.3115132E-06  (-0.3115689E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4671990 magnetization 

 Broyden mixing:
  rms(total) = 0.51897E+00    rms(broyden)= 0.51894E+00
  rms(prec ) = 0.93824E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.23732588
  Ewald energy   TEWEN  =      -225.64576374
  -Hartree energ DENC   =       -11.58718145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.75106285
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         0.46275805
  atomic energy  EATOM  =       206.12155316
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.97580729 eV

  energy without entropy =      -10.97580729  energy(sigma->0) =      -10.97580729


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




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


    POTLOK:  cpu time    0.0033: real time    0.0039
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2549: real time    0.2549
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    0.0085: real time    0.0085
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.2706: real time    0.2707

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) : 0.1085459E+00  (-0.6927513E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4619276 magnetization 

 Broyden mixing:
  rms(total) = 0.31706E+00    rms(broyden)= 0.31706E+00
  rms(prec ) = 0.56117E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5641
  2.5641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.23732588
  Ewald energy   TEWEN  =      -225.64576374
  -Hartree energ DENC   =       -13.01783610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.52124601
  PAW double counting   =       405.70097115     -370.61319516
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =         1.87092940
  atomic energy  EATOM  =       206.12155316
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.86726144 eV

  energy without entropy =      -10.86726144  energy(sigma->0) =      -10.86726144


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




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


    POTLOK:  cpu time    0.0039: real time    0.0044
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2684: real time    0.2683
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.0078: real time    0.0078
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2838: real time    0.2838

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.5062244E-01  (-0.1359212E-01)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4555249 magnetization 

 Broyden mixing:
  rms(total) = 0.16312E-01    rms(broyden)= 0.16311E-01
  rms(prec ) = 0.38589E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0391
  1.6800  2.3981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.23732588
  Ewald energy   TEWEN  =      -225.64576374
  -Hartree energ DENC   =       -15.38983010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.13468269
  PAW double counting   =       973.30658160     -938.34729936
  entropy T*S    EENTRO =        -0.00000063
  eigenvalues    EBANDS =         4.03547687
  atomic energy  EATOM  =       206.12155316
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81663901 eV

  energy without entropy =      -10.81663838  energy(sigma->0) =      -10.81663869


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




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


    POTLOK:  cpu time    0.0038: real time    0.0038
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2322: real time    0.2321
       DOS:  cpu time    0.0001: real time    0.0010
    CHARGE:  cpu time    0.0078: real time    0.0078
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2467: real time    0.2467

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.1039461E-02  (-0.3317119E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4564214 magnetization 

 Broyden mixing:
  rms(total) = 0.71111E-02    rms(broyden)= 0.71106E-02
  rms(prec ) = 0.13206E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2199
  2.8322  1.9137  1.9137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.23732588
  Ewald energy   TEWEN  =      -225.64576374
  -Hartree energ DENC   =       -15.31728869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.13655599
  PAW double counting   =       974.35167428     -939.36703211
  entropy T*S    EENTRO =        -0.00000037
  eigenvalues    EBANDS =         3.93840912
  atomic energy  EATOM  =       206.12155316
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81767847 eV

  energy without entropy =      -10.81767810  energy(sigma->0) =      -10.81767828


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




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


    POTLOK:  cpu time    0.0038: real time    0.0038
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.3147: real time    0.3147
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.0078: real time    0.0078
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3294: real time    0.3293

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) :-0.2138171E-03  (-0.2132549E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4565510 magnetization 

 Broyden mixing:
  rms(total) = 0.55007E-02    rms(broyden)= 0.55006E-02
  rms(prec ) = 0.63210E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0788
  0.9215  2.6735  2.3601  2.3601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.23732588
  Ewald energy   TEWEN  =      -225.64576374
  -Hartree energ DENC   =       -15.36064329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.12810283
  PAW double counting   =       977.01024127     -942.02257024
  entropy T*S    EENTRO =        -0.00000034
  eigenvalues    EBANDS =         3.97006785
  atomic energy  EATOM  =       206.12155316
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81789229 eV

  energy without entropy =      -10.81789194  energy(sigma->0) =      -10.81789212


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




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


    POTLOK:  cpu time    0.0038: real time    0.0038
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.2534: real time    0.2533
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.2599: real time    0.2598

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.2377998E-04  (-0.2650607E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4565510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.23732588
  Ewald energy   TEWEN  =      -225.64576374
  -Hartree energ DENC   =       -15.36946113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.12779581
  PAW double counting   =       964.99626446     -930.00878029
  entropy T*S    EENTRO =        -0.00000033
  eigenvalues    EBANDS =         3.97874174
  atomic energy  EATOM  =       206.12155316
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.81791607 eV

  energy without entropy =      -10.81791574  energy(sigma->0) =      -10.81791590


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.6747       2 -83.6747
 
 
 
 E-fermi :   5.8332     XC(G=0):  -9.2621     alpha+bet :-11.5327


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2534      2.00000
      2       5.3290      2.00000
      3       5.4615      2.00000
      4       5.5905      1.99940
      5       7.9323      0.00000
      6       8.0084      0.00000
      7       8.0900      0.00000
      8       8.3872      0.00000

 k-point     2 :       0.1000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1261      2.00000
      2       4.2505      2.00000
      3       5.2291      2.00000
      4       5.3847      2.00000
      5       7.9650      0.00000
      6       8.2277      0.00000
      7       8.3310      0.00000
      8       9.3986      0.00000

 k-point     3 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7505      2.00000
      2       2.4386      2.00000
      3       4.8527      2.00000
      4       4.9949      2.00000
      5       7.5784      0.00000
      6       8.7372      0.00000
      7       8.8622      0.00000
      8      11.1705      0.00000

 k-point     4 :       0.3000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1521      2.00000
      2       0.7036      2.00000
      3       4.5207      2.00000
      4       4.6576      2.00000
      5       7.2131      0.00000
      6       8.9292      0.00000
      7       9.0861      0.00000
      8      12.8237      0.00000

 k-point     5 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4255      2.00000
      2      -0.7322      2.00000
      3       4.3091      2.00000
      4       4.4450      2.00000
      5       6.9711      0.00000
      6       8.8363      0.00000
      7       9.0025      0.00000
      8      13.2489      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9850      2.00000
      2      -1.4113      2.00000
      3       4.2381      2.00000
      4       4.3740      2.00000
      5       6.8874      0.00000
      6       8.7700      0.00000
      7       8.9375      0.00000
      8      13.1572      0.00000

 k-point     7 :       0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -6.0842      2.00000
      2       4.4860      2.00000
      3       4.8126      2.00000
      4       5.0002      2.00000
      5       7.6422      0.00000
      6       8.7325      0.00000
      7       8.8164      0.00000
      8       9.2695      0.00000

 k-point     8 :       0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.7910      2.00000
      2       2.9910      2.00000
      3       4.5630      2.00000
      4       4.5773      2.00000
      5       7.7061      0.00000
      6       8.7667      0.00000
      7       9.3818      0.00000
      8      10.3016      0.00000

 k-point     9 :       0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.2633      2.00000
      2       1.2750      2.00000
      3       4.1598      2.00000
      4       4.2450      2.00000
      5       7.8086      0.00000
      6       8.8253      0.00000
      7       9.6751      0.00000
      8      10.7050      0.00000

 k-point    10 :       0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.5595      2.00000
      2      -0.2580      2.00000
      3       3.7636      2.00000
      4       4.0981      2.00000
      5       7.6413      0.00000
      6       8.8618      0.00000
      7       9.5187      0.00000
      8      11.7196      0.00000

 k-point    11 :       0.5000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -3.9335      2.00000
      2      -1.2733      2.00000
      3       3.4883      2.00000
      4       4.1298      2.00000
      5       7.5396      0.00000
      6       8.8559      0.00000
      7       9.2612      0.00000
      8      13.1254      0.00000

 k-point    12 :      -0.4000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.0931      2.00000
      2      -1.0395      2.00000
      3       3.3743      2.00000
      4       4.3273      2.00000
      5       7.5873      0.00000
      6       8.9946      0.00000
      7       9.0990      0.00000
      8      13.4282      0.00000

 k-point    13 :      -0.3000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -4.8029      2.00000
      2       0.1999      2.00000
      3       3.4490      2.00000
      4       4.6609      2.00000
      5       7.7807      0.00000
      6       9.0023      0.00000
      7       9.2367      0.00000
      8      12.3233      0.00000

 k-point    14 :      -0.2000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.4610      2.00000
      2       1.7860      2.00000
      3       3.7415      2.00000
      4       5.0696      2.00000
      5       8.0846      0.00000
      6       8.7306      0.00000
      7       9.2001      0.00000
      8      11.2565      0.00000

 k-point    15 :      -0.1000    0.1000    0.0000
  band No.  band energies     occupation 
      1      -5.9149      2.00000
      2       3.3286      2.00000
      3       4.3618      2.00000
      4       5.4048      2.00000
      5       8.2828      0.00000
      6       8.3207      0.00000
      7       8.5918      0.00000
      8      10.3820      0.00000

 k-point    16 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.5807      2.00000
      2       2.8072      2.00000
      3       3.9574      2.00000
      4       4.0895      2.00000
      5       6.9438      0.00000
      6       9.2855      0.00000
      7      10.2530      0.00000
      8      10.2821      0.00000

 k-point    17 :       0.3000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -5.1295      2.00000
      2       1.5928      2.00000
      3       3.4713      2.00000
      4       3.7452      2.00000
      5       7.0632      0.00000
      6       8.8847      0.00000
      7      10.5203      0.00000
      8      10.8452      0.00000

 k-point    18 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.4736      2.00000
      2       0.1944      2.00000
      3       2.8671      2.00000
      4       3.5874      2.00000
      5       7.3215      0.00000
      6       9.4683      0.00000
      7      10.2838      0.00000
      8      10.8153      0.00000

 k-point    19 :       0.5000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.7593      2.00000
      2      -0.9668      2.00000
      3       2.3821      2.00000
      4       3.6299      2.00000
      5       7.3919      0.00000
      6      10.0656      0.00000
      7      10.4974      0.00000
      8      10.9706      0.00000

 k-point    20 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -3.6007      2.00000
      2      -1.1903      2.00000
      3       2.1085      2.00000
      4       3.8643      2.00000
      5       7.5922      0.00000
      6       9.9798      0.00000
      7      10.1849      0.00000
      8      12.8551      0.00000

 k-point    21 :      -0.3000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.2382      2.00000
      2      -0.2506      2.00000
      3       2.1159      2.00000
      4       4.2575      2.00000
      5       7.9581      0.00000
      6       9.8790      0.00000
      7      10.0185      0.00000
      8      11.9897      0.00000

 k-point    22 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1      -4.9388      2.00000
      2       0.9334      2.00000
      3       2.5842      2.00000
      4       4.7259      2.00000
      5       8.3363      0.00000
      6       9.3252      0.00000
      7       9.7517      0.00000
      8      11.0320      0.00000

 k-point    23 :       0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.7551      2.00000
      2       1.0543      2.00000
      3       3.2506      2.00000
      4       3.3581      2.00000
      5       6.3683      0.00000
      6       7.9254      0.00000
      7      11.9765      0.00000
      8      11.9865      0.00000

 k-point    24 :       0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -4.1613      2.00000
      2       0.0737      2.00000
      3       2.6537      2.00000
      4       3.1561      2.00000
      5       6.5967      0.00000
      6       7.7178      0.00000
      7      12.2557      0.00000
      8      12.4011      0.00000

 k-point    25 :       0.5000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.4288      2.00000
      2      -0.9181      2.00000
      3       1.8665      2.00000
      4       3.1621      2.00000
      5       6.8149      0.00000
      6       8.7782      0.00000
      7      12.0638      0.00000
      8      12.1616      0.00000

 k-point    26 :      -0.4000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -2.9991      2.00000
      2      -1.4215      2.00000
      3       1.3518      2.00000
      4       3.3736      2.00000
      5       7.0409      0.00000
      6      10.5442      0.00000
      7      11.7410      0.00000
      8      11.9073      0.00000

 k-point    27 :      -0.3000    0.3000    0.0000
  band No.  band energies     occupation 
      1      -3.5259      2.00000
      2      -0.8641      2.00000
      3       1.3491      2.00000
      4       3.7638      2.00000
      5       7.4641      0.00000
      6      11.0364      0.00000
      7      11.4714      0.00000
      8      12.0447      0.00000

 k-point    28 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -3.6313      2.00000
      2      -0.6552      2.00000
      3       2.8038      2.00000
      4       2.9003      2.00000
      5       6.1048      0.00012
      6       6.8542      0.00000
      7      13.7878      0.00000
      8      13.8016      0.00000

 k-point    29 :       0.5000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.9235      2.00000
      2      -1.4777      2.00000
      3       2.2479      2.00000
      4       2.8525      2.00000
      5       6.4092      0.00000
      6       7.0266      0.00000
      7      14.0188      0.00000
      8      14.1010      0.00000

 k-point    30 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1      -2.4003      2.00000
      2      -1.9630      2.00000
      3       1.5101      2.00000
      4       3.0164      2.00000
      5       6.6252      0.00000
      6       8.5505      0.00000
      7      13.3174      0.00000
      8      13.8767      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.3319      2.00000
      2      -2.1567      2.00000
      3       2.6526      2.00000
      4       2.7458      2.00000
      5       6.1833      0.00000
      6       6.3186      0.00000
      7      15.2310      0.00000
      8      15.2804      0.00000

 k-point    32 :       0.0000    0.0000    0.1000
  band No.  band energies     occupation 
      1      -6.1273      2.00000
      2       4.3729      2.00000
      3       5.1521      2.00000
      4       5.3178      2.00000
      5       7.8935      0.00000
      6       8.2560      0.00000
      7       8.3609      0.00000
      8       9.4228      0.00000

 k-point    33 :       0.1000    0.0000    0.1000
  band No.  band energies     occupation 
      1      -6.0842      2.00000
      2       4.4569      2.00000
      3       4.9092      2.00000
      4       4.9348      2.00000
      5       7.6403      0.00000
      6       8.7696      0.00000
      7       8.7778      0.00000
      8       9.2688      0.00000

 k-point    34 :       0.2000    0.0000    0.1000
  band No.  band energies     occupation 
      1      -5.7898      2.00000
      2       2.9532      2.00000
      3       4.4744      2.00000
      4       4.7205      2.00000
      5       7.6959      0.00000
      6       8.7216      0.00000
      7       9.4376      0.00000
      8      10.3145      0.00000

 k-point    35 :       0.3000    0.0000    0.1000
  band No.  band energies     occupation 
      1      -5.2609      2.00000
      2       1.2520      2.00000
      3       4.1470      2.00000
      4       4.2920      2.00000
      5       7.8049      0.00000
      6       8.7318      0.00000
      7       9.7643      0.00000
      8      10.7688      0.00000

 k-point    36 :       0.4000    0.0000    0.1000
  band No.  band energies     occupation 
      1      -4.5564      2.00000
      2      -0.2718      2.00000
      3       3.8471      2.00000
      4       4.0304      2.00000
      5       7.6324      0.00000
      6       8.7639      0.00000
      7       9.6267      0.00000
      8      11.7902      0.00000

 k-point    37 :       0.5000    0.0000    0.1000
  band No.  band energies     occupation 
      1      -3.9327      2.00000
      2      -1.2773      2.00000
      3       3.5688      2.00000
      4       4.0476      2.00000
      5       7.5281      0.00000
      6       8.7649      0.00000
      7       9.3803      0.00000
      8      13.1726      0.00000

 k-point    38 :      -0.4000    0.0000    0.1000
  band No.  band energies     occupation 
      1      -4.0978      2.00000
      2      -1.0306      2.00000
      3       3.4453      2.00000
      4       4.2362      2.00000
      5       7.5772      0.00000
      6       8.8992      0.00000
      7       9.2331      0.00000
      8      13.3987      0.00000

 k-point    39 :      -0.3000    0.0000    0.1000
  band No.  band energies     occupation 
      1      -4.8079      2.00000
      2       0.2191      2.00000
      3       3.5077      2.00000
      4       4.5608      2.00000
      5       7.7733      0.00000
      6       9.0753      0.00000
      7       9.2043      0.00000
      8      12.2931      0.00000

 k-point    40 :      -0.2000    0.0000    0.1000
  band No.  band energies     occupation 
      1      -5.4648      2.00000
      2       1.8246      2.00000
      3       3.7788      2.00000
      4       4.9602      2.00000
      5       8.0785      0.00000
      6       8.8308      0.00000
      7       9.1283      0.00000
      8      11.2319      0.00000

 k-point    41 :      -0.1000    0.0000    0.1000
  band No.  band energies     occupation 
      1      -5.9173      2.00000
      2       3.4242      2.00000
      3       4.3426      2.00000
      4       5.2904      2.00000
      5       8.2724      0.00000
      6       8.3865      0.00000
      7       8.5388      0.00000
      8      10.3855      0.00000

 k-point    42 :       0.2000    0.2000    0.1000
  band No.  band energies     occupation 
      1      -5.7924      2.00000
      2       3.0403      2.00000
      3       4.4050      2.00000
      4       4.6914      2.00000
      5       7.6797      0.00000
      6       8.7021      0.00000
      7       9.4417      0.00000
      8      10.3259      0.00000

 k-point    43 :       0.3000    0.2000    0.1000
  band No.  band energies     occupation 
      1      -5.4211      2.00000
      2       2.0968      2.00000
      3       3.4530      2.00000
      4       4.5143      2.00000
      5       7.8001      0.00000
      6       9.0365      0.00000
      7      10.0502      0.00000
      8      10.0741      0.00000

 k-point    44 :       0.4000    0.2000    0.1000
  band No.  band energies     occupation 
      1      -4.8279      2.00000
      2       0.7106      2.00000
      3       2.8828      2.00000
      4       4.1622      2.00000
      5       8.1676      0.00000
      6       9.0166      0.00000
      7      10.1052      0.00000
      8      10.5078      0.00000

 k-point    45 :       0.5000    0.2000    0.1000
  band No.  band energies     occupation 
      1      -4.1009      2.00000
      2      -0.6196      2.00000
      3       2.6408      2.00000
      4       3.8442      2.00000
      5       8.1891      0.00000
      6       8.7822      0.00000
      7      10.4349      0.00000
      8      11.3876      0.00000

 k-point    46 :      -0.4000    0.2000    0.1000
  band No.  band energies     occupation 
      1      -3.6474      2.00000
      2      -1.2924      2.00000
      3       2.5692      2.00000
      4       3.7344      2.00000
      5       8.1615      0.00000
      6       8.6563      0.00000
      7      10.3958      0.00000
      8      13.1068      0.00000

 k-point    47 :      -0.3000    0.2000    0.1000
  band No.  band energies     occupation 
      1      -4.0917      2.00000
      2      -0.6468      2.00000
      3       2.6305      2.00000
      4       3.8854      2.00000
      5       8.1458      0.00000
      6       8.8104      0.00000
      7      10.4232      0.00000
      8      11.4633      0.00000

 k-point    48 :      -0.2000    0.2000    0.1000
  band No.  band energies     occupation 
      1      -4.8198      2.00000
      2       0.6590      2.00000
      3       2.8776      2.00000
      4       4.2357      2.00000
      5       8.1158      0.00000
      6       9.0372      0.00000
      7      10.1417      0.00000
      8      10.5403      0.00000

 k-point    49 :      -0.1000    0.2000    0.1000
  band No.  band energies     occupation 
      1      -5.4158      2.00000
      2       2.0091      2.00000
      3       3.4726      2.00000
      4       4.6074      2.00000
      5       7.7799      0.00000
      6       9.0513      0.00000
      7      10.0457      0.00000
      8      10.1106      0.00000

 k-point    50 :       0.3000    0.3000    0.1000
  band No.  band energies     occupation 
      1      -5.1316      2.00000
      2       1.6123      2.00000
      3       3.5786      2.00000
      4       3.6248      2.00000
      5       7.0162      0.00000
      6       8.9228      0.00000
      7      10.5021      0.00000
      8      10.8733      0.00000

 k-point    51 :       0.4000    0.3000    0.1000
  band No.  band energies     occupation 
      1      -4.6114      2.00000
      2       0.7155      2.00000
      3       2.7476      2.00000
      4       3.4485      2.00000
      5       7.2510      0.00000
      6       8.5417      0.00000
      7      10.5593      0.00000
      8      11.8763      0.00000

 k-point    52 :       0.5000    0.3000    0.1000
  band No.  band energies     occupation 
      1      -3.9116      2.00000
      2      -0.3682      2.00000
      3       2.1279      2.00000
      4       3.1664      2.00000
      5       7.6961      0.00000
      6       9.1594      0.00000
      7      10.1875      0.00000
      8      12.2582      0.00000

 k-point    53 :      -0.4000    0.3000    0.1000
  band No.  band energies     occupation 
      1      -3.2686      2.00000
      2      -1.2304      2.00000
      3       1.7303      2.00000
      4       3.1310      2.00000
      5       7.8841      0.00000
      6       9.7644      0.00000
      7      10.8390      0.00000
      8      12.1659      0.00000

 k-point    54 :      -0.3000    0.3000    0.1000
  band No.  band energies     occupation 
      1      -3.4548      2.00000
      2      -1.0074      2.00000
      3       1.6038      2.00000
      4       3.3717      2.00000
      5       8.2143      0.00000
      6       9.5105      0.00000
      7      11.2891      0.00000
      8      12.1030      0.00000

 k-point    55 :      -0.2000    0.3000    0.1000
  band No.  band energies     occupation 
      1      -4.1749      2.00000
      2      -0.0978      2.00000
      3       1.9166      2.00000
      4       3.8040      2.00000
      5       8.6770      0.00000
      6       9.0564      0.00000
      7      10.1250      0.00000
      8      11.6084      0.00000

 k-point    56 :       0.4000    0.4000    0.1000
  band No.  band energies     occupation 
      1      -4.1653      2.00000
      2       0.0841      2.00000
      3       2.7554      2.00000
      4       3.0529      2.00000
      5       6.5199      0.00000
      6       7.7881      0.00000
      7      12.2454      0.00000
      8      12.4247      0.00000

 k-point    57 :       0.5000    0.4000    0.1000
  band No.  band energies     occupation 
      1      -3.5193      2.00000
      2      -0.7407      2.00000
      3       2.3471      2.00000
      4       2.6802      2.00000
      5       6.9740      0.00000
      6       7.5872      0.00000
      7      12.0824      0.00000
      8      13.7774      0.00000

 k-point    58 :      -0.4000    0.4000    0.1000
  band No.  band energies     occupation 
      1      -2.7889      2.00000
      2      -1.5230      2.00000
      3       1.6474      2.00000
      4       2.6347      2.00000
      5       7.3980      0.00000
      6       8.6789      0.00000
      7      11.6877      0.00000
      8      13.3991      0.00000

 k-point    59 :      -0.3000    0.4000    0.1000
  band No.  band energies     occupation 
      1      -2.7648      2.00000
      2      -1.5477      2.00000
      3       1.2659      2.00000
      4       2.9000      2.00000
      5       7.7175      0.00000
      6      10.4833      0.00000
      7      11.2655      0.00000
      8      11.6348      0.00000

 k-point    60 :       0.5000    0.5000    0.1000
  band No.  band energies     occupation 
      1      -2.9380      2.00000
      2      -1.4593      2.00000
      3       2.3450      2.00000
      4       2.7564      2.00000
      5       6.2859      0.00000
      6       7.1435      0.00000
      7      14.0677      0.00000
      8      14.0884      0.00000

 k-point    61 :      -0.4000    0.5000    0.1000
  band No.  band energies     occupation 
      1      -2.2823      2.00000
      2      -2.1107      2.00000
      3       2.2660      2.00000
      4       2.3642      2.00000
      5       7.0039      0.00000
      6       7.1347      0.00000
      7      13.7542      0.00000
      8      13.7887      0.00000

 k-point    62 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7558      2.00000
      2       2.5359      2.00000
      3       4.7980      2.00000
      4       4.9468      2.00000
      5       7.5217      0.00000
      6       8.7206      0.00000
      7       8.8492      0.00000
      8      11.2116      0.00000

 k-point    63 :       0.1000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.7935      2.00000
      2       3.0744      2.00000
      3       4.4696      2.00000
      4       4.5792      2.00000
      5       7.6897      0.00000
      6       8.7457      0.00000
      7       9.3843      0.00000
      8      10.3059      0.00000

 k-point    64 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.5805      2.00000
      2       2.7979      2.00000
      3       4.0259      2.00000
      4       4.0325      2.00000
      5       6.9452      0.00000
      6       9.2806      0.00000
      7      10.2628      0.00000
      8      10.2681      0.00000

 k-point    65 :       0.3000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.1268      2.00000
      2       1.5502      2.00000
      3       3.5793      2.00000
      4       3.6915      2.00000
      5       7.0357      0.00000
      6       8.8846      0.00000
      7      10.5344      0.00000
      8      10.8987      0.00000

 k-point    66 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.4689      2.00000
      2       0.1602      2.00000
      3       2.9677      2.00000
      4       3.5270      2.00000
      5       7.2572      0.00000
      6       9.4970      0.00000
      7      10.3038      0.00000
      8      10.8971      0.00000

 k-point    67 :       0.5000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.7568      2.00000
      2      -0.9829      2.00000
      3       2.4637      2.00000
      4       3.5646      2.00000
      5       7.3194      0.00000
      6      10.0751      0.00000
      7      10.5917      0.00000
      8      11.0142      0.00000

 k-point    68 :      -0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -3.6128      2.00000
      2      -1.1738      2.00000
      3       2.1688      2.00000
      4       3.7926      2.00000
      5       7.5191      0.00000
      6       9.9853      0.00000
      7      10.2924      0.00000
      8      12.8874      0.00000

 k-point    69 :      -0.3000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.2530      2.00000
      2      -0.2044      2.00000
      3       2.1472      2.00000
      4       4.1774      2.00000
      5       7.8869      0.00000
      6       9.9671      0.00000
      7      10.0358      0.00000
      8      11.9718      0.00000

 k-point    70 :      -0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -4.9505      2.00000
      2       1.0230      2.00000
      3       2.5687      2.00000
      4       4.6365      2.00000
      5       8.2707      0.00000
      6       9.4052      0.00000
      7       9.7072      0.00000
      8      11.0499      0.00000

 k-point    71 :      -0.1000    0.0000    0.2000
  band No.  band energies     occupation 
      1      -5.4694      2.00000
      2       1.8923      2.00000
      3       3.7085      2.00000
      4       4.9766      2.00000
      5       8.0345      0.00000
      6       8.7677      0.00000
      7       9.1448      0.00000
      8      11.2727      0.00000

 k-point    72 :       0.1000    0.1000    0.2000
  band No.  band energies     occupation 
      1      -5.9197      2.00000
      2       3.5258      2.00000
      3       4.3336      2.00000
      4       5.1614      2.00000
      5       8.2821      0.00000
      6       8.4403      0.00000
      7       8.4795      0.00000
      8      10.3841      0.00000

 k-point    73 :       0.3000    0.1000    0.2000
  band No.  band energies     occupation 
      1      -5.4210      2.00000
      2       2.0938      2.00000
      3       3.4558      2.00000
      4       4.5161      2.00000
      5       7.8004      0.00000
      6       9.0391      0.00000
      7      10.0339      0.00000
      8      10.0810      0.00000

 k-point    74 :       0.4000    0.1000    0.2000
  band No.  band energies     occupation 
      1      -4.8268      2.00000
      2       0.6955      2.00000
      3       2.9221      2.00000
      4       4.1368      2.00000
      5       8.1639      0.00000
      6       8.9484      0.00000
      7      10.1378      0.00000
      8      10.6089      0.00000

 k-point    75 :       0.5000    0.1000    0.2000
  band No.  band energies     occupation 
      1      -4.0999      2.00000
      2      -0.6300      2.00000
      3       2.7051      2.00000
      4       3.7839      2.00000
      5       8.1971      0.00000
      6       8.6975      0.00000
      7      10.5235      0.00000
      8      11.4613      0.00000

 k-point    76 :      -0.4000    0.1000    0.2000
  band No.  band energies     occupation 
      1      -3.6517      2.00000
      2      -1.2899      2.00000
      3       2.6501      2.00000
      4       3.6441      2.00000
      5       8.2029      0.00000
      6       8.5454      0.00000
      7      10.5008      0.00000
      8      13.1102      0.00000

 k-point    77 :       0.3000    0.3000    0.2000
  band No.  band energies     occupation 
      1      -5.2705      2.00000
      2       1.3394      2.00000
      3       4.0993      2.00000
      4       4.2573      2.00000
      5       7.7528      0.00000
      6       8.7014      0.00000
      7       9.7407      0.00000
      8      10.8199      0.00000

 k-point    78 :       0.4000    0.3000    0.2000
  band No.  band energies     occupation 
      1      -4.8349      2.00000
      2       0.7580      2.00000
      3       2.8638      2.00000
      4       4.1459      2.00000
      5       8.0959      0.00000
      6       8.9643      0.00000
      7      10.1829      0.00000
      8      10.5593      0.00000

 k-point    79 :       0.5000    0.3000    0.2000
  band No.  band energies     occupation 
      1      -4.1958      2.00000
      2      -0.0112      2.00000
      3       1.9086      2.00000
      4       3.7314      2.00000
      5       8.6009      0.00000
      6       9.0846      0.00000
      7      10.1345      0.00000
      8      11.6171      0.00000

 k-point    80 :      -0.4000    0.3000    0.2000
  band No.  band energies     occupation 
      1      -3.4772      2.00000
      2      -0.9610      2.00000
      3       1.6249      2.00000
      4       3.3212      2.00000
      5       8.1352      0.00000
      6       9.5959      0.00000
      7      11.2635      0.00000
      8      12.0950      0.00000

 k-point    81 :      -0.3000    0.3000    0.2000
  band No.  band energies     occupation 
      1      -3.2654      2.00000
      2      -1.2438      2.00000
      3       1.7679      2.00000
      4       3.1082      2.00000
      5       7.8036      0.00000
      6       9.8585      0.00000
      7      10.8745      0.00000
      8      12.1935      0.00000

 k-point    82 :      -0.2000    0.3000    0.2000
  band No.  band energies     occupation 
      1      -3.8984      2.00000
      2      -0.4205      2.00000
      3       2.1634      2.00000
      4       3.1841      2.00000
      5       7.6200      0.00000
      6       9.2146      0.00000
      7      10.2552      0.00000
      8      12.2659      0.00000

 k-point    83 :      -0.1000    0.3000    0.2000
  band No.  band energies     occupation 
      1      -4.6018      2.00000
      2       0.6458      2.00000
      3       2.7641      2.00000
      4       3.5117      2.00000
      5       7.2348      0.00000
      6       8.5279      0.00000
      7      10.6358      0.00000
      8      11.8718      0.00000

 k-point    84 :       0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -4.4859      2.00000
      2       0.2444      2.00000
      3       2.9551      2.00000
      4       3.4691      2.00000
      5       7.1973      0.00000
      6       9.5689      0.00000
      7      10.2716      0.00000
      8      10.8636      0.00000

 k-point    85 :       0.5000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -3.9254      2.00000
      2      -0.3286      2.00000
      3       2.1707      2.00000
      4       3.1010      2.00000
      5       7.5757      0.00000
      6       9.2757      0.00000
      7      10.1870      0.00000
      8      12.2804      0.00000

 k-point    86 :      -0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -3.2154      2.00000
      2      -1.0288      2.00000
      3       1.6282      2.00000
      4       2.5851      2.00000
      5       8.8257      0.00000
      6       9.2728      0.00000
      7       9.7823      0.00000
      8      13.1031      0.00000

 k-point    87 :      -0.3000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -2.6872      2.00000
      2      -1.5808      2.00000
      3       1.4651      2.00000
      4       2.3803      2.00000
      5       9.1970      0.00000
      6       9.3933      0.00000
      7      10.7573      0.00000
      8      11.1628      0.00000

 k-point    88 :      -0.2000    0.4000    0.2000
  band No.  band energies     occupation 
      1      -3.1796      2.00000
      2      -1.1057      2.00000
      3       1.6230      2.00000
      4       2.6381      2.00000
      5       8.8125      0.00000
      6       9.2961      0.00000
      7       9.8199      0.00000
      8      13.0608      0.00000

 k-point    89 :       0.5000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -3.4580      2.00000
      2      -0.8635      2.00000
      3       1.9535      2.00000
      4       3.0567      2.00000
      5       6.6778      0.00000
      6       8.9033      0.00000
      7      12.0485      0.00000
      8      12.2154      0.00000

 k-point    90 :      -0.4000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.8377      2.00000
      2      -1.4553      2.00000
      3       1.7311      2.00000
      4       2.5346      2.00000
      5       7.2651      0.00000
      6       8.8064      0.00000
      7      11.6977      0.00000
      8      13.4330      0.00000

 k-point    91 :      -0.3000    0.5000    0.2000
  band No.  band energies     occupation 
      1      -2.1888      2.00000
      2      -2.0361      2.00000
      3       1.7860      2.00000
      4       1.8783      2.00000
      5       8.8212      0.00000
      6       8.9570      0.00000
      7      11.2713      0.00000
      8      11.2898      0.00000

 k-point    92 :      -0.4000   -0.4000    0.2000
  band No.  band energies     occupation 
      1      -2.5540      2.00000
      2      -1.7876      2.00000
      3       1.5968      2.00000
      4       2.9149      2.00000
      5       6.4866      0.00000
      6       8.6771      0.00000
      7      13.4425      0.00000
      8      13.9392      0.00000

 k-point    93 :       0.0000    0.0000    0.3000
  band No.  band energies     occupation 
      1      -5.1670      2.00000
      2       0.7983      2.00000
      3       4.4790      2.00000
      4       4.6214      2.00000
      5       7.1645      0.00000
      6       8.8849      0.00000
      7       9.0420      0.00000
      8      12.8435      0.00000

 k-point    94 :       0.1000    0.0000    0.3000
  band No.  band energies     occupation 
      1      -5.2727      2.00000
      2       1.3612      2.00000
      3       4.1085      2.00000
      4       4.2172      2.00000
      5       7.7573      0.00000
      6       8.7864      0.00000
      7       9.6573      0.00000
      8      10.7537      0.00000

 k-point    95 :       0.2000    0.0000    0.3000
  band No.  band energies     occupation 
      1      -5.1339      2.00000
      2       1.6484      2.00000
      3       3.4636      2.00000
      4       3.6952      2.00000
      5       7.0473      0.00000
      6       8.9142      0.00000
      7      10.4802      0.00000
      8      10.8249      0.00000

 k-point    96 :       0.3000    0.0000    0.3000
  band No.  band energies     occupation 
      1      -4.7547      2.00000
      2       1.0489      2.00000
      3       3.3065      2.00000
      4       3.3092      2.00000
      5       6.3709      0.00000
      6       7.9203      0.00000
      7      11.9771      0.00000
      8      11.9822      0.00000

 k-point    97 :       0.4000    0.0000    0.3000
  band No.  band energies     occupation 
      1      -4.1566      2.00000
      2       0.0438      2.00000
      3       2.7399      2.00000
      4       3.1058      2.00000
      5       6.5542      0.00000
      6       7.7458      0.00000
      7      12.2629      0.00000
      8      12.4591      0.00000

 k-point    98 :       0.5000    0.0000    0.3000
  band No.  band energies     occupation 
      1      -3.4245      2.00000
      2      -0.9427      2.00000
      3       1.9473      2.00000
      4       3.1094      2.00000
      5       6.7419      0.00000
      6       8.8382      0.00000
      7      12.0649      0.00000
      8      12.2447      0.00000

 k-point    99 :      -0.4000    0.0000    0.3000
  band No.  band energies     occupation 
      1      -3.0246      2.00000
      2      -1.3908      2.00000
      3       1.4050      2.00000
      4       3.3170      2.00000
      5       6.9666      0.00000
      6      10.6219      0.00000
      7      11.8213      0.00000
      8      11.9015      0.00000

 k-point   100 :      -0.3000    0.0000    0.3000
  band No.  band energies     occupation 
      1      -3.5626      2.00000
      2      -0.7763      2.00000
      3       1.3556      2.00000
      4       3.7016      2.00000
      5       7.3892      0.00000
      6      11.1112      0.00000
      7      11.4550      0.00000
      8      12.0755      0.00000

 k-point   101 :      -0.2000    0.0000    0.3000
  band No.  band energies     occupation 
      1      -4.2672      2.00000
      2      -0.1374      2.00000
      3       2.0902      2.00000
      4       4.1880      2.00000
      5       7.8857      0.00000
      6       9.8932      0.00000
      7       9.9863      0.00000
      8      12.0244      0.00000

 k-point   102 :      -0.1000    0.0000    0.3000
  band No.  band energies     occupation 
      1      -4.8243      2.00000
      2       0.3051      2.00000
      3       3.4275      2.00000
      4       4.5870      2.00000
      5       7.7347      0.00000
      6       8.9893      0.00000
      7       9.1801      0.00000
      8      12.3435      0.00000

 k-point   103 :       0.1000    0.1000    0.3000
  band No.  band energies     occupation 
      1      -5.4730      2.00000
      2       1.9305      2.00000
      3       3.7566      2.00000
      4       4.8572      2.00000
      5       8.0312      0.00000
      6       8.8803      0.00000
      7       9.0601      0.00000
      8      11.2487      0.00000

 k-point   104 :       0.2000    0.1000    0.3000
  band No.  band energies     occupation 
      1      -5.4263      2.00000
      2       2.1836      2.00000
      3       3.4433      2.00000
      4       4.4146      2.00000
      5       7.8244      0.00000
      6       9.0140      0.00000
      7      10.0348      0.00000
      8      10.0558      0.00000

 k-point   105 :       0.4000    0.1000    0.3000
  band No.  band energies     occupation 
      1      -4.6110      2.00000
      2       0.7116      2.00000
      3       2.7524      2.00000
      4       3.4487      2.00000
      5       7.2539      0.00000
      6       8.5363      0.00000
      7      10.5605      0.00000
      8      11.8717      0.00000

 k-point   106 :       0.5000    0.1000    0.3000
  band No.  band energies     occupation 
      1      -3.9100      2.00000
      2      -0.3861      2.00000
      3       2.2044      2.00000
      4       3.1070      2.00000
      5       7.6410      0.00000
      6       9.2129      0.00000
      7      10.1801      0.00000
      8      12.3367      0.00000

 k-point   107 :      -0.4000    0.1000    0.3000
  band No.  band energies     occupation 
      1      -3.2758      2.00000
      2      -1.2293      2.00000
      3       1.8119      2.00000
      4       3.0520      2.00000
      5       7.8160      0.00000
      6       9.7972      0.00000
      7      10.8635      0.00000
      8      12.2616      0.00000

 k-point   108 :      -0.3000    0.1000    0.3000
  band No.  band energies     occupation 
      1      -3.4782      2.00000
      2      -0.9647      2.00000
      3       1.6531      2.00000
      4       3.2943      2.00000
      5       8.1414      0.00000
      6       9.5409      0.00000
      7      11.2839      0.00000
      8      12.1904      0.00000

 k-point   109 :      -0.2000    0.1000    0.3000
  band No.  band energies     occupation 
      1      -4.1955      2.00000
      2      -0.0129      2.00000
      3       1.9100      2.00000
      4       3.7322      2.00000
      5       8.5939      0.00000
      6       9.0971      0.00000
      7      10.1282      0.00000
      8      11.6118      0.00000

 k-point   110 :      -0.1000    0.1000    0.3000
  band No.  band energies     occupation 
      1      -4.8357      2.00000
      2       0.7710      2.00000
      3       2.8266      2.00000
      4       4.1732      2.00000
      5       8.0996      0.00000
      6       9.0349      0.00000
      7      10.1495      0.00000
      8      10.4505      0.00000

 k-point   111 :       0.4000    0.4000    0.3000
  band No.  band energies     occupation 
      1      -4.5826      2.00000
      2      -0.1718      2.00000
      3       3.8522      2.00000
      4       3.9536      2.00000
      5       7.5826      0.00000
      6       8.7072      0.00000
      7       9.6013      0.00000
      8      11.8575      0.00000

 k-point   112 :       0.5000    0.4000    0.3000
  band No.  band energies     occupation 
      1      -4.1294      2.00000
      2      -0.5321      2.00000
      3       2.6337      2.00000
      4       3.7951      2.00000
      5       8.1194      0.00000
      6       8.7076      0.00000
      7      10.4541      0.00000
      8      11.5264      0.00000

 k-point   113 :      -0.4000    0.4000    0.3000
  band No.  band energies     occupation 
      1      -3.5059      2.00000
      2      -0.8877      2.00000
      3       1.6009      2.00000
      4       3.2991      2.00000
      5       8.1459      0.00000
      6       9.4668      0.00000
      7      11.3586      0.00000
      8      12.1257      0.00000

 k-point   114 :      -0.3000    0.4000    0.3000
  band No.  band energies     occupation 
      1      -2.8240      2.00000
      2      -1.4610      2.00000
      3       1.2922      2.00000
      4       2.8455      2.00000
      5       7.6467      0.00000
      6      10.5571      0.00000
      7      11.2706      0.00000
      8      11.6394      0.00000

 k-point   115 :      -0.2000    0.4000    0.3000
  band No.  band energies     occupation 
      1      -2.7799      2.00000
      2      -1.5445      2.00000
      3       1.6996      2.00000
      4       2.6008      2.00000
      5       7.3248      0.00000
      6       8.7430      0.00000
      7      11.7519      0.00000
      8      13.3860      0.00000

 k-point   116 :      -0.1000    0.4000    0.3000
  band No.  band energies     occupation 
      1      -3.5025      2.00000
      2      -0.7886      2.00000
      3       2.3591      2.00000
      4       2.7093      2.00000
      5       6.9643      0.00000
      6       7.5835      0.00000
      7      12.1479      0.00000
      8      13.7825      0.00000

 k-point   117 :       0.5000    0.5000    0.3000
  band No.  band energies     occupation 
      1      -3.8036      2.00000
      2      -0.8649      2.00000
      3       2.4505      2.00000
      4       3.5065      2.00000
      5       7.2528      0.00000
      6      10.0471      0.00000
      7      10.5686      0.00000
      8      11.0825      0.00000

 k-point   118 :      -0.4000    0.5000    0.3000
  band No.  band energies     occupation 
      1      -3.3302      2.00000
      2      -1.1125      2.00000
      3       1.7774      2.00000
      4       3.0264      2.00000
      5       7.7445      0.00000
      6       9.8007      0.00000
      7      10.9420      0.00000
      8      12.2145      0.00000

 k-point   119 :      -0.3000    0.5000    0.3000
  band No.  band energies     occupation 
      1      -2.7658      2.00000
      2      -1.4623      2.00000
      3       1.4954      2.00000
      4       2.3065      2.00000
      5       9.0921      0.00000
      6       9.3901      0.00000
      7      10.8528      0.00000
      8      11.1793      0.00000

 k-point   120 :      -0.2000    0.5000    0.3000
  band No.  band energies     occupation 
      1      -2.1670      2.00000
      2      -2.0593      2.00000
      3       1.8024      2.00000
      4       1.8636      2.00000
      5       8.8653      0.00000
      6       8.9116      0.00000
      7      11.2299      0.00000
      8      11.3323      0.00000

 k-point   121 :      -0.4000   -0.4000    0.3000
  band No.  band energies     occupation 
      1      -3.0949      2.00000
      2      -1.2659      2.00000
      3       1.4075      2.00000
      4       3.2596      2.00000
      5       6.8982      0.00000
      6      10.6863      0.00000
      7      11.8391      0.00000
      8      11.8669      0.00000

 k-point   122 :      -0.3000   -0.4000    0.3000
  band No.  band energies     occupation 
      1      -2.8789      2.00000
      2      -1.3761      2.00000
      3       1.3199      2.00000
      4       2.7863      2.00000
      5       7.5780      0.00000
      6      10.6372      0.00000
      7      11.2821      0.00000
      8      11.6300      0.00000

 k-point   123 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.4622      2.00000
      2      -0.6211      2.00000
      3       4.2738      2.00000
      4       4.4148      2.00000
      5       6.9269      0.00000
      6       8.7872      0.00000
      7       8.9525      0.00000
      8      13.2038      0.00000

 k-point   124 :       0.1000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.5853      2.00000
      2      -0.1587      2.00000
      3       3.7423      2.00000
      4       4.0496      2.00000
      5       7.5917      0.00000
      6       8.7910      0.00000
      7       9.5053      0.00000
      8      11.7873      0.00000

 k-point   125 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.4898      2.00000
      2       0.2758      2.00000
      3       2.8496      2.00000
      4       3.5388      2.00000
      5       7.2608      0.00000
      6       9.5358      0.00000
      7      10.2463      0.00000
      8      10.7897      0.00000

 k-point   126 :       0.3000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.1686      2.00000
      2       0.1058      2.00000
      3       2.6726      2.00000
      4       3.1098      2.00000
      5       6.5667      0.00000
      6       7.7517      0.00000
      7      12.2257      0.00000
      8      12.3783      0.00000

 k-point   127 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6300      2.00000
      2      -0.6602      2.00000
      3       2.8543      2.00000
      4       2.8553      2.00000
      5       6.1104      0.00009
      6       6.8464      0.00000
      7      13.7915      0.00000
      8      13.7958      0.00000

 k-point   128 :       0.5000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.9170      2.00000
      2      -1.4931      2.00000
      3       2.3090      2.00000
      4       2.8064      2.00000
      5       6.3445      0.00000
      6       7.0832      0.00000
      7      14.0703      0.00000
      8      14.1184      0.00000

 k-point   129 :      -0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -2.4794      2.00000
      2      -1.8757      2.00000
      3       1.5547      2.00000
      4       2.9683      2.00000
      5       6.5547      0.00000
      6       8.6132      0.00000
      7      13.3802      0.00000
      8      13.8971      0.00000

 k-point   130 :      -0.3000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.0696      2.00000
      2      -1.2992      2.00000
      3       1.3533      2.00000
      4       3.3218      2.00000
      5       6.9697      0.00000
      6      10.6041      0.00000
      7      11.7438      0.00000
      8      11.8928      0.00000

 k-point   131 :      -0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -3.6617      2.00000
      2      -1.0530      2.00000
      3       2.0880      2.00000
      4       3.8071      2.00000
      5       7.5211      0.00000
      6       9.9362      0.00000
      7      10.1901      0.00000
      8      12.9271      0.00000

 k-point   132 :      -0.1000    0.0000    0.4000
  band No.  band energies     occupation 
      1      -4.1420      2.00000
      2      -0.9141      2.00000
      3       3.3587      2.00000
      4       4.2656      2.00000
      5       7.5423      0.00000
      6       8.8967      0.00000
      7       9.1183      0.00000
      8      13.3803      0.00000

 k-point   133 :       0.1000    0.1000    0.4000
  band No.  band energies     occupation 
      1      -4.8290      2.00000
      2       0.3237      2.00000
      3       3.4958      2.00000
      4       4.4773      2.00000
      5       7.7283      0.00000
      6       9.0726      0.00000
      7       9.1375      0.00000
      8      12.3259      0.00000

 k-point   134 :       0.2000    0.1000    0.4000
  band No.  band energies     occupation 
      1      -4.8425      2.00000
      2       0.8083      2.00000
      3       2.8765      2.00000
      4       4.0672      2.00000
      5       8.1516      0.00000
      6       8.9352      0.00000
      7      10.1499      0.00000
      8      10.5261      0.00000

 k-point   135 :       0.3000    0.1000    0.4000
  band No.  band energies     occupation 
      1      -4.6202      2.00000
      2       0.7803      2.00000
      3       2.7430      2.00000
      4       3.3801      2.00000
      5       7.2742      0.00000
      6       8.5445      0.00000
      7      10.4826      0.00000
      8      11.8815      0.00000

 k-point   136 :       0.5000    0.1000    0.4000
  band No.  band energies     occupation 
      1      -3.5179      2.00000
      2      -0.7456      2.00000
      3       2.3563      2.00000
      4       2.6756      2.00000
      5       6.9806      0.00000
      6       7.5787      0.00000
      7      12.0836      0.00000
      8      13.7748      0.00000

 k-point   137 :      -0.4000    0.1000    0.4000
  band No.  band energies     occupation 
      1      -2.7972      2.00000
      2      -1.5184      2.00000
      3       1.7137      2.00000
      4       2.5738      2.00000
      5       7.3315      0.00000
      6       8.7416      0.00000
      7      11.6920      0.00000
      8      13.4116      0.00000

 k-point   138 :      -0.3000    0.1000    0.4000
  band No.  band energies     occupation 
      1      -2.8229      2.00000
      2      -1.4631      2.00000
      3       1.2933      2.00000
      4       2.8457      2.00000
      5       7.6462      0.00000
      6      10.5566      0.00000
      7      11.2738      0.00000
      8      11.6397      0.00000

 k-point   139 :      -0.2000    0.1000    0.4000
  band No.  band energies     occupation 
      1      -3.5039      2.00000
      2      -0.8866      2.00000
      3       1.5746      2.00000
      4       3.3268      2.00000
      5       8.1362      0.00000
      6       9.5260      0.00000
      7      11.3365      0.00000
      8      12.0269      0.00000

 k-point   140 :      -0.1000    0.1000    0.4000
  band No.  band energies     occupation 
      1      -4.1299      2.00000
      2      -0.5229      2.00000
      3       2.5717      2.00000
      4       3.8553      2.00000
      5       8.1141      0.00000
      6       8.7887      0.00000
      7      10.3619      0.00000
      8      11.4548      0.00000

 k-point   141 :       0.2000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -4.9619      2.00000
      2       1.1145      2.00000
      3       2.5574      2.00000
      4       4.5401      2.00000
      5       8.2112      0.00000
      6       9.4807      0.00000
      7       9.6687      0.00000
      8      11.0661      0.00000

 k-point   142 :       0.5000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -3.9257      2.00000
      2      -0.3160      2.00000
      3       2.0995      2.00000
      4       3.1613      2.00000
      5       7.6295      0.00000
      6       9.2168      0.00000
      7      10.1994      0.00000
      8      12.1997      0.00000

 k-point   143 :      -0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -3.2140      2.00000
      2      -1.0326      2.00000
      3       1.6315      2.00000
      4       2.5849      2.00000
      5       8.8322      0.00000
      6       9.2611      0.00000
      7       9.7867      0.00000
      8      13.1078      0.00000

 k-point   144 :      -0.3000    0.2000    0.4000
  band No.  band energies     occupation 
      1      -2.7097      2.00000
      2      -1.5526      2.00000
      3       1.5132      2.00000
      4       2.3241      2.00000
      5       9.1050      0.00000
      6       9.4559      0.00000
      7      10.7297      0.00000
      8      11.2216      0.00000

 k-point   145 :       0.5000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.9907      2.00000
      2      -1.1459      2.00000
      3       3.5670      2.00000
      4       3.9788      2.00000
      5       7.4818      0.00000
      6       8.7036      0.00000
      7       9.3604      0.00000
      8      13.1798      0.00000

 k-point   146 :      -0.4000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.7131      2.00000
      2      -1.1521      2.00000
      3       2.5817      2.00000
      4       3.6407      2.00000
      5       8.1432      0.00000
      6       8.5430      0.00000
      7      10.4265      0.00000
      8      13.1543      0.00000

 k-point   147 :      -0.3000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -3.3319      2.00000
      2      -1.1017      2.00000
      3       1.7379      2.00000
      4       3.0528      2.00000
      5       7.8233      0.00000
      6       9.7090      0.00000
      7      10.9022      0.00000
      8      12.1916      0.00000

 k-point   148 :      -0.2000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.8404      2.00000
      2      -1.4444      2.00000
      3       1.6803      2.00000
      4       2.5729      2.00000
      5       7.3367      0.00000
      6       8.7412      0.00000
      7      11.6342      0.00000
      8      13.4462      0.00000

 k-point   149 :      -0.1000    0.5000    0.4000
  band No.  band energies     occupation 
      1      -2.2239      2.00000
      2      -2.1721      2.00000
      3       2.3053      2.00000
      4       2.3289      2.00000
      5       7.0567      0.00000
      6       7.0805      0.00000
      7      13.7239      0.00000
      8      13.8193      0.00000

 k-point   150 :      -0.4000   -0.4000    0.4000
  band No.  band energies     occupation 
      1      -3.6733      2.00000
      2      -1.0367      2.00000
      3       2.1531      2.00000
      4       3.7287      2.00000
      5       7.4512      0.00000
      6       9.9546      0.00000
      7      10.2828      0.00000
      8      12.9657      0.00000

 k-point   151 :      -0.3000   -0.4000    0.4000
  band No.  band energies     occupation 
      1      -3.5266      2.00000
      2      -0.8426      2.00000
      3       1.6258      2.00000
      4       3.2441      2.00000
      5       8.0692      0.00000
      6       9.5505      0.00000
      7      11.3325      0.00000
      8      12.1143      0.00000

 k-point   152 :      -0.2000   -0.4000    0.4000
  band No.  band energies     occupation 
      1      -3.2478      2.00000
      2      -0.9570      2.00000
      3       1.6402      2.00000
      4       2.5275      2.00000
      5       8.8626      0.00000
      6       9.2166      0.00000
      7       9.7526      0.00000
      8      13.1433      0.00000

 k-point   153 :      -0.3000   -0.3000    0.4000
  band No.  band energies     occupation 
      1      -3.5982      2.00000
      2      -0.6874      2.00000
      3       1.3638      2.00000
      4       3.6336      2.00000
      5       7.3177      0.00000
      6      11.1853      0.00000
      7      11.4445      0.00000
      8      12.1122      0.00000

 k-point   154 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.0477      2.00000
      2      -1.2759      2.00000
      3       4.2048      2.00000
      4       4.3457      2.00000
      5       6.8443      0.00000
      6       8.7212      0.00000
      7       8.8876      0.00000
      8      13.1096      0.00000

 k-point   155 :       0.1000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.9911      2.00000
      2      -1.1423      2.00000
      3       3.4734      2.00000
      4       4.0755      2.00000
      5       7.4931      0.00000
      6       8.7758      0.00000
      7       9.2591      0.00000
      8      13.1366      0.00000

 k-point   156 :       0.2000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.8049      2.00000
      2      -0.8506      2.00000
      3       2.3642      2.00000
      4       3.5792      2.00000
      5       7.3229      0.00000
      6      10.0276      0.00000
      7      10.4832      0.00000
      8      11.0410      0.00000

 k-point   157 :       0.3000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -3.4597      2.00000
      2      -0.8457      2.00000
      3       1.8735      2.00000
      4       3.1152      2.00000
      5       6.7487      0.00000
      6       8.8414      0.00000
      7      12.0297      0.00000
      8      12.1526      0.00000

 k-point   158 :       0.4000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.9371      2.00000
      2      -1.4579      2.00000
      3       2.2881      2.00000
      4       2.8077      2.00000
      5       6.3508      0.00000
      6       7.0829      0.00000
      7      14.0019      0.00000
      8      14.0881      0.00000

 k-point   159 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.2460      2.00000
      2      -2.2460      2.00000
      3       2.7017      2.00000
      4       2.7017      2.00000
      5       6.2499      0.00000
      6       6.2499      0.00000
      7      15.2585      0.00000
      8      15.2585      0.00000

 k-point   160 :       0.1000    0.1000    0.5000
  band No.  band energies     occupation 
      1      -4.1464      2.00000
      2      -0.9057      2.00000
      3       3.4398      2.00000
      4       4.1635      2.00000
      5       7.5326      0.00000
      6       8.8386      0.00000
      7       9.2154      0.00000
      8      13.3576      0.00000

 k-point   161 :       0.2000    0.1000    0.5000
  band No.  band energies     occupation 
      1      -4.1378      2.00000
      2      -0.5062      2.00000
      3       2.6488      2.00000
      4       3.7501      2.00000
      5       8.1675      0.00000
      6       8.6729      0.00000
      7      10.4650      0.00000
      8      11.4527      0.00000

 k-point   162 :       0.3000    0.1000    0.5000
  band No.  band energies     occupation 
      1      -3.9371      2.00000
      2      -0.2801      2.00000
      3       2.1389      2.00000
      4       3.0833      2.00000
      5       7.6522      0.00000
      6       9.2153      0.00000
      7      10.1215      0.00000
      8      12.2743      0.00000

 k-point   163 :       0.4000    0.1000    0.5000
  band No.  band energies     occupation 
      1      -3.5332      2.00000
      2      -0.7015      2.00000
      3       2.3544      2.00000
      4       2.6397      2.00000
      5       6.9975      0.00000
      6       7.5741      0.00000
      7      12.0169      0.00000
      8      13.7739      0.00000

 k-point   164 :      -0.4000    0.1000    0.5000
  band No.  band energies     occupation 
      1      -2.1981      2.00000
      2      -2.1981      2.00000
      3       2.3173      2.00000
      4       2.3173      2.00000
      5       7.0684      0.00000
      6       7.0685      0.00000
      7      13.7736      0.00000
      8      13.7737      0.00000

 k-point   165 :      -0.3000    0.1000    0.5000
  band No.  band energies     occupation 
      1      -2.8232      2.00000
      2      -1.4717      2.00000
      3       1.6684      2.00000
      4       2.5996      2.00000
      5       7.3295      0.00000
      6       8.7415      0.00000
      7      11.6969      0.00000
      8      13.4287      0.00000

 k-point   166 :      -0.2000    0.1000    0.5000
  band No.  band energies     occupation 
      1      -3.3215      2.00000
      2      -1.1172      2.00000
      3       1.6962      2.00000
      4       3.1087      2.00000
      5       7.8089      0.00000
      6       9.7700      0.00000
      7      10.9164      0.00000
      8      12.1199      0.00000

 k-point   167 :      -0.1000    0.1000    0.5000
  band No.  band energies     occupation 
      1      -3.7087      2.00000
      2      -1.1550      2.00000
      3       2.5024      2.00000
      4       3.7311      2.00000
      5       8.1068      0.00000
      6       8.6483      0.00000
      7      10.3210      0.00000
      8      13.1124      0.00000

 k-point   168 :       0.2000    0.2000    0.5000
  band No.  band energies     occupation 
      1      -4.2815      2.00000
      2      -0.0914      2.00000
      3       2.1264      2.00000
      4       4.1014      2.00000
      5       7.8185      0.00000
      6       9.9694      0.00000
      7      10.0140      0.00000
      8      12.0150      0.00000

 k-point   169 :       0.3000    0.2000    0.5000
  band No.  band energies     occupation 
      1      -4.2158      2.00000
      2       0.0747      2.00000
      3       1.9053      2.00000
      4       3.6540      2.00000
      5       8.5309      0.00000
      6       9.1135      0.00000
      7      10.1359      0.00000
      8      11.6254      0.00000

 k-point   170 :      -0.3000    0.2000    0.5000
  band No.  band energies     occupation 
      1      -2.1138      2.00000
      2      -2.1138      2.00000
      3       1.8339      2.00000
      4       1.8339      2.00000
      5       8.8873      0.00000
      6       8.8874      0.00000
      7      11.2832      0.00000
      8      11.2832      0.00000

 k-point   171 :      -0.2000    0.2000    0.5000
  band No.  band energies     occupation 
      1      -2.7414      2.00000
      2      -1.4961      2.00000
      3       1.4516      2.00000
      4       2.3632      2.00000
      5       9.1985      0.00000
      6       9.3127      0.00000
      7      10.8843      0.00000
      8      11.1212      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
 18.459  25.753   0.000  -0.001   0.000   0.000  -0.002   0.000
 25.753  35.936   0.000  -0.001   0.000   0.000  -0.002   0.000
  0.000   0.000   4.183  -0.000  -0.000   7.796  -0.000  -0.000
 -0.001  -0.001  -0.000   4.183  -0.000  -0.000   7.796  -0.000
  0.000   0.000  -0.000  -0.000   4.183  -0.000  -0.000   7.796
  0.000   0.000   7.796  -0.000  -0.000  14.538  -0.000  -0.000
 -0.002  -0.002  -0.000   7.796  -0.000  -0.000  14.538  -0.000
  0.000   0.000  -0.000  -0.000   7.796  -0.000  -0.000  14.538
 total augmentation occupancy for first ion, spin component:           1
  5.840  -2.223   0.000  -0.061   0.000   0.000   0.021   0.000
 -2.223   0.956   0.000   0.031   0.000   0.000  -0.010   0.000
  0.000   0.000   3.280   0.000  -0.067  -0.799   0.000   0.022
 -0.061   0.031   0.000   3.278   0.000   0.000  -0.798   0.000
  0.000   0.000  -0.067   0.000   3.280   0.022   0.000  -0.799
 -0.000   0.000  -0.799   0.000   0.022   0.202   0.000  -0.007
  0.021  -0.010   0.000  -0.798   0.000   0.000   0.202   0.000
  0.000   0.000   0.022   0.000  -0.799  -0.007   0.000   0.202


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


    CHARGE:  cpu time    0.0071: real time    0.0071
    FORLOC:  cpu time    0.0002: real time    0.0002
    FORNL :  cpu time    0.0216: real time    0.0217
    STRESS:  cpu time    0.0254: real time    0.0255
    FORCOR:  cpu time    0.0040: real time    0.0040
    FORHAR:  cpu time    0.0010: real time    0.0010
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0001
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.23733     3.23733     3.23733
  Ewald     -75.19714   -75.19714   -75.25158    -2.10642     0.00000    -0.00000
  Hartree     5.12421     5.12421     5.12092    -0.24551    -0.00000    -0.00000
  E(xc)     -25.17061   -25.17061   -25.16986     0.01651     0.00001     0.00001
  Local     -29.91397   -29.91397   -29.85660     2.23017     0.00005     0.00005
  n-local    77.32322    77.32322    77.32322     0.00000     0.00000     0.00000
  augment   -11.60562   -11.60562   -11.60562     0.00000     0.00000     0.00000
  Kinetic    57.37949    54.18178    55.78506     0.27517    -0.32369     2.14271
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.42195    -0.42195    -0.41712     0.16992     0.00000    -0.00000
  in kB     -16.25328   -16.25328   -16.06742     6.54543     0.00000    -0.00000
  external pressure =      -16.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      240.00
  volume of cell :       41.59
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.750000000  2.750000000    -0.181818182  0.181818182  0.181818182
     2.750000000  0.000000000  2.750000000     0.181818182 -0.181818182  0.181818182
     2.750000000  2.750000000  0.000000000     0.181818182  0.181818182 -0.181818182

  length of vectors
     3.889087297  3.889087297  3.889087297     0.314918329  0.314918329  0.314918329


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.432E-05 0.432E-05 -.623E+00   -.173E-14 0.883E-15 0.638E+00   -.971E-16 0.278E-16 0.333E+00   0.482E-06 0.482E-06 -.238E-03
   -.558E-05 -.558E-05 0.623E+00   0.157E-14 -.156E-14 -.638E+00   0.833E-16 0.278E-16 -.333E+00   -.483E-06 -.483E-06 0.238E-03
 -----------------------------------------------------------------------------------------------
   -.126E-05 -.126E-05 0.224E-05   -.158E-15 -.674E-15 -.444E-15   -.139E-16 0.555E-16 -.111E-15   -.266E-10 -.266E-10 0.183E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.81250      4.81250      4.81250        -0.000000     -0.000000      0.347295
      0.68750      0.68750      0.71500         0.000000      0.000000     -0.347295
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.81791607 eV

  energy  without entropy=      -10.81791574  energy(sigma->0) =      -10.81791590
 


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


    POTLOK:  cpu time    0.0055: real time    0.0056


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




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


 writing wavefunctions
     LOOP+:  cpu time    3.0218: real time    3.1018
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    36893. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       3951. kBytes
   fftplans  :        302. kBytes
   grid      :        577. kBytes
   one-center:          6. kBytes
   wavefun   :       2057. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.379
                            User time (sec):        3.235
                          System time (sec):        0.144
                         Elapsed time (sec):        3.667
  
                   Maximum memory used (kb):       63592.
                   Average memory used (kb):           0.
  
                          Minor page faults:        13206
                          Major page faults:            3
                 Voluntary context switches:         4054
