 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.09.22  22:13:18
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   2 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Sn_d 06Sep2000                
 POTCAR:    PAW_PBE Se 06Sep2000                  
 POTCAR:    PAW_PBE Sn_d 06Sep2000                
   VRHFIN =Sn: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =  1893.1092 eV,  139.1396 Ry                                         
                                                                                
   TITEL  = PAW_PBE Sn_d 06Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.300    partial core radius                                     
   POMASS =  118.710; ZVAL   =   14.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.960; RWIGS  =    1.566    wigner-seitz radius (au A)           
   ENMAX  =  241.083; ENMIN  =  180.812 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  439.825                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.560    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.659    radius for radial grids                                 
   RDEPT  =    2.046    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   12 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -29007.2859   2.0000                                         
     2  0  0.50     -4378.8056   2.0000                                         
     2  1  1.50     -3930.4293   6.0000                                         
     3  0  0.50      -845.0264   2.0000                                         
     3  1  1.50      -698.5725   6.0000                                         
     3  2  2.50      -473.2839  10.0000                                         
     4  0  0.50      -133.9036   2.0000                                         
     4  1  1.50       -89.6752   6.0000                                         
     4  2  2.50       -25.8375  10.0000                                         
     5  0  0.50       -10.5484   2.0000                                         
     5  1  0.50        -3.6940   2.0000                                         
     4  3  2.50        -2.7416   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -25.8374624     23  2.500                                             
     2     -5.4423304     23  2.500                                             
     0    -10.5483727     23  2.500                                             
     0     13.6058260     23  2.500                                             
     1     -3.6939829     23  2.500                                             
     1      1.9821976     23  2.500                                             
     3     -1.3605826      7  2.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Se 06Sep2000                  
   VRHFIN =Se: s2p4                                                             
   LEXCH  = PE                                                                  
   EATOM  =   257.1286 eV,   18.8984 Ry                                         
                                                                                
   TITEL  = PAW_PBE Se 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.900    partial core radius                                     
   POMASS =   78.960; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    2.100    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  211.555; ENMIN  =  158.666 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  446.842                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.147    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.177    radius for radial grids                                 
   RDEPT  =    1.928    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   10 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -12503.4787   2.0000                                         
     2  0  0.50     -1606.9547   2.0000                                         
     2  1  1.50     -1413.3140   6.0000                                         
     3  0  0.50      -213.4885   2.0000                                         
     3  1  1.50      -152.9538   6.0000                                         
     3  2  2.50       -53.1221  10.0000                                         
     4  0  0.50       -17.2865   2.0000                                         
     4  1  0.50        -6.5110   4.0000                                         
     4  2  2.50        -6.8029   0.0000                                         
     4  3  2.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -17.2865377     23  2.100                                             
     0    -15.3094411     23  2.100                                             
     1     -6.5110275     23  2.100                                             
     1     -0.0695192     23  2.100                                             
     2     -6.8029130     23  2.100                                             
     3     -1.3605826      7  2.100                                             
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
  PAW_PBE Sn_d 06Sep2000                :
 energy of atom  1       EATOM=-1893.1092
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
  PAW_PBE Se 06Sep2000                  :
 energy of atom  2       EATOM= -257.1286
 kinetic energy error for atom=    0.0007 (will be added to EATOM!!)
 
 
 POSCAR: "Sn1 Se2"                               
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.500-   2 2.74   3 2.74   2 2.74   3 2.74   2 2.74   3 2.74
   2  0.667  0.333  0.587-   1 2.74   1 2.74   1 2.74
   3  0.333  0.667  0.413-   1 2.74   1 2.74   1 2.74
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     3.8464052687
 C/A-ratio  =     4.7725854456
  
  Lattice vectors:
  
 A1 = (   3.8464052688,   0.0000000000,   0.0000000000)
 A2 = (  -1.9232026344,   3.3310846760,  -0.0000000000)
 A3 = (   0.0000000000,  -0.0000000000,  18.3572978035)


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry D_3d.


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry D_3d.


 Subroutine INISYM returns: Found 12 space group operations
 (whereof 12 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: K-Spacing Value to Generate K-Mesh: 0.01

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   120.000000    -0.000000    -0.000000    -1.000000     0.000000     0.000000     0.000000
    4    -1.000000   120.000000    -0.000000    -0.000000    -1.000000     0.000000     0.000000     0.000000
    5     1.000000   120.000000    -0.000000    -0.000000     1.000000     0.000000     0.000000     0.000000
    6    -1.000000   120.000000    -0.000000    -0.000000     1.000000     0.000000     0.000000     0.000000
    7     1.000000   179.999999     1.000000     0.000000    -0.000000     0.000000     0.000000     0.000000
    8    -1.000000   179.999999     1.000000     0.000000    -0.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000    -0.500000     0.866025     0.000000     0.000000     0.000000     0.000000
   10    -1.000000   180.000000    -0.500000     0.866025     0.000000     0.000000     0.000000     0.000000
   11     1.000000   180.000000     0.500000     0.866025     0.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.500000     0.866025     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    108 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.030303 -0.000000  0.000000      6.000000
  0.060606 -0.000000  0.000000      6.000000
  0.090909 -0.000000 -0.000000      6.000000
  0.121212 -0.000000  0.000000      6.000000
  0.151515  0.000000 -0.000000      6.000000
  0.181818 -0.000000 -0.000000      6.000000
  0.212121 -0.000000 -0.000000      6.000000
  0.242424 -0.000000  0.000000      6.000000
  0.272727 -0.000000 -0.000000      6.000000
  0.303030  0.000000 -0.000000      6.000000
  0.333333 -0.000000 -0.000000      6.000000
  0.363636 -0.000000 -0.000000      6.000000
  0.393939 -0.000000  0.000000      6.000000
  0.424242 -0.000000 -0.000000      6.000000
  0.454545 -0.000000 -0.000000      6.000000
  0.484848 -0.000000  0.000000      6.000000
  0.030303  0.030303 -0.000000      6.000000
  0.060606  0.030303 -0.000000     12.000000
  0.090909  0.030303 -0.000000     12.000000
  0.121212  0.030303 -0.000000     12.000000
  0.151515  0.030303 -0.000000     12.000000
  0.181818  0.030303  0.000000     12.000000
  0.212121  0.030303 -0.000000     12.000000
  0.242424  0.030303  0.000000     12.000000
  0.272727  0.030303  0.000000     12.000000
  0.303030  0.030303  0.000000     12.000000
  0.333333  0.030303  0.000000     12.000000
  0.363636  0.030303  0.000000     12.000000
  0.393939  0.030303  0.000000     12.000000
  0.424242  0.030303 -0.000000     12.000000
  0.454545  0.030303  0.000000     12.000000
  0.484848  0.030303 -0.000000      6.000000
  0.060606  0.060606 -0.000000      6.000000
  0.090909  0.060606 -0.000000     12.000000
  0.121212  0.060606 -0.000000     12.000000
  0.151515  0.060606 -0.000000     12.000000
  0.181818  0.060606 -0.000000     12.000000
  0.212121  0.060606 -0.000000     12.000000
  0.242424  0.060606 -0.000000     12.000000
  0.272727  0.060606 -0.000000     12.000000
  0.303030  0.060606 -0.000000     12.000000
  0.333333  0.060606 -0.000000     12.000000
  0.363636  0.060606  0.000000     12.000000
  0.393939  0.060606 -0.000000     12.000000
  0.424242  0.060606 -0.000000     12.000000
  0.454545  0.060606 -0.000000     12.000000
  0.090909  0.090909 -0.000000      6.000000
  0.121212  0.090909  0.000000     12.000000
  0.151515  0.090909 -0.000000     12.000000
  0.181818  0.090909  0.000000     12.000000
  0.212121  0.090909 -0.000000     12.000000
  0.242424  0.090909 -0.000000     12.000000
  0.272727  0.090909  0.000000     12.000000
  0.303030  0.090909 -0.000000     12.000000
  0.333333  0.090909 -0.000000     12.000000
  0.363636  0.090909  0.000000     12.000000
  0.393939  0.090909 -0.000000     12.000000
  0.424242  0.090909 -0.000000     12.000000
  0.454545  0.090909  0.000000      6.000000
  0.121212  0.121212 -0.000000      6.000000
  0.151515  0.121212 -0.000000     12.000000
  0.181818  0.121212 -0.000000     12.000000
  0.212121  0.121212 -0.000000     12.000000
  0.242424  0.121212 -0.000000     12.000000
  0.272727  0.121212 -0.000000     12.000000
  0.303030  0.121212 -0.000000     12.000000
  0.333333  0.121212 -0.000000     12.000000
  0.363636  0.121212 -0.000000     12.000000
  0.393939  0.121212 -0.000000     12.000000
  0.424242  0.121212 -0.000000     12.000000
  0.151515  0.151515 -0.000000      6.000000
  0.181818  0.151515 -0.000000     12.000000
  0.212121  0.151515 -0.000000     12.000000
  0.242424  0.151515 -0.000000     12.000000
  0.272727  0.151515  0.000000     12.000000
  0.303030  0.151515 -0.000000     12.000000
  0.333333  0.151515 -0.000000     12.000000
  0.363636  0.151515 -0.000000     12.000000
  0.393939  0.151515  0.000000     12.000000
  0.424242  0.151515 -0.000000      6.000000
  0.181818  0.181818 -0.000000      6.000000
  0.212121  0.181818 -0.000000     12.000000
  0.242424  0.181818  0.000000     12.000000
  0.272727  0.181818  0.000000     12.000000
  0.303030  0.181818 -0.000000     12.000000
  0.333333  0.181818  0.000000     12.000000
  0.363636  0.181818  0.000000     12.000000
  0.393939  0.181818  0.000000     12.000000
  0.212121  0.212121 -0.000000      6.000000
  0.242424  0.212121 -0.000000     12.000000
  0.272727  0.212121 -0.000000     12.000000
  0.303030  0.212121 -0.000000     12.000000
  0.333333  0.212121 -0.000000     12.000000
  0.363636  0.212121  0.000000     12.000000
  0.393939  0.212121 -0.000000      6.000000
  0.242424  0.242424 -0.000000      6.000000
  0.272727  0.242424  0.000000     12.000000
  0.303030  0.242424 -0.000000     12.000000
  0.333333  0.242424 -0.000000     12.000000
  0.363636  0.242424 -0.000000     12.000000
  0.272727  0.272727 -0.000000      6.000000
  0.303030  0.272727 -0.000000     12.000000
  0.333333  0.272727 -0.000000     12.000000
  0.363636  0.272727  0.000000      6.000000
  0.303030  0.303030 -0.000000      6.000000
  0.333333  0.303030 -0.000000     12.000000
  0.333333  0.333333 -0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.007878  0.004549 -0.000000      6.000000
  0.015757  0.009097 -0.000000      6.000000
  0.023635  0.013646 -0.000000      6.000000
  0.031513  0.018194 -0.000000      6.000000
  0.039391  0.022743 -0.000000      6.000000
  0.047270  0.027291 -0.000000      6.000000
  0.055148  0.031840 -0.000000      6.000000
  0.063026  0.036388 -0.000000      6.000000
  0.070904  0.040937 -0.000000      6.000000
  0.078783  0.045485 -0.000000      6.000000
  0.086661  0.050034 -0.000000      6.000000
  0.094539  0.054582 -0.000000      6.000000
  0.102418  0.059131 -0.000000      6.000000
  0.110296  0.063679 -0.000000      6.000000
  0.118174  0.068228 -0.000000      6.000000
  0.126052  0.072776 -0.000000      6.000000
  0.007878  0.013646  0.000000      6.000000
  0.015757  0.018194 -0.000000     12.000000
  0.023635  0.022743 -0.000000     12.000000
  0.031513  0.027291 -0.000000     12.000000
  0.039391  0.031840 -0.000000     12.000000
  0.047270  0.036388 -0.000000     12.000000
  0.055148  0.040937 -0.000000     12.000000
  0.063026  0.045485 -0.000000     12.000000
  0.070904  0.050034 -0.000000     12.000000
  0.078783  0.054582 -0.000000     12.000000
  0.086661  0.059131 -0.000000     12.000000
  0.094539  0.063679 -0.000000     12.000000
  0.102418  0.068228 -0.000000     12.000000
  0.110296  0.072776 -0.000000     12.000000
  0.118174  0.077325 -0.000000     12.000000
  0.126052  0.081873 -0.000000      6.000000
  0.015757  0.027291  0.000000      6.000000
  0.023635  0.031840 -0.000000     12.000000
  0.031513  0.036388 -0.000000     12.000000
  0.039391  0.040937 -0.000000     12.000000
  0.047270  0.045485 -0.000000     12.000000
  0.055148  0.050034 -0.000000     12.000000
  0.063026  0.054582 -0.000000     12.000000
  0.070904  0.059131 -0.000000     12.000000
  0.078783  0.063679 -0.000000     12.000000
  0.086661  0.068228 -0.000000     12.000000
  0.094539  0.072776 -0.000000     12.000000
  0.102418  0.077325 -0.000000     12.000000
  0.110296  0.081873 -0.000000     12.000000
  0.118174  0.086422 -0.000000     12.000000
  0.023635  0.040937  0.000000      6.000000
  0.031513  0.045485  0.000000     12.000000
  0.039391  0.050034 -0.000000     12.000000
  0.047270  0.054582 -0.000000     12.000000
  0.055148  0.059131 -0.000000     12.000000
  0.063026  0.063679 -0.000000     12.000000
  0.070904  0.068228 -0.000000     12.000000
  0.078783  0.072776 -0.000000     12.000000
  0.086661  0.077325 -0.000000     12.000000
  0.094539  0.081873 -0.000000     12.000000
  0.102418  0.086422 -0.000000     12.000000
  0.110296  0.090970 -0.000000     12.000000
  0.118174  0.095519 -0.000000      6.000000
  0.031513  0.054582  0.000000      6.000000
  0.039391  0.059131  0.000000     12.000000
  0.047270  0.063679 -0.000000     12.000000
  0.055148  0.068228 -0.000000     12.000000
  0.063026  0.072776 -0.000000     12.000000
  0.070904  0.077325 -0.000000     12.000000
  0.078783  0.081873 -0.000000     12.000000
  0.086661  0.086422 -0.000000     12.000000
  0.094539  0.090970 -0.000000     12.000000
  0.102418  0.095519 -0.000000     12.000000
  0.110296  0.100068 -0.000000     12.000000
  0.039391  0.068228  0.000000      6.000000
  0.047270  0.072776  0.000000     12.000000
  0.055148  0.077325  0.000000     12.000000
  0.063026  0.081873 -0.000000     12.000000
  0.070904  0.086422 -0.000000     12.000000
  0.078783  0.090970 -0.000000     12.000000
  0.086661  0.095519 -0.000000     12.000000
  0.094539  0.100068 -0.000000     12.000000
  0.102418  0.104616 -0.000000     12.000000
  0.110296  0.109165 -0.000000      6.000000
  0.047270  0.081873  0.000000      6.000000
  0.055148  0.086422  0.000000     12.000000
  0.063026  0.090970  0.000000     12.000000
  0.070904  0.095519 -0.000000     12.000000
  0.078783  0.100068 -0.000000     12.000000
  0.086661  0.104616 -0.000000     12.000000
  0.094539  0.109165 -0.000000     12.000000
  0.102418  0.113713 -0.000000     12.000000
  0.055148  0.095519  0.000000      6.000000
  0.063026  0.100068  0.000000     12.000000
  0.070904  0.104616  0.000000     12.000000
  0.078783  0.109165 -0.000000     12.000000
  0.086661  0.113713 -0.000000     12.000000
  0.094539  0.118262 -0.000000     12.000000
  0.102418  0.122810 -0.000000      6.000000
  0.063026  0.109165  0.000000      6.000000
  0.070904  0.113713  0.000000     12.000000
  0.078783  0.118262  0.000000     12.000000
  0.086661  0.122810  0.000000     12.000000
  0.094539  0.127359 -0.000000     12.000000
  0.070904  0.122810  0.000000      6.000000
  0.078783  0.127359  0.000000     12.000000
  0.086661  0.131907  0.000000     12.000000
  0.094539  0.136456  0.000000      6.000000
  0.078783  0.136456  0.000000      6.000000
  0.086661  0.141004  0.000000     12.000000
  0.086661  0.150101  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    108   k-points in BZ     NKDIM =    108   number of bands    NBANDS=     20
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 126000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  24120
   dimension x,y,z NGX =    30 NGY =   30 NGZ =  140
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=  280
   support grid    NGXF=    60 NGYF=   60 NGZF=  280
   ions per type =               1   2
   NGX,Y,Z   is equivalent  to a cutoff of  12.97, 12.97, 12.68 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.93, 25.93, 25.36 a.u.

 SYSTEM =  SnSe2 self-consistent work function     
 POSCAR =  "Sn1 Se2"                               

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.   7.15  7.15 34.13*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  446.8 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-06   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     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-05   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.338E-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 = 118.71 78.96
  Ionic Valenz
   ZVAL   =  14.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      26.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.13E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      78.40       529.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.785687  1.484733  8.398927  0.617304
  Thomas-Fermi vector in A             =   1.890073
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      T    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            7
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      520.00
  volume of cell :      235.21
      direct lattice vectors                 reciprocal lattice vectors
     3.846405269  0.000000000  0.000000000     0.259983005  0.150101258 -0.000000000
    -1.923202634  3.331084676 -0.000000000    -0.000000000  0.300202516  0.000000000
     0.000000000 -0.000000000 18.357297804    -0.000000000  0.000000000  0.054474248

  length of vectors
     3.846405269  3.846405269 18.357297804     0.300202516  0.300202516  0.054474248


 
 k-points in units of 2pi/SCALE and weight: K-Spacing Value to Generate K-Mesh: 0.01
   0.00000000  0.00000000  0.00000000       0.001
   0.00787827  0.00454852 -0.00000000       0.006
   0.01575655  0.00909705 -0.00000000       0.006
   0.02363482  0.01364557 -0.00000000       0.006
   0.03151309  0.01819409 -0.00000000       0.006
   0.03939136  0.02274261 -0.00000000       0.006
   0.04726964  0.02729114 -0.00000000       0.006
   0.05514791  0.03183966 -0.00000000       0.006
   0.06302618  0.03638818 -0.00000000       0.006
   0.07090446  0.04093671 -0.00000000       0.006
   0.07878273  0.04548523 -0.00000000       0.006
   0.08666100  0.05003375 -0.00000000       0.006
   0.09453927  0.05458228 -0.00000000       0.006
   0.10241755  0.05913080 -0.00000000       0.006
   0.11029582  0.06367932 -0.00000000       0.006
   0.11817409  0.06822784 -0.00000000       0.006
   0.12605237  0.07277637 -0.00000000       0.006
   0.00787827  0.01364557  0.00000000       0.006
   0.01575655  0.01819409 -0.00000000       0.011
   0.02363482  0.02274261 -0.00000000       0.011
   0.03151309  0.02729114 -0.00000000       0.011
   0.03939136  0.03183966 -0.00000000       0.011
   0.04726964  0.03638818 -0.00000000       0.011
   0.05514791  0.04093671 -0.00000000       0.011
   0.06302618  0.04548523 -0.00000000       0.011
   0.07090446  0.05003375 -0.00000000       0.011
   0.07878273  0.05458228 -0.00000000       0.011
   0.08666100  0.05913080 -0.00000000       0.011
   0.09453927  0.06367932 -0.00000000       0.011
   0.10241755  0.06822784 -0.00000000       0.011
   0.11029582  0.07277637 -0.00000000       0.011
   0.11817409  0.07732489 -0.00000000       0.011
   0.12605237  0.08187341 -0.00000000       0.006
   0.01575655  0.02729114  0.00000000       0.006
   0.02363482  0.03183966 -0.00000000       0.011
   0.03151309  0.03638818 -0.00000000       0.011
   0.03939136  0.04093671 -0.00000000       0.011
   0.04726964  0.04548523 -0.00000000       0.011
   0.05514791  0.05003375 -0.00000000       0.011
   0.06302618  0.05458228 -0.00000000       0.011
   0.07090446  0.05913080 -0.00000000       0.011
   0.07878273  0.06367932 -0.00000000       0.011
   0.08666100  0.06822784 -0.00000000       0.011
   0.09453927  0.07277637 -0.00000000       0.011
   0.10241755  0.07732489 -0.00000000       0.011
   0.11029582  0.08187341 -0.00000000       0.011
   0.11817409  0.08642194 -0.00000000       0.011
   0.02363482  0.04093671  0.00000000       0.006
   0.03151309  0.04548523  0.00000000       0.011
   0.03939136  0.05003375 -0.00000000       0.011
   0.04726964  0.05458228 -0.00000000       0.011
   0.05514791  0.05913080 -0.00000000       0.011
   0.06302618  0.06367932 -0.00000000       0.011
   0.07090446  0.06822784 -0.00000000       0.011
   0.07878273  0.07277637 -0.00000000       0.011
   0.08666100  0.07732489 -0.00000000       0.011
   0.09453927  0.08187341 -0.00000000       0.011
   0.10241755  0.08642194 -0.00000000       0.011
   0.11029582  0.09097046 -0.00000000       0.011
   0.11817409  0.09551898 -0.00000000       0.006
   0.03151309  0.05458228  0.00000000       0.006
   0.03939136  0.05913080  0.00000000       0.011
   0.04726964  0.06367932 -0.00000000       0.011
   0.05514791  0.06822784 -0.00000000       0.011
   0.06302618  0.07277637 -0.00000000       0.011
   0.07090446  0.07732489 -0.00000000       0.011
   0.07878273  0.08187341 -0.00000000       0.011
   0.08666100  0.08642194 -0.00000000       0.011
   0.09453927  0.09097046 -0.00000000       0.011
   0.10241755  0.09551898 -0.00000000       0.011
   0.11029582  0.10006751 -0.00000000       0.011
   0.03939136  0.06822784  0.00000000       0.006
   0.04726964  0.07277637  0.00000000       0.011
   0.05514791  0.07732489  0.00000000       0.011
   0.06302618  0.08187341 -0.00000000       0.011
   0.07090446  0.08642194 -0.00000000       0.011
   0.07878273  0.09097046 -0.00000000       0.011
   0.08666100  0.09551898 -0.00000000       0.011
   0.09453927  0.10006751 -0.00000000       0.011
   0.10241755  0.10461603 -0.00000000       0.011
   0.11029582  0.10916455 -0.00000000       0.006
   0.04726964  0.08187341  0.00000000       0.006
   0.05514791  0.08642194  0.00000000       0.011
   0.06302618  0.09097046  0.00000000       0.011
   0.07090446  0.09551898 -0.00000000       0.011
   0.07878273  0.10006751 -0.00000000       0.011
   0.08666100  0.10461603 -0.00000000       0.011
   0.09453927  0.10916455 -0.00000000       0.011
   0.10241755  0.11371307 -0.00000000       0.011
   0.05514791  0.09551898  0.00000000       0.006
   0.06302618  0.10006751  0.00000000       0.011
   0.07090446  0.10461603  0.00000000       0.011
   0.07878273  0.10916455 -0.00000000       0.011
   0.08666100  0.11371307 -0.00000000       0.011
   0.09453927  0.11826160 -0.00000000       0.011
   0.10241755  0.12281012 -0.00000000       0.006
   0.06302618  0.10916455  0.00000000       0.006
   0.07090446  0.11371307  0.00000000       0.011
   0.07878273  0.11826160  0.00000000       0.011
   0.08666100  0.12281012  0.00000000       0.011
   0.09453927  0.12735864 -0.00000000       0.011
   0.07090446  0.12281012  0.00000000       0.006
   0.07878273  0.12735864  0.00000000       0.011
   0.08666100  0.13190717  0.00000000       0.011
   0.09453927  0.13645569  0.00000000       0.006
   0.07878273  0.13645569  0.00000000       0.006
   0.08666100  0.14100421  0.00000000       0.011
   0.08666100  0.15010126  0.00000000       0.002
 
 k-points in reciprocal lattice and weights: K-Spacing Value to Generate K-Mesh: 0.01
   0.00000000  0.00000000  0.00000000       0.001
   0.03030303 -0.00000000  0.00000000       0.006
   0.06060606 -0.00000000  0.00000000       0.006
   0.09090909 -0.00000000 -0.00000000       0.006
   0.12121212 -0.00000000  0.00000000       0.006
   0.15151515  0.00000000 -0.00000000       0.006
   0.18181818 -0.00000000 -0.00000000       0.006
   0.21212121 -0.00000000 -0.00000000       0.006
   0.24242424 -0.00000000  0.00000000       0.006
   0.27272727 -0.00000000 -0.00000000       0.006
   0.30303030  0.00000000 -0.00000000       0.006
   0.33333333 -0.00000000 -0.00000000       0.006
   0.36363636 -0.00000000 -0.00000000       0.006
   0.39393939 -0.00000000  0.00000000       0.006
   0.42424242 -0.00000000 -0.00000000       0.006
   0.45454545 -0.00000000 -0.00000000       0.006
   0.48484848 -0.00000000  0.00000000       0.006
   0.03030303  0.03030303 -0.00000000       0.006
   0.06060606  0.03030303 -0.00000000       0.011
   0.09090909  0.03030303 -0.00000000       0.011
   0.12121212  0.03030303 -0.00000000       0.011
   0.15151515  0.03030303 -0.00000000       0.011
   0.18181818  0.03030303  0.00000000       0.011
   0.21212121  0.03030303 -0.00000000       0.011
   0.24242424  0.03030303  0.00000000       0.011
   0.27272727  0.03030303  0.00000000       0.011
   0.30303030  0.03030303  0.00000000       0.011
   0.33333333  0.03030303  0.00000000       0.011
   0.36363636  0.03030303  0.00000000       0.011
   0.39393939  0.03030303  0.00000000       0.011
   0.42424242  0.03030303 -0.00000000       0.011
   0.45454545  0.03030303  0.00000000       0.011
   0.48484848  0.03030303 -0.00000000       0.006
   0.06060606  0.06060606 -0.00000000       0.006
   0.09090909  0.06060606 -0.00000000       0.011
   0.12121212  0.06060606 -0.00000000       0.011
   0.15151515  0.06060606 -0.00000000       0.011
   0.18181818  0.06060606 -0.00000000       0.011
   0.21212121  0.06060606 -0.00000000       0.011
   0.24242424  0.06060606 -0.00000000       0.011
   0.27272727  0.06060606 -0.00000000       0.011
   0.30303030  0.06060606 -0.00000000       0.011
   0.33333333  0.06060606 -0.00000000       0.011
   0.36363636  0.06060606  0.00000000       0.011
   0.39393939  0.06060606 -0.00000000       0.011
   0.42424242  0.06060606 -0.00000000       0.011
   0.45454545  0.06060606 -0.00000000       0.011
   0.09090909  0.09090909 -0.00000000       0.006
   0.12121212  0.09090909  0.00000000       0.011
   0.15151515  0.09090909 -0.00000000       0.011
   0.18181818  0.09090909  0.00000000       0.011
   0.21212121  0.09090909 -0.00000000       0.011
   0.24242424  0.09090909 -0.00000000       0.011
   0.27272727  0.09090909  0.00000000       0.011
   0.30303030  0.09090909 -0.00000000       0.011
   0.33333333  0.09090909 -0.00000000       0.011
   0.36363636  0.09090909  0.00000000       0.011
   0.39393939  0.09090909 -0.00000000       0.011
   0.42424242  0.09090909 -0.00000000       0.011
   0.45454545  0.09090909  0.00000000       0.006
   0.12121212  0.12121212 -0.00000000       0.006
   0.15151515  0.12121212 -0.00000000       0.011
   0.18181818  0.12121212 -0.00000000       0.011
   0.21212121  0.12121212 -0.00000000       0.011
   0.24242424  0.12121212 -0.00000000       0.011
   0.27272727  0.12121212 -0.00000000       0.011
   0.30303030  0.12121212 -0.00000000       0.011
   0.33333333  0.12121212 -0.00000000       0.011
   0.36363636  0.12121212 -0.00000000       0.011
   0.39393939  0.12121212 -0.00000000       0.011
   0.42424242  0.12121212 -0.00000000       0.011
   0.15151515  0.15151515 -0.00000000       0.006
   0.18181818  0.15151515 -0.00000000       0.011
   0.21212121  0.15151515 -0.00000000       0.011
   0.24242424  0.15151515 -0.00000000       0.011
   0.27272727  0.15151515  0.00000000       0.011
   0.30303030  0.15151515 -0.00000000       0.011
   0.33333333  0.15151515 -0.00000000       0.011
   0.36363636  0.15151515 -0.00000000       0.011
   0.39393939  0.15151515  0.00000000       0.011
   0.42424242  0.15151515 -0.00000000       0.006
   0.18181818  0.18181818 -0.00000000       0.006
   0.21212121  0.18181818 -0.00000000       0.011
   0.24242424  0.18181818  0.00000000       0.011
   0.27272727  0.18181818  0.00000000       0.011
   0.30303030  0.18181818 -0.00000000       0.011
   0.33333333  0.18181818  0.00000000       0.011
   0.36363636  0.18181818  0.00000000       0.011
   0.39393939  0.18181818  0.00000000       0.011
   0.21212121  0.21212121 -0.00000000       0.006
   0.24242424  0.21212121 -0.00000000       0.011
   0.27272727  0.21212121 -0.00000000       0.011
   0.30303030  0.21212121 -0.00000000       0.011
   0.33333333  0.21212121 -0.00000000       0.011
   0.36363636  0.21212121  0.00000000       0.011
   0.39393939  0.21212121 -0.00000000       0.006
   0.24242424  0.24242424 -0.00000000       0.006
   0.27272727  0.24242424  0.00000000       0.011
   0.30303030  0.24242424 -0.00000000       0.011
   0.33333333  0.24242424 -0.00000000       0.011
   0.36363636  0.24242424 -0.00000000       0.011
   0.27272727  0.27272727 -0.00000000       0.006
   0.30303030  0.27272727 -0.00000000       0.011
   0.33333333  0.27272727 -0.00000000       0.011
   0.36363636  0.27272727  0.00000000       0.006
   0.30303030  0.30303030 -0.00000000       0.006
   0.33333333  0.30303030 -0.00000000       0.011
   0.33333333  0.33333333 -0.00000000       0.002
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.50000000
   0.66666667  0.33333333  0.58725118
   0.33333333  0.66666667  0.41274882
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000 -0.00000000  9.17864890
   1.92320264  1.11036156 10.78034476
  -0.00000000  2.22072312  7.57695304
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    6279
 k-point  2 :   0.0303-0.0000 0.0000  plane waves:    6295
 k-point  3 :   0.0606-0.0000 0.0000  plane waves:    6299
 k-point  4 :   0.0909-0.0000-0.0000  plane waves:    6309
 k-point  5 :   0.1212-0.0000 0.0000  plane waves:    6313
 k-point  6 :   0.1515 0.0000-0.0000  plane waves:    6301
 k-point  7 :   0.1818-0.0000-0.0000  plane waves:    6325
 k-point  8 :   0.2121-0.0000-0.0000  plane waves:    6336
 k-point  9 :   0.2424-0.0000 0.0000  plane waves:    6324
 k-point 10 :   0.2727-0.0000-0.0000  plane waves:    6330
 k-point 11 :   0.3030 0.0000-0.0000  plane waves:    6332
 k-point 12 :   0.3333-0.0000-0.0000  plane waves:    6332
 k-point 13 :   0.3636-0.0000-0.0000  plane waves:    6330
 k-point 14 :   0.3939-0.0000 0.0000  plane waves:    6340
 k-point 15 :   0.4242-0.0000-0.0000  plane waves:    6328
 k-point 16 :   0.4545-0.0000-0.0000  plane waves:    6342
 k-point 17 :   0.4848-0.0000 0.0000  plane waves:    6344
 k-point 18 :   0.0303 0.0303-0.0000  plane waves:    6297
 k-point 19 :   0.0606 0.0303-0.0000  plane waves:    6310
 k-point 20 :   0.0909 0.0303-0.0000  plane waves:    6307
 k-point 21 :   0.1212 0.0303-0.0000  plane waves:    6313
 k-point 22 :   0.1515 0.0303-0.0000  plane waves:    6314
 k-point 23 :   0.1818 0.0303 0.0000  plane waves:    6329
 k-point 24 :   0.2121 0.0303-0.0000  plane waves:    6339
 k-point 25 :   0.2424 0.0303 0.0000  plane waves:    6333
 k-point 26 :   0.2727 0.0303 0.0000  plane waves:    6327
 k-point 27 :   0.3030 0.0303 0.0000  plane waves:    6329
 k-point 28 :   0.3333 0.0303 0.0000  plane waves:    6330
 k-point 29 :   0.3636 0.0303 0.0000  plane waves:    6339
 k-point 30 :   0.3939 0.0303 0.0000  plane waves:    6347
 k-point 31 :   0.4242 0.0303-0.0000  plane waves:    6356
 k-point 32 :   0.4545 0.0303 0.0000  plane waves:    6346
 k-point 33 :   0.4848 0.0303-0.0000  plane waves:    6344
 k-point 34 :   0.0606 0.0606-0.0000  plane waves:    6321
 k-point 35 :   0.0909 0.0606-0.0000  plane waves:    6317
 k-point 36 :   0.1212 0.0606-0.0000  plane waves:    6323
 k-point 37 :   0.1515 0.0606-0.0000  plane waves:    6320
 k-point 38 :   0.1818 0.0606-0.0000  plane waves:    6325
 k-point 39 :   0.2121 0.0606-0.0000  plane waves:    6331
 k-point 40 :   0.2424 0.0606-0.0000  plane waves:    6341
 k-point 41 :   0.2727 0.0606-0.0000  plane waves:    6324
 k-point 42 :   0.3030 0.0606-0.0000  plane waves:    6324
 k-point 43 :   0.3333 0.0606-0.0000  plane waves:    6329
 k-point 44 :   0.3636 0.0606 0.0000  plane waves:    6336
 k-point 45 :   0.3939 0.0606-0.0000  plane waves:    6338
 k-point 46 :   0.4242 0.0606-0.0000  plane waves:    6333
 k-point 47 :   0.4545 0.0606-0.0000  plane waves:    6345
 k-point 48 :   0.0909 0.0909-0.0000  plane waves:    6325
 k-point 49 :   0.1212 0.0909 0.0000  plane waves:    6317
 k-point 50 :   0.1515 0.0909-0.0000  plane waves:    6309
 k-point 51 :   0.1818 0.0909 0.0000  plane waves:    6309
 k-point 52 :   0.2121 0.0909-0.0000  plane waves:    6312
 k-point 53 :   0.2424 0.0909-0.0000  plane waves:    6318
 k-point 54 :   0.2727 0.0909 0.0000  plane waves:    6321
 k-point 55 :   0.3030 0.0909-0.0000  plane waves:    6317
 k-point 56 :   0.3333 0.0909-0.0000  plane waves:    6322
 k-point 57 :   0.3636 0.0909 0.0000  plane waves:    6327
 k-point 58 :   0.3939 0.0909-0.0000  plane waves:    6341
 k-point 59 :   0.4242 0.0909-0.0000  plane waves:    6349
 k-point 60 :   0.4545 0.0909 0.0000  plane waves:    6346
 k-point 61 :   0.1212 0.1212-0.0000  plane waves:    6307
 k-point 62 :   0.1515 0.1212-0.0000  plane waves:    6307
 k-point 63 :   0.1818 0.1212-0.0000  plane waves:    6309
 k-point 64 :   0.2121 0.1212-0.0000  plane waves:    6311
 k-point 65 :   0.2424 0.1212-0.0000  plane waves:    6325
 k-point 66 :   0.2727 0.1212-0.0000  plane waves:    6327
 k-point 67 :   0.3030 0.1212-0.0000  plane waves:    6326
 k-point 68 :   0.3333 0.1212-0.0000  plane waves:    6335
 k-point 69 :   0.3636 0.1212-0.0000  plane waves:    6333
 k-point 70 :   0.3939 0.1212-0.0000  plane waves:    6349
 k-point 71 :   0.4242 0.1212-0.0000  plane waves:    6354
 k-point 72 :   0.1515 0.1515-0.0000  plane waves:    6311
 k-point 73 :   0.1818 0.1515-0.0000  plane waves:    6315
 k-point 74 :   0.2121 0.1515-0.0000  plane waves:    6310
 k-point 75 :   0.2424 0.1515-0.0000  plane waves:    6310
 k-point 76 :   0.2727 0.1515 0.0000  plane waves:    6324
 k-point 77 :   0.3030 0.1515-0.0000  plane waves:    6323
 k-point 78 :   0.3333 0.1515-0.0000  plane waves:    6334
 k-point 79 :   0.3636 0.1515-0.0000  plane waves:    6343
 k-point 80 :   0.3939 0.1515 0.0000  plane waves:    6354
 k-point 81 :   0.4242 0.1515-0.0000  plane waves:    6348
 k-point 82 :   0.1818 0.1818-0.0000  plane waves:    6319
 k-point 83 :   0.2121 0.1818-0.0000  plane waves:    6317
 k-point 84 :   0.2424 0.1818 0.0000  plane waves:    6331
 k-point 85 :   0.2727 0.1818 0.0000  plane waves:    6336
 k-point 86 :   0.3030 0.1818-0.0000  plane waves:    6330
 k-point 87 :   0.3333 0.1818 0.0000  plane waves:    6339
 k-point 88 :   0.3636 0.1818 0.0000  plane waves:    6339
 k-point 89 :   0.3939 0.1818 0.0000  plane waves:    6349
 k-point 90 :   0.2121 0.2121-0.0000  plane waves:    6327
 k-point 91 :   0.2424 0.2121-0.0000  plane waves:    6324
 k-point 92 :   0.2727 0.2121-0.0000  plane waves:    6335
 k-point 93 :   0.3030 0.2121-0.0000  plane waves:    6352
 k-point 94 :   0.3333 0.2121-0.0000  plane waves:    6348
 k-point 95 :   0.3636 0.2121 0.0000  plane waves:    6351
 k-point 96 :   0.3939 0.2121-0.0000  plane waves:    6349
 k-point 97 :   0.2424 0.2424-0.0000  plane waves:    6361
 k-point 98 :   0.2727 0.2424 0.0000  plane waves:    6349
 k-point 99 :   0.3030 0.2424-0.0000  plane waves:    6352
 k-point ** :   0.3333 0.2424-0.0000  plane waves:    6362
 k-point ** :   0.3636 0.2424-0.0000  plane waves:    6365
 k-point ** :   0.2727 0.2727-0.0000  plane waves:    6357
 k-point ** :   0.3030 0.2727-0.0000  plane waves:    6377
 k-point ** :   0.3333 0.2727-0.0000  plane waves:    6385
 k-point ** :   0.3636 0.2727 0.0000  plane waves:    6377
 k-point ** :   0.3030 0.3030-0.0000  plane waves:    6387
 k-point ** :   0.3333 0.3030-0.0000  plane waves:    6381
 k-point ** :   0.3333 0.3333-0.0000  plane waves:    6393

 maximum and minimum number of plane-waves per node :      3200     3136

 maximum number of plane-waves:      6393
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=   34
   IXMIN=   -7   IYMIN=   -7   IZMIN=  -34


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


 total amount of memory used by VASP MPI-rank0   174051. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      99686. kBytes
   fftplans  :       6318. kBytes
   grid      :      10092. kBytes
   one-center:         31. kBytes
   wavefun   :      27924. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 69
  (NGX  = 60   NGY  = 60   NGZ  =280)
  gives a total of  15525 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      26.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3333 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.287
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 7

    FEWALD:  cpu time    0.0013: real time    0.0013


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


    POTLOK:  cpu time    0.0834: real time    0.0835
    SETDIJ:  cpu time    0.1360: real time    0.1360
     EDDAV:  cpu time    3.4452: real time    3.4476
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    3.6656: real time    3.6680

 eigenvalue-minimisations  :  4632
 total energy-change (2. order) : 0.1887920E+03  (-0.1114798E+04)
 number of electron      26.0000000 magnetization 
 augmentation part       26.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]       -34.956430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4826.59880219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.65190384
  PAW double counting   =      1989.48296194    -1999.16640218
  entropy T*S    EENTRO =        -0.00196607
  eigenvalues    EBANDS =      -157.96193168
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       188.79199620 eV

  energy without entropy =      188.79396227  energy(sigma->0) =      188.79297924


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




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


     EDDAV:  cpu time    3.8248: real time    3.8274
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    3.8258: real time    3.8283

 eigenvalue-minimisations  :  5516
 total energy-change (2. order) :-0.1793911E+03  (-0.1740284E+03)
 number of electron      26.0000000 magnetization 
 augmentation part       26.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]       -34.956430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4826.59880219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.65190384
  PAW double counting   =      1989.48296194    -1999.16640218
  entropy T*S    EENTRO =        -0.00090975
  eigenvalues    EBANDS =      -337.35413291
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         9.40085128 eV

  energy without entropy =        9.40176103  energy(sigma->0) =        9.40130616


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




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


     EDDAV:  cpu time    3.5000: real time    3.5025
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    3.5006: real time    3.5031

 eigenvalue-minimisations  :  5456
 total energy-change (2. order) :-0.2086797E+02  (-0.2066940E+02)
 number of electron      26.0000000 magnetization 
 augmentation part       26.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]       -34.956430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4826.59880219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.65190384
  PAW double counting   =      1989.48296194    -1999.16640218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -358.22301501
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.46712106 eV

  energy without entropy =      -11.46712106  energy(sigma->0) =      -11.46712106


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




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


     EDDAV:  cpu time    3.4490: real time    3.4516
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    3.4497: real time    3.4522

 eigenvalue-minimisations  :  5472
 total energy-change (2. order) :-0.6543949E+00  (-0.6535931E+00)
 number of electron      26.0000000 magnetization 
 augmentation part       26.0000000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]       -34.956430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4826.59880219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.65190384
  PAW double counting   =      1989.48296194    -1999.16640218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -358.87740996
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.12151601 eV

  energy without entropy =      -12.12151601  energy(sigma->0) =      -12.12151601


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




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


     EDDAV:  cpu time    3.7886: real time    3.7914
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1837: real time    0.1838
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9757: real time    3.9786

 eigenvalue-minimisations  :  6172
 total energy-change (2. order) :-0.1698324E-01  (-0.1698289E-01)
 number of electron      25.9999989 magnetization 
 augmentation part        5.1580986 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]       -34.956430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47312E+00    rms(broyden)= 0.47312E+00
  rms(prec ) = 0.49898E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4826.59880219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.65190384
  PAW double counting   =      1989.48296194    -1999.16640218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -358.89439320
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -12.13849925 eV

  energy without entropy =      -12.13849925  energy(sigma->0) =      -12.13849925


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




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


    POTLOK:  cpu time    0.0561: real time    0.0561
    SETDIJ:  cpu time    0.0919: real time    0.0920
     EDDAV:  cpu time    4.0201: real time    4.0230
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.1817: real time    0.1818
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    4.3519: real time    4.3549

 eigenvalue-minimisations  :  6628
 total energy-change (2. order) : 0.2586975E+00  (-0.5750391E-01)
 number of electron      25.9999989 magnetization 
 augmentation part        5.1891480 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]       -34.941015

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30635E+00    rms(broyden)= 0.30635E+00
  rms(prec ) = 0.31286E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3138
  2.3138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4821.82133216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.76925696
  PAW double counting   =      2197.44292838    -2205.88839558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -364.76849191
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.87980176 eV

  energy without entropy =      -11.87980176  energy(sigma->0) =      -11.87980176


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




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


    POTLOK:  cpu time    0.0461: real time    0.0461
    SETDIJ:  cpu time    0.0918: real time    0.0919
     EDDAV:  cpu time    3.1986: real time    3.2008
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1814: real time    0.1815
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.5208: real time    3.5232

 eigenvalue-minimisations  :  4820
 total energy-change (2. order) : 0.1582912E-01  (-0.2100238E-01)
 number of electron      25.9999989 magnetization 
 augmentation part        5.2056926 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.030382

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59012E-01    rms(broyden)= 0.59012E-01
  rms(prec ) = 0.62518E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6446
  1.2164  2.0728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4822.55831078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.92611121
  PAW double counting   =      2526.15288272    -2534.95119522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -363.81969312
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86397265 eV

  energy without entropy =      -11.86397265  energy(sigma->0) =      -11.86397265


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




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


    POTLOK:  cpu time    0.0513: real time    0.0513
    SETDIJ:  cpu time    0.0926: real time    0.0926
     EDDAV:  cpu time    3.4128: real time    3.4152
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1768: real time    0.1769
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    3.7356: real time    3.7382

 eigenvalue-minimisations  :  5360
 total energy-change (2. order) : 0.2804636E-02  (-0.2160770E-02)
 number of electron      25.9999989 magnetization 
 augmentation part        5.2011378 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.066646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28286E-01    rms(broyden)= 0.28286E-01
  rms(prec ) = 0.29306E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7112
  2.5343  1.1931  1.4064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4823.92150392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.95811825
  PAW double counting   =      2563.40378787    -2572.70386200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.98394075
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86116801 eV

  energy without entropy =      -11.86116801  energy(sigma->0) =      -11.86116801


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




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


    POTLOK:  cpu time    0.0534: real time    0.0535
    SETDIJ:  cpu time    0.0930: real time    0.0930
     EDDAV:  cpu time    3.2858: real time    3.2882
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.1823: real time    0.1824
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    3.6172: real time    3.6197

 eigenvalue-minimisations  :  5008
 total energy-change (2. order) :-0.2747535E-03  (-0.2199181E-03)
 number of electron      25.9999989 magnetization 
 augmentation part        5.1996973 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.091899

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67829E-02    rms(broyden)= 0.67829E-02
  rms(prec ) = 0.73999E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5773
  2.4111  1.0305  1.4339  1.4339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4824.29994918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.99135343
  PAW double counting   =      2581.34073348    -2590.76284413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.51696892
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86144276 eV

  energy without entropy =      -11.86144276  energy(sigma->0) =      -11.86144276


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




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


    POTLOK:  cpu time    0.0505: real time    0.0506
    SETDIJ:  cpu time    0.0921: real time    0.0921
     EDDAV:  cpu time    3.7954: real time    3.7981
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1872: real time    0.1873
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    4.1281: real time    4.1309

 eigenvalue-minimisations  :  6136
 total energy-change (2. order) :-0.1943642E-05  (-0.1255174E-04)
 number of electron      25.9999989 magnetization 
 augmentation part        5.2000279 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.102456

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31593E-02    rms(broyden)= 0.31593E-02
  rms(prec ) = 0.40459E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7848
  2.6644  2.6644  1.2912  1.2912  1.0127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4824.45582933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.99334745
  PAW double counting   =      2573.35041300    -2582.73861951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -361.39698886
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86144471 eV

  energy without entropy =      -11.86144471  energy(sigma->0) =      -11.86144471


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




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


    POTLOK:  cpu time    0.0525: real time    0.0526
    SETDIJ:  cpu time    0.0919: real time    0.0920
     EDDAV:  cpu time    3.3383: real time    3.3407
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1822: real time    0.1823
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.6681: real time    3.6707

 eigenvalue-minimisations  :  5108
 total energy-change (2. order) :-0.2802686E-04  (-0.1022296E-04)
 number of electron      25.9999989 magnetization 
 augmentation part        5.2002809 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.130983

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11793E-02    rms(broyden)= 0.11793E-02
  rms(prec ) = 0.17739E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6315
  2.7351  2.3152  0.8956  1.2969  1.2969  1.2492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4824.99878628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.00179074
  PAW double counting   =      2567.95582006    -2577.35055429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.85597551
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86147273 eV

  energy without entropy =      -11.86147273  energy(sigma->0) =      -11.86147273


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




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


    POTLOK:  cpu time    0.0510: real time    0.0511
    SETDIJ:  cpu time    0.0926: real time    0.0927
     EDDAV:  cpu time    3.8226: real time    3.8254
       DOS:  cpu time    0.0006: real time    0.0005
    CHARGE:  cpu time    0.1798: real time    0.1799
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    4.1491: real time    4.1520

 eigenvalue-minimisations  :  6120
 total energy-change (2. order) :-0.1917144E-04  (-0.4776717E-06)
 number of electron      25.9999989 magnetization 
 augmentation part        5.2003400 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.137655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93757E-03    rms(broyden)= 0.93757E-03
  rms(prec ) = 0.14608E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7963
  3.1075  2.3966  2.3966  1.0024  1.0024  1.3342  1.3342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4825.09814395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.00299796
  PAW double counting   =      2569.31120268    -2578.70625545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.75752570
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86149191 eV

  energy without entropy =      -11.86149191  energy(sigma->0) =      -11.86149191


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




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


    POTLOK:  cpu time    0.0524: real time    0.0524
    SETDIJ:  cpu time    0.0922: real time    0.0922
     EDDAV:  cpu time    3.3173: real time    3.3198
       DOS:  cpu time    0.0006: real time    0.0005
    CHARGE:  cpu time    0.1881: real time    0.1882
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    3.6524: real time    3.6550

 eigenvalue-minimisations  :  5004
 total energy-change (2. order) :-0.7145749E-04  (-0.2441598E-05)
 number of electron      25.9999989 magnetization 
 augmentation part        5.2004831 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000     -0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.165364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54398E-03    rms(broyden)= 0.54398E-03
  rms(prec ) = 0.69889E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9361
  4.2987  2.7635  2.1154  1.6597  1.3611  1.3611  0.9646  0.9646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4825.50930366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.00644829
  PAW double counting   =      2568.62833184    -2578.01622318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.35704920
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86156336 eV

  energy without entropy =      -11.86156336  energy(sigma->0) =      -11.86156336


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




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


    POTLOK:  cpu time    0.0498: real time    0.0498
    SETDIJ:  cpu time    0.0927: real time    0.0927
     EDDAV:  cpu time    3.3928: real time    3.3953
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1895: real time    0.1896
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7279: real time    3.7305

 eigenvalue-minimisations  :  5216
 total energy-change (2. order) :-0.2395947E-04  (-0.5037074E-06)
 number of electron      25.9999989 magnetization 
 augmentation part        5.2005251 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000     -0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.178346

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51942E-03    rms(broyden)= 0.51942E-03
  rms(prec ) = 0.56982E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1475
  5.8788  2.9415  2.6338  2.1555  1.3370  1.2172  1.2172  0.9732  0.9732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4825.66069953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.00687387
  PAW double counting   =      2568.67874197    -2578.06563637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.20709981
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86158732 eV

  energy without entropy =      -11.86158732  energy(sigma->0) =      -11.86158732


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




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


    POTLOK:  cpu time    0.0557: real time    0.0557
    SETDIJ:  cpu time    0.0922: real time    0.0922
     EDDAV:  cpu time    3.5602: real time    3.5629
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.1802: real time    0.1803
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8909: real time    3.8937

 eigenvalue-minimisations  :  5548
 total energy-change (2. order) :-0.1384568E-04  (-0.1543029E-06)
 number of electron      25.9999989 magnetization 
 augmentation part        5.2005253 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000     -0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.186372

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24876E-03    rms(broyden)= 0.24876E-03
  rms(prec ) = 0.28019E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1495
  6.1474  3.0711  2.5692  2.0420  2.0420  1.3520  1.3520  0.9859  0.9859  0.9471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4825.71244943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.00671562
  PAW double counting   =      2569.35003406    -2578.73761597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.15451799
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86160117 eV

  energy without entropy =      -11.86160117  energy(sigma->0) =      -11.86160117


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




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


    POTLOK:  cpu time    0.0502: real time    0.0503
    SETDIJ:  cpu time    0.0933: real time    0.0933
     EDDAV:  cpu time    3.0707: real time    3.0730
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1846: real time    0.1847
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.4017: real time    3.4042

 eigenvalue-minimisations  :  4460
 total energy-change (2. order) :-0.1101112E-04  (-0.1679680E-07)
 number of electron      25.9999989 magnetization 
 augmentation part        5.2005103 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000     -0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.190018

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.89269E-04    rms(broyden)= 0.89269E-04
  rms(prec ) = 0.11710E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2537
  6.8800  3.7060  2.7818  2.5088  2.0264  1.4339  1.2556  1.2556  0.9712  0.9712
  1.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4825.72675560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.00679426
  PAW double counting   =      2568.98402107    -2578.37161351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.14029094
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86161218 eV

  energy without entropy =      -11.86161218  energy(sigma->0) =      -11.86161218


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




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


    POTLOK:  cpu time    0.0484: real time    0.0484
    SETDIJ:  cpu time    0.0925: real time    0.0925
     EDDAV:  cpu time    3.1036: real time    3.1058
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1814: real time    0.1815
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.4292: real time    3.4315

 eigenvalue-minimisations  :  4636
 total energy-change (2. order) :-0.6637401E-05  (-0.3809496E-07)
 number of electron      25.9999989 magnetization 
 augmentation part        5.2005029 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000     -0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.193773

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12616E-03    rms(broyden)= 0.12616E-03
  rms(prec ) = 0.13152E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3521
  7.2795  4.5893  2.9334  2.5852  2.0895  2.0895  1.3547  1.3547  0.9683  0.9683
  1.0066  1.0066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4825.74376935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.00674355
  PAW double counting   =      2568.85783723    -2578.24612917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.12253363
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86161882 eV

  energy without entropy =      -11.86161882  energy(sigma->0) =      -11.86161882


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




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


    POTLOK:  cpu time    0.0537: real time    0.0537
    SETDIJ:  cpu time    0.0919: real time    0.0919
     EDDAV:  cpu time    3.0853: real time    3.0877
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1812: real time    0.1813
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.4149: real time    3.4174

 eigenvalue-minimisations  :  4476
 total energy-change (2. order) :-0.5118195E-05  (-0.1502365E-07)
 number of electron      25.9999989 magnetization 
 augmentation part        5.2005128 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000     -0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.195039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32045E-04    rms(broyden)= 0.32045E-04
  rms(prec ) = 0.34093E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5196
  7.9414  6.2547  2.8885  2.8885  2.6848  1.9626  1.5115  1.3561  1.3561  0.9907
  0.9907  0.9854  0.9440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4825.74726392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.00670726
  PAW double counting   =      2568.97682913    -2578.36476107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.11936787
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86162393 eV

  energy without entropy =      -11.86162393  energy(sigma->0) =      -11.86162393


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0498
    SETDIJ:  cpu time    0.0920: real time    0.0920
     EDDAV:  cpu time    3.0907: real time    3.0930
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1814: real time    0.1815
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.4178: real time    3.4202

 eigenvalue-minimisations  :  4528
 total energy-change (2. order) :-0.1769822E-05  (-0.5615979E-08)
 number of electron      25.9999989 magnetization 
 augmentation part        5.2005134 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000     -0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.195353

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33904E-04    rms(broyden)= 0.33904E-04
  rms(prec ) = 0.34628E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5358
  8.7433  6.5026  3.2872  2.7765  2.4664  1.9598  1.9598  1.3605  1.3605  1.0568
  1.0568  0.9646  0.9646  1.0423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4825.74702872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.00670882
  PAW double counting   =      2569.04535374    -2578.43323185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.11966024
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86162570 eV

  energy without entropy =      -11.86162570  energy(sigma->0) =      -11.86162570


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0538
    SETDIJ:  cpu time    0.0916: real time    0.0916
     EDDAV:  cpu time    3.0284: real time    3.0306
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1801: real time    0.1802
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.3568: real time    3.3591

 eigenvalue-minimisations  :  4376
 total energy-change (2. order) :-0.3917539E-06  (-0.9734653E-09)
 number of electron      25.9999989 magnetization 
 augmentation part        5.2005126 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000     -0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.195454

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11626E-04    rms(broyden)= 0.11626E-04
  rms(prec ) = 0.11778E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4914
  9.0458  6.4749  3.2852  2.7894  2.3373  2.2037  2.2037  1.3916  1.3916  1.1606
  1.1606  0.9938  0.9938  0.9693  0.9693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4825.74771882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.00672098
  PAW double counting   =      2569.01698239    -2578.40487005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.11897315
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86162610 eV

  energy without entropy =      -11.86162610  energy(sigma->0) =      -11.86162610


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.0562: real time    0.0562
    SETDIJ:  cpu time    0.0918: real time    0.0918
     EDDAV:  cpu time    3.2329: real time    3.2352
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1829: real time    0.1830
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.5676: real time    3.5700

 eigenvalue-minimisations  :  4340
 total energy-change (2. order) :-0.1086682E-06  (-0.1864711E-09)
 number of electron      25.9999989 magnetization 
 augmentation part        5.2005123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000     -0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.195463

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18610E-05    rms(broyden)= 0.18609E-05
  rms(prec ) = 0.20213E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5050
  9.1255  6.5840  3.3575  3.1870  2.6876  2.2656  2.1368  1.5155  1.5155  1.4466
  1.3462  1.0248  1.0248  0.9669  0.9669  0.9280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4825.74766556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.00672198
  PAW double counting   =      2569.00824180    -2578.39612622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.11903075
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86162620 eV

  energy without entropy =      -11.86162620  energy(sigma->0) =      -11.86162620


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.0590: real time    0.0590
    SETDIJ:  cpu time    0.0925: real time    0.0925
     EDDAV:  cpu time    2.5056: real time    2.5072
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    2.6576: real time    2.6593

 eigenvalue-minimisations  :  3884
 total energy-change (2. order) :-0.4443427E-07  (-0.6258351E-10)
 number of electron      25.9999989 magnetization 
 augmentation part        5.2005123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.000000      0.000000     -0.000000 electrons x Angstroem
 Tr[quadrupol]       -35.195469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2698.33242563
  -Hartree energ DENC   =     -4825.74769863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        56.00672263
  PAW double counting   =      2569.00939786    -2578.39729678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.11898388
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.86162625 eV

  energy without entropy =      -11.86162625  energy(sigma->0) =      -11.86162625


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




 average (electrostatic) potential at core
  the test charge radii are     1.0894  1.0808
  (the norm of the test charge is              1.0000)
       1-109.4469       2 -60.0918       3 -60.0918
 
 
 
 E-fermi :  -2.4783     XC(G=0):  -3.7142     alpha+bet : -3.3624


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8357      2.00000
      2     -23.8357      2.00000
      3     -23.7993      2.00000
      4     -23.7904      2.00000
      5     -23.7904      2.00000
      6     -16.1041      2.00000
      7     -14.8255      2.00000
      8      -8.3059      2.00000
      9      -3.8141      2.00000
     10      -3.1507      2.00000
     11      -3.1507      2.00000
     12      -2.7690      2.00000
     13      -2.7690      2.00000
     14      -1.1553      0.00000
     15       0.3904      0.00000
     16       1.8985      0.00000
     17       1.8985      0.00000
     18       2.8608      0.00000
     19       3.0113      0.00000
     20       3.9812      0.00000

 k-point     2 :       0.0303   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8360      2.00000
      2     -23.8354      2.00000
      3     -23.7991      2.00000
      4     -23.7906      2.00000
      5     -23.7904      2.00000
      6     -16.0956      2.00000
      7     -14.8195      2.00000
      8      -8.3076      2.00000
      9      -3.8098      2.00000
     10      -3.2563      2.00000
     11      -3.1885      2.00000
     12      -2.8184      2.00000
     13      -2.7539      2.00000
     14      -1.0880      0.00000
     15       0.4633      0.00000
     16       1.8628      0.00000
     17       1.9205      0.00000
     18       2.8882      0.00000
     19       3.0189      0.00000
     20       4.0012      0.00000

 k-point     3 :       0.0606   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8370      2.00000
      2     -23.8344      2.00000
      3     -23.7984      2.00000
      4     -23.7913      2.00000
      5     -23.7904      2.00000
      6     -16.0699      2.00000
      7     -14.8015      2.00000
      8      -8.3133      2.00000
      9      -3.7983      2.00000
     10      -3.5190      2.00000
     11      -3.2846      2.00000
     12      -2.9670      2.00000
     13      -2.7242      2.00000
     14      -0.9219      0.00000
     15       0.6531      0.00000
     16       1.7823      0.00000
     17       1.9845      0.00000
     18       2.9608      0.00000
     19       3.0421      0.00000
     20       4.0591      0.00000

 k-point     4 :       0.0909   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -23.8385      2.00000
      2     -23.8328      2.00000
      3     -23.7973      2.00000
      4     -23.7924      2.00000
      5     -23.7903      2.00000
      6     -16.0273      2.00000
      7     -14.7722      2.00000
      8      -8.3248      2.00000
      9      -3.8748      2.00000
     10      -3.7679      2.00000
     11      -3.4142      2.00000
     12      -3.1887      2.00000
     13      -2.7003      2.00000
     14      -0.7277      0.00000
     15       0.8819      0.00000
     16       1.7304      0.00000
     17       2.0846      0.00000
     18       3.0552      0.00000
     19       3.0884      0.00000
     20       4.1494      0.00000

 k-point     5 :       0.1212   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8407      2.00000
      2     -23.8306      2.00000
      3     -23.7962      2.00000
      4     -23.7935      2.00000
      5     -23.7902      2.00000
      6     -15.9683      2.00000
      7     -14.7324      2.00000
      8      -8.3452      2.00000
      9      -4.2456      2.00000
     10      -3.7581      2.00000
     11      -3.5618      2.00000
     12      -3.4390      2.00000
     13      -2.6907      2.00000
     14      -0.5703      0.00000
     15       1.0406      0.00000
     16       1.8161      0.00000
     17       2.2114      0.00000
     18       3.1149      0.00000
     19       3.2049      0.00000
     20       4.2650      0.00000

 k-point     6 :       0.1515    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -23.8435      2.00000
      2     -23.8281      2.00000
      3     -23.7966      2.00000
      4     -23.7928      2.00000
      5     -23.7899      2.00000
      6     -15.8935      2.00000
      7     -14.6836      2.00000
      8      -8.3789      2.00000
      9      -4.6275      2.00000
     10      -3.8206      2.00000
     11      -3.7184      2.00000
     12      -3.6164      2.00000
     13      -2.6967      2.00000
     14      -0.4998      0.00000
     15       1.1094      0.00000
     16       2.0587      0.00000
     17       2.3537      0.00000
     18       3.1689      0.00000
     19       3.3577      0.00000
     20       4.3917      0.00000

 k-point     7 :       0.1818   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -23.8468      2.00000
      2     -23.8254      2.00000
      3     -23.7984      2.00000
      4     -23.7906      2.00000
      5     -23.7895      2.00000
      6     -15.8038      2.00000
      7     -14.6273      2.00000
      8      -8.4307      2.00000
      9      -4.9978      2.00000
     10      -4.0459      2.00000
     11      -3.8774      2.00000
     12      -3.6187      2.00000
     13      -2.7163      2.00000
     14      -0.5365      0.00000
     15       1.1739      0.00000
     16       2.3478      0.00000
     17       2.4989      0.00000
     18       3.2284      0.00000
     19       3.5342      0.00000
     20       4.4485      0.00000

 k-point     8 :       0.2121   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -23.8506      2.00000
      2     -23.8227      2.00000
      3     -23.8004      2.00000
      4     -23.7887      2.00000
      5     -23.7879      2.00000
      6     -15.7004      2.00000
      7     -14.5658      2.00000
      8      -8.5058      2.00000
      9      -5.3446      2.00000
     10      -4.2878      2.00000
     11      -4.0337      2.00000
     12      -3.5806      2.00000
     13      -2.7465      2.00000
     14      -0.6606      0.00000
     15       1.2590      0.00000
     16       2.5915      0.00000
     17       2.6353      0.00000
     18       3.3027      0.00000
     19       3.7313      0.00000
     20       4.3430      0.00000

 k-point     9 :       0.2424   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8548      2.00000
      2     -23.8202      2.00000
      3     -23.8024      2.00000
      4     -23.7876      2.00000
      5     -23.7851      2.00000
      6     -15.5849      2.00000
      7     -14.5019      2.00000
      8      -8.6074      2.00000
      9      -5.6609      2.00000
     10      -4.5041      2.00000
     11      -4.1832      2.00000
     12      -3.5362      2.00000
     13      -2.7839      2.00000
     14      -0.8362      0.00000
     15       1.3440      0.00000
     16       2.7336      0.00000
     17       2.7536      0.00000
     18       3.4098      0.00000
     19       3.9372      0.00000
     20       4.2365      0.00000

 k-point    10 :       0.2727   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -23.8591      2.00000
      2     -23.8180      2.00000
      3     -23.8044      2.00000
      4     -23.7861      2.00000
      5     -23.7821      2.00000
      6     -15.4592      2.00000
      7     -14.4386      2.00000
      8      -8.7355      2.00000
      9      -5.9439      2.00000
     10      -4.6827      2.00000
     11      -4.3228      2.00000
     12      -3.4926      2.00000
     13      -2.8252      2.00000
     14      -1.0330      0.00000
     15       1.4085      0.00000
     16       2.7698      0.00000
     17       2.8482      0.00000
     18       3.5424      0.00000
     19       4.0608      0.00000
     20       4.2481      0.00000

 k-point    11 :       0.3030    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -23.8634      2.00000
      2     -23.8163      2.00000
      3     -23.8062      2.00000
      4     -23.7842      2.00000
      5     -23.7793      2.00000
      6     -15.3261      2.00000
      7     -14.3795      2.00000
      8      -8.8853      2.00000
      9      -6.1937      2.00000
     10      -4.8178      2.00000
     11      -4.4498      2.00000
     12      -3.4539      2.00000
     13      -2.8674      2.00000
     14      -1.2312      0.00000
     15       1.4446      0.00000
     16       2.7410      0.00000
     17       2.9178      0.00000
     18       3.6325      0.00000
     19       4.0676      0.00000
     20       4.4539      0.00000

 k-point    12 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -23.8675      2.00000
      2     -23.8151      2.00000
      3     -23.8078      2.00000
      4     -23.7821      2.00000
      5     -23.7765      2.00000
      6     -15.1888      2.00000
      7     -14.3284      2.00000
      8      -9.0475      2.00000
      9      -6.4116      2.00000
     10      -4.9090      2.00000
     11      -4.5620      2.00000
     12      -3.4236      2.00000
     13      -2.9081      2.00000
     14      -1.4173      0.00000
     15       1.4548      0.00000
     16       2.6885      0.00000
     17       2.9647      0.00000
     18       3.5937      0.00000
     19       4.1907      0.00000
     20       4.6957      0.00000

 k-point    13 :       0.3636   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -23.8712      2.00000
      2     -23.8143      2.00000
      3     -23.8093      2.00000
      4     -23.7799      2.00000
      5     -23.7741      2.00000
      6     -15.0517      2.00000
      7     -14.2892      2.00000
      8      -9.2098      2.00000
      9      -6.5983      2.00000
     10      -4.9609      2.00000
     11      -4.6579      2.00000
     12      -3.4044      2.00000
     13      -2.9449      2.00000
     14      -1.5818      0.00000
     15       1.4463      0.00000
     16       2.6394      0.00000
     17       2.9933      0.00000
     18       3.4713      0.00000
     19       4.4112      0.00000
     20       4.9516      0.00000

 k-point    14 :       0.3939   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8744      2.00000
      2     -23.8137      2.00000
      3     -23.8105      2.00000
      4     -23.7779      2.00000
      5     -23.7721      2.00000
      6     -14.9204      2.00000
      7     -14.2649      2.00000
      8      -9.3592      2.00000
      9      -6.7526      2.00000
     10      -4.9822      2.00000
     11      -4.7361      2.00000
     12      -3.3968      2.00000
     13      -2.9764      2.00000
     14      -1.7178      0.00000
     15       1.4274      0.00000
     16       2.6098      0.00000
     17       3.0088      0.00000
     18       3.3241      0.00000
     19       4.6801      0.00000
     20       5.2195      0.00000

 k-point    15 :       0.4242   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -23.8769      2.00000
      2     -23.8134      2.00000
      3     -23.8114      2.00000
      4     -23.7762      2.00000
      5     -23.7704      2.00000
      6     -14.8024      2.00000
      7     -14.2566      2.00000
      8      -9.4834      2.00000
      9      -6.8721      2.00000
     10      -4.9837      2.00000
     11      -4.7955      2.00000
     12      -3.3988      2.00000
     13      -3.0011      2.00000
     14      -1.8209      0.00000
     15       1.4058      0.00000
     16       2.6069      0.00000
     17       3.0160      0.00000
     18       3.1776      0.00000
     19       4.9811      0.00000
     20       5.4966      0.00000

 k-point    16 :       0.4545   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -23.8786      2.00000
      2     -23.8132      2.00000
      3     -23.8120      2.00000
      4     -23.7750      2.00000
      5     -23.7693      2.00000
      6     -14.7082      2.00000
      7     -14.2616      2.00000
      8      -9.5722      2.00000
      9      -6.9540      2.00000
     10      -4.9766      2.00000
     11      -4.8355      2.00000
     12      -3.4056      2.00000
     13      -3.0180      2.00000
     14      -1.8895      0.00000
     15       1.3877      0.00000
     16       2.6287      0.00000
     17       3.0186      0.00000
     18       3.0496      0.00000
     19       5.3073      0.00000
     20       5.7754      0.00000

 k-point    17 :       0.4848   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8795      2.00000
      2     -23.8131      2.00000
      3     -23.8123      2.00000
      4     -23.7744      2.00000
      5     -23.7688      2.00000
      6     -14.6533      2.00000
      7     -14.2703      2.00000
      8      -9.6185      2.00000
      9      -6.9956      2.00000
     10      -4.9704      2.00000
     11      -4.8557      2.00000
     12      -3.4111      2.00000
     13      -3.0267      2.00000
     14      -1.9234      0.00000
     15       1.3775      0.00000
     16       2.6580      0.00000
     17       2.9654      0.00000
     18       3.0192      0.00000
     19       5.6523      0.00000
     20       6.0185      0.00000

 k-point    18 :       0.0303    0.0303   -0.0000
  band No.  band energies     occupation 
      1     -23.8366      2.00000
      2     -23.8347      2.00000
      3     -23.7986      2.00000
      4     -23.7911      2.00000
      5     -23.7904      2.00000
      6     -16.0784      2.00000
      7     -14.8075      2.00000
      8      -8.3113      2.00000
      9      -3.8017      2.00000
     10      -3.4215      2.00000
     11      -3.2882      2.00000
     12      -2.8772      2.00000
     13      -2.7571      2.00000
     14      -0.9720      0.00000
     15       0.5953      0.00000
     16       1.8012      0.00000
     17       1.9664      0.00000
     18       2.9380      0.00000
     19       3.0342      0.00000
     20       4.0401      0.00000

 k-point    19 :       0.0606    0.0303   -0.0000
  band No.  band energies     occupation 
      1     -23.8378      2.00000
      2     -23.8334      2.00000
      3     -23.7978      2.00000
      4     -23.7920      2.00000
      5     -23.7903      2.00000
      6     -16.0443      2.00000
      7     -14.7838      2.00000
      8      -8.3199      2.00000
      9      -3.7899      2.00000
     10      -3.7012      2.00000
     11      -3.4581      2.00000
     12      -3.0001      2.00000
     13      -2.7520      2.00000
     14      -0.7947      0.00000
     15       0.8117      0.00000
     16       1.7202      0.00000
     17       2.0562      0.00000
     18       3.0241      0.00000
     19       3.0654      0.00000
     20       4.1142      0.00000

 k-point    20 :       0.0909    0.0303   -0.0000
  band No.  band energies     occupation 
      1     -23.8396      2.00000
      2     -23.8316      2.00000
      3     -23.7965      2.00000
      4     -23.7932      2.00000
      5     -23.7902      2.00000
      6     -15.9935      2.00000
      7     -14.7493      2.00000
      8      -8.3358      2.00000
      9      -4.0610      2.00000
     10      -3.7630      2.00000
     11      -3.6498      2.00000
     12      -3.1850      2.00000
     13      -2.7382      2.00000
     14      -0.6217      0.00000
     15       1.0221      0.00000
     16       1.7082      0.00000
     17       2.1807      0.00000
     18       3.1004      0.00000
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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 k-point    24 :       0.2121    0.0303   -0.0000
  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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 k-point    28 :       0.3333    0.0303    0.0000
  band No.  band energies     occupation 
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 k-point    29 :       0.3636    0.0303    0.0000
  band No.  band energies     occupation 
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 k-point    30 :       0.3939    0.0303    0.0000
  band No.  band energies     occupation 
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 k-point    31 :       0.4242    0.0303   -0.0000
  band No.  band energies     occupation 
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 k-point    32 :       0.4545    0.0303    0.0000
  band No.  band energies     occupation 
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 k-point    33 :       0.4848    0.0303   -0.0000
  band No.  band energies     occupation 
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 k-point    34 :       0.0606    0.0606   -0.0000
  band No.  band energies     occupation 
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 k-point    35 :       0.0909    0.0606   -0.0000
  band No.  band energies     occupation 
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 k-point    36 :       0.1212    0.0606   -0.0000
  band No.  band energies     occupation 
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 k-point    37 :       0.1515    0.0606   -0.0000
  band No.  band energies     occupation 
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 k-point    38 :       0.1818    0.0606   -0.0000
  band No.  band energies     occupation 
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 k-point    39 :       0.2121    0.0606   -0.0000
  band No.  band energies     occupation 
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 k-point    40 :       0.2424    0.0606   -0.0000
  band No.  band energies     occupation 
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 k-point    41 :       0.2727    0.0606   -0.0000
  band No.  band energies     occupation 
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 k-point    42 :       0.3030    0.0606   -0.0000
  band No.  band energies     occupation 
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 k-point    43 :       0.3333    0.0606   -0.0000
  band No.  band energies     occupation 
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 k-point    44 :       0.3636    0.0606    0.0000
  band No.  band energies     occupation 
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 k-point    45 :       0.3939    0.0606   -0.0000
  band No.  band energies     occupation 
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 k-point    46 :       0.4242    0.0606   -0.0000
  band No.  band energies     occupation 
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 k-point    47 :       0.4545    0.0606   -0.0000
  band No.  band energies     occupation 
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 k-point    48 :       0.0909    0.0909   -0.0000
  band No.  band energies     occupation 
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 k-point    49 :       0.1212    0.0909    0.0000
  band No.  band energies     occupation 
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 k-point    50 :       0.1515    0.0909   -0.0000
  band No.  band energies     occupation 
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 k-point    51 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
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 k-point    52 :       0.2121    0.0909   -0.0000
  band No.  band energies     occupation 
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 k-point    53 :       0.2424    0.0909   -0.0000
  band No.  band energies     occupation 
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 k-point    54 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
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 k-point    55 :       0.3030    0.0909   -0.0000
  band No.  band energies     occupation 
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 k-point    56 :       0.3333    0.0909   -0.0000
  band No.  band energies     occupation 
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 k-point    57 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
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 k-point    58 :       0.3939    0.0909   -0.0000
  band No.  band energies     occupation 
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 k-point    59 :       0.4242    0.0909   -0.0000
  band No.  band energies     occupation 
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 k-point    60 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
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 k-point    61 :       0.1212    0.1212   -0.0000
  band No.  band energies     occupation 
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 k-point    62 :       0.1515    0.1212   -0.0000
  band No.  band energies     occupation 
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 k-point    63 :       0.1818    0.1212   -0.0000
  band No.  band energies     occupation 
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 k-point    64 :       0.2121    0.1212   -0.0000
  band No.  band energies     occupation 
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 k-point    65 :       0.2424    0.1212   -0.0000
  band No.  band energies     occupation 
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 k-point    66 :       0.2727    0.1212   -0.0000
  band No.  band energies     occupation 
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 k-point    67 :       0.3030    0.1212   -0.0000
  band No.  band energies     occupation 
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 k-point    68 :       0.3333    0.1212   -0.0000
  band No.  band energies     occupation 
      1     -23.8694      2.00000
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 k-point    69 :       0.3636    0.1212   -0.0000
  band No.  band energies     occupation 
      1     -23.8714      2.00000
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 k-point    70 :       0.3939    0.1212   -0.0000
  band No.  band energies     occupation 
      1     -23.8727      2.00000
      2     -23.8191      2.00000
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 k-point    71 :       0.4242    0.1212   -0.0000
  band No.  band energies     occupation 
      1     -23.8734      2.00000
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     10      -5.3982      2.00000
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 k-point    72 :       0.1515    0.1515   -0.0000
  band No.  band energies     occupation 
      1     -23.8535      2.00000
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     11      -3.9943      2.00000
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     18       3.7627      0.00000
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 k-point    73 :       0.1818    0.1515   -0.0000
  band No.  band energies     occupation 
      1     -23.8560      2.00000
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     10      -5.4015      2.00000
     11      -4.1447      2.00000
     12      -3.5938      2.00000
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     14      -0.5746      0.00000
     15       1.9567      0.00000
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     17       2.8699      0.00000
     18       3.8727      0.00000
     19       4.1274      0.00000
     20       4.5655      0.00000

 k-point    74 :       0.2121    0.1515   -0.0000
  band No.  band energies     occupation 
      1     -23.8587      2.00000
      2     -23.8222      2.00000
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     19       4.2791      0.00000
     20       4.6605      0.00000

 k-point    75 :       0.2424    0.1515   -0.0000
  band No.  band energies     occupation 
      1     -23.8613      2.00000
      2     -23.8219      2.00000
      3     -23.8038      2.00000
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     10      -5.5054      2.00000
     11      -4.5295      2.00000
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     17       3.0347      0.00000
     18       3.9512      0.00000
     19       4.4160      0.00000
     20       4.8240      0.00000

 k-point    76 :       0.2727    0.1515    0.0000
  band No.  band energies     occupation 
      1     -23.8638      2.00000
      2     -23.8219      2.00000
      3     -23.8047      2.00000
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     11      -4.7146      2.00000
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     17       3.0892      0.00000
     18       3.8960      0.00000
     19       4.5856      0.00000
     20       5.0479      0.00000

 k-point    77 :       0.3030    0.1515   -0.0000
  band No.  band energies     occupation 
      1     -23.8660      2.00000
      2     -23.8219      2.00000
      3     -23.8054      2.00000
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     11      -4.8739      2.00000
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     17       3.0955      0.00000
     18       3.8081      0.00000
     19       4.8043      0.00000
     20       5.3031      0.00000

 k-point    78 :       0.3333    0.1515   -0.0000
  band No.  band energies     occupation 
      1     -23.8679      2.00000
      2     -23.8220      2.00000
      3     -23.8061      2.00000
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     10      -5.5679      2.00000
     11      -4.9991      2.00000
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     13      -3.2152      2.00000
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     17       3.0612      0.00000
     18       3.7133      0.00000
     19       5.0661      0.00000
     20       5.5737      0.00000

 k-point    79 :       0.3636    0.1515   -0.0000
  band No.  band energies     occupation 
      1     -23.8692      2.00000
      2     -23.8220      2.00000
      3     -23.8066      2.00000
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     10      -5.5833      2.00000
     11      -5.0863      2.00000
     12      -3.6121      2.00000
     13      -3.2729      2.00000
     14      -1.1902      0.00000
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     17       3.0034      0.00000
     18       3.6309      0.00000
     19       5.3612      0.00000
     20       5.8477      0.00000

 k-point    80 :       0.3939    0.1515    0.0000
  band No.  band energies     occupation 
      1     -23.8701      2.00000
      2     -23.8221      2.00000
      3     -23.8069      2.00000
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     10      -5.5955      2.00000
     11      -5.1364      2.00000
     12      -3.5480      2.00000
     13      -3.3384      2.00000
     14      -1.2370      0.00000
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     17       2.9448      0.00000
     18       3.5756      0.00000
     19       5.6776      0.00000
     20       6.0966      0.00000

 k-point    81 :       0.4242    0.1515   -0.0000
  band No.  band energies     occupation 
      1     -23.8704      2.00000
      2     -23.8222      2.00000
      3     -23.8070      2.00000
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     10      -5.6003      2.00000
     11      -5.1525      2.00000
     12      -3.5084      2.00000
     13      -3.3785      2.00000
     14      -1.2528      0.00000
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     17       2.9181      0.00000
     18       3.5562      0.00000
     19       5.9726      0.00000
     20       6.0187      0.00000

 k-point    82 :       0.1818    0.1818   -0.0000
  band No.  band energies     occupation 
      1     -23.8579      2.00000
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     10      -5.5420      2.00000
     11      -4.2873      2.00000
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     17       2.9460      0.00000
     18       4.0005      0.00000
     19       4.2773      0.00000
     20       4.7214      0.00000

 k-point    83 :       0.2121    0.1818   -0.0000
  band No.  band energies     occupation 
      1     -23.8597      2.00000
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     10      -5.6235      2.00000
     11      -4.4667      2.00000
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     17       3.0444      0.00000
     18       4.1024      0.00000
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 k-point    84 :       0.2424    0.1818    0.0000
  band No.  band energies     occupation 
      1     -23.8615      2.00000
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     10      -5.6744      2.00000
     11      -4.6601      2.00000
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     17       3.1416      0.00000
     18       4.1281      0.00000
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 k-point    85 :       0.2727    0.1818    0.0000
  band No.  band energies     occupation 
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     11      -4.8445      2.00000
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     14      -0.8501      0.00000
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     17       3.2011      0.00000
     18       4.0775      0.00000
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 k-point    86 :       0.3030    0.1818   -0.0000
  band No.  band energies     occupation 
      1     -23.8645      2.00000
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     10      -5.7374      2.00000
     11      -5.0044      2.00000
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     14      -0.9436      0.00000
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     17       3.2094      0.00000
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 k-point    87 :       0.3333    0.1818    0.0000
  band No.  band energies     occupation 
      1     -23.8656      2.00000
      2     -23.8252      2.00000
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     14      -1.0233      0.00000
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     17       3.1794      0.00000
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 k-point    88 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1     -23.8664      2.00000
      2     -23.8256      2.00000
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     10      -5.7769      2.00000
     11      -5.2148      2.00000
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     14      -1.0806      0.00000
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     17       3.1366      0.00000
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 k-point    89 :       0.3939    0.1818    0.0000
  band No.  band energies     occupation 
      1     -23.8668      2.00000
      2     -23.8257      2.00000
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     10      -5.7867      2.00000
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     14      -1.1104      0.00000
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     17       3.1068      0.00000
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     19       5.8967      0.00000
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 k-point    90 :       0.2121    0.2121   -0.0000
  band No.  band energies     occupation 
      1     -23.8606      2.00000
      2     -23.8245      2.00000
      3     -23.8025      2.00000
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     10      -5.7360      2.00000
     11      -4.6362      2.00000
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     13      -3.1461      2.00000
     14      -0.7014      0.00000
     15       1.9981      0.00000
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     17       3.1567      0.00000
     18       4.2806      0.00000
     19       4.5452      0.00000
     20       4.9450      0.00000

 k-point    91 :       0.2424    0.2121   -0.0000
  band No.  band energies     occupation 
      1     -23.8614      2.00000
      2     -23.8257      2.00000
      3     -23.8024      2.00000
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      6     -14.8972      2.00000
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      8      -9.2946      2.00000
      9      -6.3750      2.00000
     10      -5.8136      2.00000
     11      -4.8237      2.00000
     12      -3.8913      2.00000
     13      -3.1584      2.00000
     14      -0.7588      0.00000
     15       2.0201      0.00000
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     17       3.2665      0.00000
     18       4.3741      0.00000
     19       4.6926      0.00000
     20       5.0642      0.00000

 k-point    92 :       0.2727    0.2121   -0.0000
  band No.  band energies     occupation 
      1     -23.8619      2.00000
      2     -23.8270      2.00000
      3     -23.8023      2.00000
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      6     -14.7767      2.00000
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      8      -9.4152      2.00000
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     10      -5.8678      2.00000
     11      -5.0067      2.00000
     12      -3.8686      2.00000
     13      -3.1876      2.00000
     14      -0.8301      0.00000
     15       2.0723      0.00000
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     17       3.3399      0.00000
     18       4.3388      0.00000
     19       4.9329      0.00000
     20       5.3023      0.00000

 k-point    93 :       0.3030    0.2121   -0.0000
  band No.  band energies     occupation 
      1     -23.8624      2.00000
      2     -23.8281      2.00000
      3     -23.8022      2.00000
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      6     -14.6645      2.00000
      7     -14.2011      2.00000
      8      -9.5204      2.00000
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     10      -5.9060      2.00000
     11      -5.1674      2.00000
     12      -3.8159      2.00000
     13      -3.2341      2.00000
     14      -0.9020      0.00000
     15       2.1511      0.00000
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     17       3.3655      0.00000
     18       4.2758      0.00000
     19       5.2074      0.00000
     20       5.5912      0.00000

 k-point    94 :       0.3333    0.2121   -0.0000
  band No.  band energies     occupation 
      1     -23.8627      2.00000
      2     -23.8290      2.00000
      3     -23.8023      2.00000
      4     -23.7846      2.00000
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      6     -14.5675      2.00000
      7     -14.2070      2.00000
      8      -9.6024      2.00000
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     10      -5.9317      2.00000
     11      -5.2927      2.00000
     12      -3.7457      2.00000
     13      -3.2944      2.00000
     14      -0.9621      0.00000
     15       2.2491      0.00000
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     17       3.3581      0.00000
     18       4.2210      0.00000
     19       5.5004      0.00000
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 k-point    95 :       0.3636    0.2121    0.0000
  band No.  band energies     occupation 
      1     -23.8629      2.00000
      2     -23.8295      2.00000
      3     -23.8023      2.00000
      4     -23.7835      2.00000
      5     -23.7701      2.00000
      6     -14.4963      2.00000
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      8      -9.6545      2.00000
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     10      -5.9466      2.00000
     11      -5.3725      2.00000
     12      -3.6754      2.00000
     13      -3.3567      2.00000
     14      -1.0016      0.00000
     15       2.3543      0.00000
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     17       3.3418      0.00000
     18       4.1851      0.00000
     19       5.8017      0.00000
     20       6.0305      0.00000

 k-point    96 :       0.3939    0.2121   -0.0000
  band No.  band energies     occupation 
      1     -23.8629      2.00000
      2     -23.8297      2.00000
      3     -23.8023      2.00000
      4     -23.7831      2.00000
      5     -23.7703      2.00000
      6     -14.4684      2.00000
      7     -14.2293      2.00000
      8      -9.6725      2.00000
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     10      -5.9514      2.00000
     11      -5.3999      2.00000
     12      -3.6406      2.00000
     13      -3.3884      2.00000
     14      -1.0154      0.00000
     15       2.4256      0.00000
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     17       3.3343      0.00000
     18       4.1727      0.00000
     19       6.0641      0.00000
     20       6.0654      0.00000

 k-point    97 :       0.2424    0.2424   -0.0000
  band No.  band energies     occupation 
      1     -23.8610      2.00000
      2     -23.8279      2.00000
      3     -23.8015      2.00000
      4     -23.7883      2.00000
      5     -23.7700      2.00000
      6     -14.7797      2.00000
      7     -14.2065      2.00000
      8      -9.4077      2.00000
      9      -6.4348      2.00000
     10      -5.9214      2.00000
     11      -5.0072      2.00000
     12      -3.8976      2.00000
     13      -3.1833      2.00000
     14      -0.7903      0.00000
     15       2.0461      0.00000
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     17       3.3938      0.00000
     18       4.6650      0.00000
     19       4.7359      0.00000
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 k-point    98 :       0.2727    0.2424    0.0000
  band No.  band energies     occupation 
      1     -23.8604      2.00000
      2     -23.8299      2.00000
      3     -23.8008      2.00000
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      6     -14.6677      2.00000
      7     -14.1960      2.00000
      8      -9.5097      2.00000
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     10      -5.9989      2.00000
     11      -5.1898      2.00000
     12      -3.8610      2.00000
     13      -3.2242      2.00000
     14      -0.8382      0.00000
     15       2.1059      0.00000
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     17       3.4896      0.00000
     18       4.6634      0.00000
     19       5.0379      0.00000
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 k-point    99 :       0.3030    0.2424   -0.0000
  band No.  band energies     occupation 
      1     -23.8598      2.00000
      2     -23.8317      2.00000
      3     -23.8002      2.00000
      4     -23.7868      2.00000
      5     -23.7700      2.00000
      6     -14.5663      2.00000
      7     -14.1983      2.00000
      8      -9.5941      2.00000
      9      -6.5102      2.00000
     10      -6.0483      2.00000
     11      -5.3519      2.00000
     12      -3.7970      2.00000
     13      -3.2799      2.00000
     14      -0.8889      0.00000
     15       2.1930      0.00000
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     17       3.5394      0.00000
     18       4.6121      0.00000
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 k-point   100 :       0.3333    0.2424   -0.0000
  band No.  band energies     occupation 
      1     -23.8592      2.00000
      2     -23.8331      2.00000
      3     -23.7999      2.00000
      4     -23.7859      2.00000
      5     -23.7703      2.00000
      6     -14.4830      2.00000
      7     -14.2119      2.00000
      8      -9.6545      2.00000
      9      -6.5270      2.00000
     10      -6.0738      2.00000
     11      -5.4760      2.00000
     12      -3.7220      2.00000
     13      -3.3442      2.00000
     14      -0.9302      0.00000
     15       2.2953      0.00000
     16       2.6715      0.00000
     17       3.5552      0.00000
     18       4.5733      0.00000
     19       5.6940      0.00000
     20       5.8628      0.00000

 k-point   101 :       0.3636    0.2424   -0.0000
  band No.  band energies     occupation 
      1     -23.8589      2.00000
      2     -23.8338      2.00000
      3     -23.7997      2.00000
      4     -23.7854      2.00000
      5     -23.7706      2.00000
      6     -14.4309      2.00000
      7     -14.2278      2.00000
      8      -9.6861      2.00000
      9      -6.5341      2.00000
     10      -6.0827      2.00000
     11      -5.5446      2.00000
     12      -3.6616      2.00000
     13      -3.3979      2.00000
     14      -0.9530      0.00000
     15       2.3879      0.00000
     16       2.5949      0.00000
     17       3.5568      0.00000
     18       4.5530      0.00000
     19       5.9654      0.00000
     20       5.9888      0.00000

 k-point   102 :       0.2727    0.2727   -0.0000
  band No.  band energies     occupation 
      1     -23.8586      2.00000
      2     -23.8328      2.00000
      3     -23.7993      2.00000
      4     -23.7877      2.00000
      5     -23.7700      2.00000
      6     -14.5660      2.00000
      7     -14.1952      2.00000
      8      -9.5910      2.00000
      9      -6.4683      2.00000
     10      -6.0972      2.00000
     11      -5.3742      2.00000
     12      -3.8141      2.00000
     13      -3.2747      2.00000
     14      -0.8642      0.00000
     15       2.1728      0.00000
     16       2.7694      0.00000
     17       3.6104      0.00000
     18       4.9413      0.00000
     19       5.1393      0.00000
     20       5.5090      0.00000

 k-point   103 :       0.3030    0.2727   -0.0000
  band No.  band energies     occupation 
      1     -23.8568      2.00000
      2     -23.8355      2.00000
      3     -23.7981      2.00000
      4     -23.7877      2.00000
      5     -23.7704      2.00000
      6     -14.4768      2.00000
      7     -14.2066      2.00000
      8      -9.6539      2.00000
      9      -6.4475      2.00000
     10      -6.1576      2.00000
     11      -5.5394      2.00000
     12      -3.7447      2.00000
     13      -3.3368      2.00000
     14      -0.8952      0.00000
     15       2.2638      0.00000
     16       2.7130      0.00000
     17       3.6830      0.00000
     18       4.9628      0.00000
     19       5.4807      0.00000
     20       5.7248      0.00000

 k-point   104 :       0.3333    0.2727   -0.0000
  band No.  band energies     occupation 
      1     -23.8553      2.00000
      2     -23.8375      2.00000
      3     -23.7973      2.00000
      4     -23.7876      2.00000
      5     -23.7708      2.00000
      6     -14.4077      2.00000
      7     -14.2269      2.00000
      8      -9.6938      2.00000
      9      -6.4307      2.00000
     10      -6.1794      2.00000
     11      -5.6612      2.00000
     12      -3.6715      2.00000
     13      -3.4018      2.00000
     14      -0.9191      0.00000
     15       2.3619      0.00000
     16       2.6382      0.00000
     17       3.7153      0.00000
     18       4.9488      0.00000
     19       5.8069      0.00000
     20       5.9179      0.00000

 k-point   105 :       0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1     -23.8547      2.00000
      2     -23.8382      2.00000
      3     -23.7970      2.00000
      4     -23.7875      2.00000
      5     -23.7710      2.00000
      6     -14.3779      2.00000
      7     -14.2400      2.00000
      8      -9.7075      2.00000
      9      -6.4252      2.00000
     10      -6.1807      2.00000
     11      -5.7083      2.00000
     12      -3.6328      2.00000
     13      -3.4372      2.00000
     14      -0.9280      0.00000
     15       2.4197      0.00000
     16       2.5888      0.00000
     17       3.7236      0.00000
     18       4.9429      0.00000
     19       5.9577      0.00000
     20       5.9976      0.00000

 k-point   106 :       0.3030    0.3030   -0.0000
  band No.  band energies     occupation 
      1     -23.8536      2.00000
      2     -23.8391      2.00000
      3     -23.7960      2.00000
      4     -23.7887      2.00000
      5     -23.7709      2.00000
      6     -14.3998      2.00000
      7     -14.2265      2.00000
      8      -9.6963      2.00000
      9      -6.3734      2.00000
     10      -6.2273      2.00000
     11      -5.7083      2.00000
     12      -3.6744      2.00000
     13      -3.4027      2.00000
     14      -0.9085      0.00000
     15       2.3529      0.00000
     16       2.6538      0.00000
     17       3.7725      0.00000
     18       5.2029      0.00000
     19       5.6385      0.00000
     20       5.8963      0.00000

 k-point   107 :       0.3333    0.3030   -0.0000
  band No.  band energies     occupation 
      1     -23.8510      2.00000
      2     -23.8420      2.00000
      3     -23.7946      2.00000
      4     -23.7896      2.00000
      5     -23.7712      2.00000
      6     -14.3436      2.00000
      7     -14.2533      2.00000
      8      -9.7183      2.00000
      9      -6.3264      2.00000
     10      -6.2443      2.00000
     11      -5.8231      2.00000
     12      -3.6064      2.00000
     13      -3.4663      2.00000
     14      -0.9182      0.00000
     15       2.4393      0.00000
     16       2.5845      0.00000
     17       3.8117      0.00000
     18       5.2711      0.00000
     19       5.8823      0.00000
     20       5.9977      0.00000

 k-point   108 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -23.8466      2.00000
      2     -23.8466      2.00000
      3     -23.7920      2.00000
      4     -23.7920      2.00000
      5     -23.7713      2.00000
      6     -14.2920      2.00000
      7     -14.2920      2.00000
      8      -9.7266      2.00000
      9      -6.2674      2.00000
     10      -6.2674      2.00000
     11      -5.9008      2.00000
     12      -3.5358      2.00000
     13      -3.5358      2.00000
     14      -0.9189      0.00000
     15       2.5163      0.00000
     16       2.5163      0.00000
     17       3.8427      0.00000
     18       5.4026      0.00000
     19       5.9976      0.00000
     20       6.0125      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
-23.824   0.000   0.000   0.009   0.000   6.906  -0.000  -0.000
  0.000 -23.810   0.000   0.000   0.009  -0.000   6.900  -0.000
  0.000   0.000 -23.819  -0.000  -0.000  -0.000  -0.000   6.903
  0.009   0.000  -0.000 -23.810   0.000  -0.004  -0.000   0.000
  0.000   0.009  -0.000   0.000 -23.824  -0.000  -0.004   0.000
  6.906  -0.000  -0.000  -0.004  -0.000   2.696   0.000  -0.000
 -0.000   6.900  -0.000  -0.000  -0.004   0.000   2.698  -0.000
 -0.000  -0.000   6.903   0.000   0.000  -0.000  -0.000   2.698
 -0.004  -0.000   0.000   6.900  -0.000   0.000  -0.000   0.000
 -0.000  -0.004   0.000  -0.000   6.906  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.002
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998   0.000   0.000   0.000   0.000   0.003   0.000   0.000   0.004   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.998   0.000  -0.000   0.000   0.000   0.005   0.000  -0.000   0.004   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.998   0.000   0.000   0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   1.998  -0.000   0.004  -0.000   0.000   0.005  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   1.998   0.000   0.004   0.000  -0.000   0.003  -0.000   0.000   0.000   0.000   0.000   0.000
  0.003   0.000   0.000   0.004   0.000   0.046   0.000   0.000   0.043   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.005   0.000  -0.000   0.004   0.000   0.082   0.000  -0.000   0.043   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.020   0.000   0.000  -0.002  -0.000   0.000   0.000   0.000   0.000
  0.004  -0.000   0.000   0.005  -0.000   0.043  -0.000   0.000   0.082  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.004   0.000  -0.000   0.003   0.000   0.043   0.000  -0.000   0.046  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.002  -0.000  -0.000   1.680   0.056   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.056   0.005   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   2.378  -0.000  -0.000  -0.619
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   2.356   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   2.378   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.619   0.000   0.000   0.174
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.609  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.619  -0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.059   0.993  10.088  12.140
    2        1.483   2.300   0.024   3.807
    3        1.483   2.300   0.024   3.807
--------------------------------------------------
tot          4.025   5.594  10.136  19.755
 
    CHARGE:  cpu time    0.1799: real time    0.1801
    FORLOC:  cpu time    0.0028: real time    0.0028
    FORNL :  cpu time    0.4672: real time    0.4674
    STRESS:  cpu time    1.9045: real time    1.9053
    FORCOR:  cpu time    0.0587: real time    0.0587
    FORHAR:  cpu time    0.0123: real time    0.0123
    MIXING:  cpu time    0.0026: real time    0.0026
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 11
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7220
 VDW_SR       =    1.2170
 rs18     =    1.0000
 alpha6   =   14.0000
 alpha8   =   16.0000
 k1-k3    =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.40651

 E6    (eV) :    -0.1374
 E8    (eV) :    -0.2691
 % E8        : 66.19
    FORVDW:  cpu time    0.0101: real time    0.0101

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    21.69146    21.69146    21.69146
  Ewald    3916.44299  3916.44299 -5134.55292    -0.00000     0.00000    -0.00000
  Hartree  4449.62184  4449.62184 -4073.49601     0.00000    -0.00000     0.00000
  E(xc)    -115.15234  -115.15235  -115.42496    -0.00000     0.00000    -0.00000
  Local   -8825.59740 -8825.59741  8744.01850    -0.00001    -0.00000     0.00000
  n-local   146.72531   148.77157   148.29708    -2.61722     0.38683     1.75839
  augment   173.62803   173.62803   173.52214     0.00000    -0.00000     0.00000
  Kinetic   228.09668   235.88080   235.99102    -6.04148    -0.36525     3.20328
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.34668    -0.34668    -0.05063     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.02507     0.02507    -0.00432    -0.00000     0.00000    -0.00000
  in kB       0.17075     0.17075    -0.02941    -0.00000     0.00000    -0.00000
  external pressure =        0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      235.21
      direct lattice vectors                 reciprocal lattice vectors
     3.846405269  0.000000000  0.000000000     0.259983005  0.150101258 -0.000000000
    -1.923202634  3.331084676 -0.000000000    -0.000000000  0.300202516  0.000000000
     0.000000000 -0.000000000 18.357297804    -0.000000000  0.000000000  0.054474248

  length of vectors
     3.846405269  3.846405269 18.357297804     0.300202516  0.300202516  0.054474248


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.153E-15 0.294E-13 0.290E-11   0.523E-14 -.183E-13 0.000E+00   -.587E-24 0.124E-24 0.000E+00   0.350E-13 0.522E-13 -.961E-12
   -.773E-06 0.423E-06 -.578E+03   -.121E-06 0.712E-07 0.581E+03   -.837E-16 0.528E-17 -.233E+01   0.504E-12 -.304E-12 -.712E-05
   0.773E-06 -.423E-06 0.578E+03   0.121E-06 -.712E-07 -.581E+03   0.837E-16 -.528E-17 0.233E+01   -.510E-12 0.300E-12 0.712E-05
 -----------------------------------------------------------------------------------------------
   0.721E-12 0.737E-12 0.265E-11   0.903E-14 -.132E-13 0.000E+00   -.591E-24 0.127E-24 0.444E-15   0.292E-13 0.484E-13 -.151E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000     -0.00000      9.17865         0.000000     -0.000000     -0.000000
      1.92320      1.11036     10.78034         0.000000     -0.000000      0.003906
     -0.00000      2.22072      7.57695        -0.000000      0.000000     -0.003906
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -12.26813798 eV

  energy  without entropy=      -12.26813798  energy(sigma->0) =      -12.26813798
 


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


    POTLOK:  cpu time    0.1350: real time    0.1351


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


     LOOP+:  cpu time   83.5842: real time   83.6414
 vacuum level on the upper side and lower side of the slab         3.306         3.306
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.059   0.993  10.088  12.140
    2        1.483   2.300   0.024   3.807
    3        1.483   2.300   0.024   3.807
--------------------------------------------------
tot          4.025   5.594  10.136  19.755
 

 total amount of memory used by VASP MPI-rank0   174051. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      99686. kBytes
   fftplans  :       6318. kBytes
   grid      :      10092. kBytes
   one-center:         31. kBytes
   wavefun   :      27924. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       86.989
                            User time (sec):       80.529
                          System time (sec):        6.460
                         Elapsed time (sec):       87.188
  
                   Maximum memory used (kb):      222144.
                   Average memory used (kb):           0.
  
                          Minor page faults:       966755
                          Major page faults:            0
                 Voluntary context switches:          683
