 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.09.22  23:31:12
 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: snse2 frozen isolated layer in common ce
  positions in direct lattice
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.504-   2 2.74   2 2.74   2 2.74   3 2.91   3 2.91   3 2.91
   2  0.667  0.333  0.542-   1 2.74   1 2.74   1 2.74
   3  0.333  0.667  0.458-   1 2.91   1 2.91   1 2.91
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     3.9501156202
 C/A-ratio  =     9.9749454402
  
  Lattice vectors:
  
 A1 = (   3.9501156207,   0.0000000002,   0.0000000000)
 A2 = (  -1.9750578097,   3.4209004743,   0.0000000000)
 A3 = (  -0.0000000000,   0.0000000000,  39.4021877938)


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  6 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry C_3v.


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  6 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry C_3v.


 Subroutine INISYM returns: Found  6 space group operations
 (whereof  6 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Common-cell vacuum-reference mesh       

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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   120.000000     0.000000    -0.000000    -1.000000     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   180.000000    -1.000000     0.000000    -0.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000    -0.500000     0.866025    -0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.500000     0.866025    -0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     48 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.047619 -0.000000 -0.000000      6.000000
  0.095238 -0.000000 -0.000000      6.000000
  0.142857  0.000000  0.000000      6.000000
  0.190476 -0.000000 -0.000000      6.000000
  0.238095  0.000000  0.000000      6.000000
  0.285714  0.000000 -0.000000      6.000000
  0.333333 -0.000000 -0.000000      6.000000
  0.380952 -0.000000 -0.000000      6.000000
  0.428571 -0.000000 -0.000000      6.000000
  0.476190  0.000000  0.000000      6.000000
  0.047619  0.047619  0.000000      6.000000
  0.095238  0.047619 -0.000000     12.000000
  0.142857  0.047619 -0.000000     12.000000
  0.190476  0.047619  0.000000     12.000000
  0.238095  0.047619  0.000000     12.000000
  0.285714  0.047619 -0.000000     12.000000
  0.333333  0.047619 -0.000000     12.000000
  0.380952  0.047619 -0.000000     12.000000
  0.428571  0.047619 -0.000000     12.000000
  0.476190  0.047619  0.000000      6.000000
  0.095238  0.095238  0.000000      6.000000
  0.142857  0.095238  0.000000     12.000000
  0.190476  0.095238  0.000000     12.000000
  0.238095  0.095238  0.000000     12.000000
  0.285714  0.095238 -0.000000     12.000000
  0.333333  0.095238  0.000000     12.000000
  0.380952  0.095238  0.000000     12.000000
  0.428571  0.095238 -0.000000     12.000000
  0.142857  0.142857  0.000000      6.000000
  0.190476  0.142857  0.000000     12.000000
  0.238095  0.142857 -0.000000     12.000000
  0.285714  0.142857  0.000000     12.000000
  0.333333  0.142857  0.000000     12.000000
  0.380952  0.142857 -0.000000     12.000000
  0.428571  0.142857 -0.000000      6.000000
  0.190476  0.190476  0.000000      6.000000
  0.238095  0.190476  0.000000     12.000000
  0.285714  0.190476 -0.000000     12.000000
  0.333333  0.190476 -0.000000     12.000000
  0.380952  0.190476 -0.000000     12.000000
  0.238095  0.238095 -0.000000      6.000000
  0.285714  0.238095 -0.000000     12.000000
  0.333333  0.238095  0.000000     12.000000
  0.380952  0.238095  0.000000      6.000000
  0.285714  0.285714  0.000000      6.000000
  0.333333  0.285714 -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
  0.012055  0.006960 -0.000000      6.000000
  0.024110  0.013920 -0.000000      6.000000
  0.036165  0.020880 -0.000000      6.000000
  0.048220  0.027840 -0.000000      6.000000
  0.060276  0.034800 -0.000000      6.000000
  0.072331  0.041760 -0.000000      6.000000
  0.084386  0.048720 -0.000000      6.000000
  0.096441  0.055680 -0.000000      6.000000
  0.108496  0.062640 -0.000000      6.000000
  0.120551  0.069600 -0.000000      6.000000
  0.012055  0.020880 -0.000000      6.000000
  0.024110  0.027840 -0.000000     12.000000
  0.036165  0.034800 -0.000000     12.000000
  0.048220  0.041760 -0.000000     12.000000
  0.060276  0.048720 -0.000000     12.000000
  0.072331  0.055680 -0.000000     12.000000
  0.084386  0.062640 -0.000000     12.000000
  0.096441  0.069600 -0.000000     12.000000
  0.108496  0.076560 -0.000000     12.000000
  0.120551  0.083520 -0.000000      6.000000
  0.024110  0.041760 -0.000000      6.000000
  0.036165  0.048720 -0.000000     12.000000
  0.048220  0.055680 -0.000000     12.000000
  0.060276  0.062640 -0.000000     12.000000
  0.072331  0.069600 -0.000000     12.000000
  0.084386  0.076560 -0.000000     12.000000
  0.096441  0.083520 -0.000000     12.000000
  0.108496  0.090480 -0.000000     12.000000
  0.036165  0.062640 -0.000000      6.000000
  0.048220  0.069600 -0.000000     12.000000
  0.060276  0.076560 -0.000000     12.000000
  0.072331  0.083520 -0.000000     12.000000
  0.084386  0.090480 -0.000000     12.000000
  0.096441  0.097440 -0.000000     12.000000
  0.108496  0.104400 -0.000000      6.000000
  0.048220  0.083520 -0.000000      6.000000
  0.060276  0.090480 -0.000000     12.000000
  0.072331  0.097440 -0.000000     12.000000
  0.084386  0.104400 -0.000000     12.000000
  0.096441  0.111360 -0.000000     12.000000
  0.060276  0.104400 -0.000000      6.000000
  0.072331  0.111360 -0.000000     12.000000
  0.084386  0.118320 -0.000000     12.000000
  0.096441  0.125280 -0.000000      6.000000
  0.072331  0.125280 -0.000000      6.000000
  0.084386  0.132240 -0.000000     12.000000
  0.084386  0.146160 -0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     48   k-points in BZ     NKDIM =     48   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 = 264600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  22390
   dimension x,y,z NGX =    30 NGY =   30 NGZ =  294
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=  588
   support grid    NGXF=    60 NGYF=   60 NGZF=  588
   ions per type =               1   2
   NGX,Y,Z   is equivalent  to a cutoff of  12.63, 12.63, 12.40 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.25, 25.25, 24.81 a.u.

 SYSTEM =  isolated frozen layer vacuum reference  
 POSCAR =  snse2 frozen isolated layer in common ce

 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.   7.34  7.34 73.26*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=  -0.357E-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.               =     177.48      1197.69
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.598378  1.130771  4.871654  0.358056
  Thomas-Fermi vector in A             =   1.649460
 
 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 :      532.44
      direct lattice vectors                 reciprocal lattice vectors
     3.950115621  0.000000000  0.000000000     0.253157147  0.146160347 -0.000000000
    -1.975057810  3.420900474  0.000000000    -0.000000000  0.292320694 -0.000000000
    -0.000000000  0.000000000 39.402187794     0.000000000  0.000000000  0.025379301

  length of vectors
     3.950115621  3.950115619 39.402187794     0.292320694  0.292320694  0.025379301


 
 k-points in units of 2pi/SCALE and weight: Common-cell vacuum-reference mesh       
   0.00000000  0.00000000  0.00000000       0.002
   0.01205510  0.00696002 -0.00000000       0.014
   0.02411020  0.01392003 -0.00000000       0.014
   0.03616531  0.02088005 -0.00000000       0.014
   0.04822041  0.02784007 -0.00000000       0.014
   0.06027551  0.03480008 -0.00000000       0.014
   0.07233061  0.04176010 -0.00000000       0.014
   0.08438572  0.04872012 -0.00000000       0.014
   0.09644082  0.05568013 -0.00000000       0.014
   0.10849592  0.06264015 -0.00000000       0.014
   0.12055102  0.06960017 -0.00000000       0.014
   0.01205510  0.02088005 -0.00000000       0.014
   0.02411020  0.02784007 -0.00000000       0.027
   0.03616531  0.03480008 -0.00000000       0.027
   0.04822041  0.04176010 -0.00000000       0.027
   0.06027551  0.04872012 -0.00000000       0.027
   0.07233061  0.05568013 -0.00000000       0.027
   0.08438572  0.06264015 -0.00000000       0.027
   0.09644082  0.06960017 -0.00000000       0.027
   0.10849592  0.07656018 -0.00000000       0.027
   0.12055102  0.08352020 -0.00000000       0.014
   0.02411020  0.04176010 -0.00000000       0.014
   0.03616531  0.04872012 -0.00000000       0.027
   0.04822041  0.05568013 -0.00000000       0.027
   0.06027551  0.06264015 -0.00000000       0.027
   0.07233061  0.06960017 -0.00000000       0.027
   0.08438572  0.07656018 -0.00000000       0.027
   0.09644082  0.08352020 -0.00000000       0.027
   0.10849592  0.09048021 -0.00000000       0.027
   0.03616531  0.06264015 -0.00000000       0.014
   0.04822041  0.06960017 -0.00000000       0.027
   0.06027551  0.07656018 -0.00000000       0.027
   0.07233061  0.08352020 -0.00000000       0.027
   0.08438572  0.09048021 -0.00000000       0.027
   0.09644082  0.09744023 -0.00000000       0.027
   0.10849592  0.10440025 -0.00000000       0.014
   0.04822041  0.08352020 -0.00000000       0.014
   0.06027551  0.09048021 -0.00000000       0.027
   0.07233061  0.09744023 -0.00000000       0.027
   0.08438572  0.10440025 -0.00000000       0.027
   0.09644082  0.11136026 -0.00000000       0.027
   0.06027551  0.10440025 -0.00000000       0.014
   0.07233061  0.11136026 -0.00000000       0.027
   0.08438572  0.11832028 -0.00000000       0.027
   0.09644082  0.12528030 -0.00000000       0.014
   0.07233061  0.12528030 -0.00000000       0.014
   0.08438572  0.13224031 -0.00000000       0.027
   0.08438572  0.14616035 -0.00000000       0.005
 
 k-points in reciprocal lattice and weights: Common-cell vacuum-reference mesh       
   0.00000000  0.00000000  0.00000000       0.002
   0.04761905 -0.00000000 -0.00000000       0.014
   0.09523810 -0.00000000 -0.00000000       0.014
   0.14285714  0.00000000  0.00000000       0.014
   0.19047619 -0.00000000 -0.00000000       0.014
   0.23809524  0.00000000  0.00000000       0.014
   0.28571429  0.00000000 -0.00000000       0.014
   0.33333333 -0.00000000 -0.00000000       0.014
   0.38095238 -0.00000000 -0.00000000       0.014
   0.42857143 -0.00000000 -0.00000000       0.014
   0.47619048  0.00000000  0.00000000       0.014
   0.04761905  0.04761905  0.00000000       0.014
   0.09523810  0.04761905 -0.00000000       0.027
   0.14285714  0.04761905 -0.00000000       0.027
   0.19047619  0.04761905  0.00000000       0.027
   0.23809524  0.04761905  0.00000000       0.027
   0.28571429  0.04761905 -0.00000000       0.027
   0.33333333  0.04761905 -0.00000000       0.027
   0.38095238  0.04761905 -0.00000000       0.027
   0.42857143  0.04761905 -0.00000000       0.027
   0.47619048  0.04761905  0.00000000       0.014
   0.09523810  0.09523810  0.00000000       0.014
   0.14285714  0.09523810  0.00000000       0.027
   0.19047619  0.09523810  0.00000000       0.027
   0.23809524  0.09523810  0.00000000       0.027
   0.28571429  0.09523810 -0.00000000       0.027
   0.33333333  0.09523810  0.00000000       0.027
   0.38095238  0.09523810  0.00000000       0.027
   0.42857143  0.09523810 -0.00000000       0.027
   0.14285714  0.14285714  0.00000000       0.014
   0.19047619  0.14285714  0.00000000       0.027
   0.23809524  0.14285714 -0.00000000       0.027
   0.28571429  0.14285714  0.00000000       0.027
   0.33333333  0.14285714  0.00000000       0.027
   0.38095238  0.14285714 -0.00000000       0.027
   0.42857143  0.14285714 -0.00000000       0.014
   0.19047619  0.19047619  0.00000000       0.014
   0.23809524  0.19047619  0.00000000       0.027
   0.28571429  0.19047619 -0.00000000       0.027
   0.33333333  0.19047619 -0.00000000       0.027
   0.38095238  0.19047619 -0.00000000       0.027
   0.23809524  0.23809524 -0.00000000       0.014
   0.28571429  0.23809524 -0.00000000       0.027
   0.33333333  0.23809524  0.00000000       0.027
   0.38095238  0.23809524  0.00000000       0.014
   0.28571429  0.28571429  0.00000000       0.014
   0.33333333  0.28571429 -0.00000000       0.027
   0.33333333  0.33333333 -0.00000000       0.005
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.50363946
   0.66666667  0.33333333  0.54219182
   0.33333333  0.66666667  0.45780818
 
 position of ions in cartesian coordinates  (Angst):
  -0.00000000  0.00000000 19.84449673
   1.97505781  1.14030016 21.36354390
  -0.00000000  2.28060032 18.03864389
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14445
 k-point  2 :   0.0476-0.0000-0.0000  plane waves:   14435
 k-point  3 :   0.0952-0.0000-0.0000  plane waves:   14437
 k-point  4 :   0.1429 0.0000 0.0000  plane waves:   14407
 k-point  5 :   0.1905-0.0000-0.0000  plane waves:   14353
 k-point  6 :   0.2381 0.0000 0.0000  plane waves:   14351
 k-point  7 :   0.2857 0.0000-0.0000  plane waves:   14355
 k-point  8 :   0.3333-0.0000-0.0000  plane waves:   14303
 k-point  9 :   0.3810-0.0000-0.0000  plane waves:   14320
 k-point 10 :   0.4286-0.0000-0.0000  plane waves:   14312
 k-point 11 :   0.4762 0.0000 0.0000  plane waves:   14318
 k-point 12 :   0.0476 0.0476 0.0000  plane waves:   14435
 k-point 13 :   0.0952 0.0476-0.0000  plane waves:   14390
 k-point 14 :   0.1429 0.0476-0.0000  plane waves:   14356
 k-point 15 :   0.1905 0.0476 0.0000  plane waves:   14365
 k-point 16 :   0.2381 0.0476 0.0000  plane waves:   14357
 k-point 17 :   0.2857 0.0476-0.0000  plane waves:   14319
 k-point 18 :   0.3333 0.0476-0.0000  plane waves:   14304
 k-point 19 :   0.3810 0.0476-0.0000  plane waves:   14305
 k-point 20 :   0.4286 0.0476-0.0000  plane waves:   14334
 k-point 21 :   0.4762 0.0476 0.0000  plane waves:   14320
 k-point 22 :   0.0952 0.0952 0.0000  plane waves:   14365
 k-point 23 :   0.1429 0.0952 0.0000  plane waves:   14340
 k-point 24 :   0.1905 0.0952 0.0000  plane waves:   14349
 k-point 25 :   0.2381 0.0952 0.0000  plane waves:   14339
 k-point 26 :   0.2857 0.0952-0.0000  plane waves:   14324
 k-point 27 :   0.3333 0.0952 0.0000  plane waves:   14316
 k-point 28 :   0.3810 0.0952 0.0000  plane waves:   14325
 k-point 29 :   0.4286 0.0952-0.0000  plane waves:   14334
 k-point 30 :   0.1429 0.1429 0.0000  plane waves:   14361
 k-point 31 :   0.1905 0.1429 0.0000  plane waves:   14359
 k-point 32 :   0.2381 0.1429-0.0000  plane waves:   14358
 k-point 33 :   0.2857 0.1429 0.0000  plane waves:   14342
 k-point 34 :   0.3333 0.1429 0.0000  plane waves:   14330
 k-point 35 :   0.3810 0.1429-0.0000  plane waves:   14323
 k-point 36 :   0.4286 0.1429-0.0000  plane waves:   14308
 k-point 37 :   0.1905 0.1905 0.0000  plane waves:   14375
 k-point 38 :   0.2381 0.1905 0.0000  plane waves:   14356
 k-point 39 :   0.2857 0.1905-0.0000  plane waves:   14336
 k-point 40 :   0.3333 0.1905-0.0000  plane waves:   14307
 k-point 41 :   0.3810 0.1905-0.0000  plane waves:   14316
 k-point 42 :   0.2381 0.2381-0.0000  plane waves:   14311
 k-point 43 :   0.2857 0.2381-0.0000  plane waves:   14292
 k-point 44 :   0.3333 0.2381 0.0000  plane waves:   14299
 k-point 45 :   0.3810 0.2381 0.0000  plane waves:   14276
 k-point 46 :   0.2857 0.2857 0.0000  plane waves:   14287
 k-point 47 :   0.3333 0.2857-0.0000  plane waves:   14299
 k-point 48 :   0.3333 0.3333-0.0000  plane waves:   14310

 maximum and minimum number of plane-waves per node :      7231     7125

 maximum number of plane-waves:     14445
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=   73
   IXMIN=   -7   IYMIN=   -7   IZMIN=  -73


 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   192352. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     100100. kBytes
   fftplans  :      13246. kBytes
   grid      :      21143. kBytes
   one-center:         31. kBytes
   wavefun   :      27832. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ =147
  (NGX  = 60   NGY  = 60   NGZ  =588)
  gives a total of  33075 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         3115 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.219
 Maximum number of real-space cells 6x 6x 1
 Maximum number of reciprocal cells 2x 2x11

    FEWALD:  cpu time    0.0013: real time    0.0013


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


    POTLOK:  cpu time    0.1638: real time    0.1639
    SETDIJ:  cpu time    0.1363: real time    0.1364
     EDDAV:  cpu time    5.8609: real time    5.8648
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    6.1616: real time    6.1657

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) : 0.1715199E+03  (-0.9671602E+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]       -37.111521

 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 =         9.58225546
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12268.77320482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.13065076
  PAW double counting   =      1989.48296194    -1999.16640218
  entropy T*S    EENTRO =        -0.00337005
  eigenvalues    EBANDS =      -219.92135730
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       171.51988405 eV

  energy without entropy =      171.52325411  energy(sigma->0) =      171.52156908


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




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


     EDDAV:  cpu time    6.3637: real time    6.3679
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    6.3643: real time    6.3685

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.1607034E+03  (-0.1558764E+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]       -37.111521

 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 =         9.58225546
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12268.77320482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.13065076
  PAW double counting   =      1989.48296194    -1999.16640218
  entropy T*S    EENTRO =        -0.00008302
  eigenvalues    EBANDS =      -380.62804930
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        10.81647909 eV

  energy without entropy =       10.81656210  energy(sigma->0) =       10.81652060


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




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


     EDDAV:  cpu time    6.0931: real time    6.0971
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    6.0935: real time    6.0974

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.2208711E+02  (-0.2199176E+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]       -37.111521

 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 =         9.58225546
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12268.77320482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.13065076
  PAW double counting   =      1989.48296194    -1999.16640218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -402.71524718
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.27063577 eV

  energy without entropy =      -11.27063577  energy(sigma->0) =      -11.27063577


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




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


     EDDAV:  cpu time    6.3599: real time    6.3641
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    6.3604: real time    6.3645

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.6818793E+00  (-0.6805338E+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]       -37.111521

 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 =         9.58225546
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12268.77320482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.13065076
  PAW double counting   =      1989.48296194    -1999.16640218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -403.39712645
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.95251504 eV

  energy without entropy =      -11.95251504  energy(sigma->0) =      -11.95251504


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




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


     EDDAV:  cpu time    6.4986: real time    6.5028
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.2571: real time    0.2572
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    6.7600: real time    6.7643

 eigenvalue-minimisations  :  2716
 total energy-change (2. order) :-0.1234576E-01  (-0.1234492E-01)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1651455 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.000000 electrons x Angstroem
 Tr[quadrupol]       -37.111521

 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) = 0.42627E+00    rms(broyden)= 0.42627E+00
  rms(prec ) = 0.43548E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.58225546
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12268.77320482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.13065076
  PAW double counting   =      1989.48296194    -1999.16640218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -403.40947221
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.96486080 eV

  energy without entropy =      -11.96486080  energy(sigma->0) =      -11.96486080


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




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


    POTLOK:  cpu time    0.1202: real time    0.1203
    SETDIJ:  cpu time    0.0920: real time    0.0921
     EDDAV:  cpu time    6.2235: real time    6.2274
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2775: real time    0.2776
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    6.7182: real time    6.7224

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.3088146E+00  (-0.1244652E+00)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1897921 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.054671 electrons x Angstroem
 Tr[quadrupol]       -37.077096

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000508 eV
 added-field ion interaction          0.037302 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26695E+00    rms(broyden)= 0.26695E+00
  rms(prec ) = 0.26911E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8802
  1.8802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.61904958
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12262.58381255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.24526211
  PAW double counting   =      2152.76586543    -2160.84236975
  entropy T*S    EENTRO =        -0.00000078
  eigenvalues    EBANDS =      -411.04839055
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.65604625 eV

  energy without entropy =      -11.65604546  energy(sigma->0) =      -11.65604585


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




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


    POTLOK:  cpu time    0.1242: real time    0.1243
    SETDIJ:  cpu time    0.0921: real time    0.0921
     EDDAV:  cpu time    5.5465: real time    5.5500
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2581: real time    0.2582
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    6.0253: real time    6.0291

 eigenvalue-minimisations  :  2188
 total energy-change (2. order) : 0.5524850E-02  (-0.4809377E-01)
 number of electron      26.0000010 magnetization 
 augmentation part        5.2023616 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.020967 electrons x Angstroem
 Tr[quadrupol]       -37.156294

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000075 eV
 added-field ion interaction          0.014306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99479E-01    rms(broyden)= 0.99479E-01
  rms(prec ) = 0.10307E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5668
  0.8306  2.3030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.59648645
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12263.65835472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.35282744
  PAW double counting   =      2365.89425864    -2374.07940092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -409.94468855
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.65052140 eV

  energy without entropy =      -11.65052140  energy(sigma->0) =      -11.65052140


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




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


    POTLOK:  cpu time    0.1299: real time    0.1299
    SETDIJ:  cpu time    0.0940: real time    0.0940
     EDDAV:  cpu time    5.9814: real time    5.9851
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2827: real time    0.2828
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    6.4939: real time    6.4979

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.8806315E-02  (-0.1704693E-01)
 number of electron      26.0000010 magnetization 
 augmentation part        5.2009785 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.048840 electrons x Angstroem
 Tr[quadrupol]       -37.204118

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000405 eV
 added-field ion interaction          0.033324 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31092E-01    rms(broyden)= 0.31092E-01
  rms(prec ) = 0.31846E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4395
  2.2665  1.2969  0.7549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.61517360
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12264.71746017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.40841931
  PAW double counting   =      2453.17387379    -2461.68716735
  entropy T*S    EENTRO =        -0.00000246
  eigenvalues    EBANDS =      -408.62290206
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64171508 eV

  energy without entropy =      -11.64171262  energy(sigma->0) =      -11.64171385


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




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


    POTLOK:  cpu time    0.1387: real time    0.1388
    SETDIJ:  cpu time    0.1861: real time    0.1861
     EDDAV:  cpu time    5.9929: real time    5.9967
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2810: real time    0.2812
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    6.6038: real time    6.6079

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.8477660E-03  (-0.1352279E-02)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1982758 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.044128 electrons x Angstroem
 Tr[quadrupol]       -37.226272

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000331 eV
 added-field ion interaction          0.030109 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15483E-01    rms(broyden)= 0.15483E-01
  rms(prec ) = 0.15687E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4769
  2.1382  1.8177  0.7365  1.2154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.61203298
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12265.47510879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.41941204
  PAW double counting   =      2459.62758108    -2468.34772313
  entropy T*S    EENTRO =        -0.00000032
  eigenvalues    EBANDS =      -407.66541144
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64086731 eV

  energy without entropy =      -11.64086699  energy(sigma->0) =      -11.64086715


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




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


    POTLOK:  cpu time    0.1237: real time    0.1238
    SETDIJ:  cpu time    0.0932: real time    0.0932
     EDDAV:  cpu time    5.7732: real time    5.7770
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.2884: real time    0.2886
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    6.2858: real time    6.2898

 eigenvalue-minimisations  :  2300
 total energy-change (2. order) :-0.8360125E-04  (-0.1407850E-03)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1972691 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.043806 electrons x Angstroem
 Tr[quadrupol]       -37.238231

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000326 eV
 added-field ion interaction          0.029889 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59626E-02    rms(broyden)= 0.59626E-02
  rms(prec ) = 0.61078E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4973
  2.3104  1.9881  1.4651  0.7346  0.9881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.61181811
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12265.54880187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.42916892
  PAW double counting   =      2453.02790118    -2461.74260916
  entropy T*S    EENTRO =        -0.00000027
  eigenvalues    EBANDS =      -407.60677809
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64095092 eV

  energy without entropy =      -11.64095065  energy(sigma->0) =      -11.64095078


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




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


    POTLOK:  cpu time    0.1559: real time    0.1559
    SETDIJ:  cpu time    0.1892: real time    0.1892
     EDDAV:  cpu time    6.7422: real time    6.7463
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2062: real time    0.2063
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    7.2981: real time    7.3025

 eigenvalue-minimisations  :  2572
 total energy-change (2. order) :-0.6654444E-04  (-0.2482140E-04)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1972580 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.043871 electrons x Angstroem
 Tr[quadrupol]       -37.252207

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000327 eV
 added-field ion interaction          0.029933 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28408E-02    rms(broyden)= 0.28408E-02
  rms(prec ) = 0.29858E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5260
  2.4719  2.4719  0.7444  1.2952  1.0861  1.0861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.61186151
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12265.80924081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.43488575
  PAW double counting   =      2450.15881651    -2458.87727753
  entropy T*S    EENTRO =        -0.00000032
  eigenvalues    EBANDS =      -407.34841284
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64101746 eV

  energy without entropy =      -11.64101714  energy(sigma->0) =      -11.64101730


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




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


    POTLOK:  cpu time    0.1197: real time    0.1198
    SETDIJ:  cpu time    0.0919: real time    0.0919
     EDDAV:  cpu time    5.6405: real time    5.6439
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3126: real time    0.3128
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    6.1716: real time    6.1752

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) :-0.3781050E-04  (-0.4664112E-05)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1973437 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.043006 electrons x Angstroem
 Tr[quadrupol]       -37.264570

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000314 eV
 added-field ion interaction          0.029343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94968E-03    rms(broyden)= 0.94968E-03
  rms(prec ) = 0.11574E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5654
  2.5133  2.5133  1.6955  0.7452  1.0036  1.2435  1.2435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.61128413
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12266.08331627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.43715870
  PAW double counting   =      2446.60484621    -2455.32830057
  entropy T*S    EENTRO =        -0.00000029
  eigenvalues    EBANDS =      -407.07107745
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64105527 eV

  energy without entropy =      -11.64105498  energy(sigma->0) =      -11.64105513


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




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


    POTLOK:  cpu time    0.1341: real time    0.1342
    SETDIJ:  cpu time    0.0919: real time    0.0919
     EDDAV:  cpu time    5.4980: real time    5.5012
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2664: real time    0.2666
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    5.9973: real time    6.0007

 eigenvalue-minimisations  :  2284
 total energy-change (2. order) :-0.4031256E-04  (-0.2099845E-05)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1974612 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.042540 electrons x Angstroem
 Tr[quadrupol]       -37.277089

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000308 eV
 added-field ion interaction          0.029026 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54768E-03    rms(broyden)= 0.54768E-03
  rms(prec ) = 0.69967E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5886
  2.5784  2.5784  2.1055  1.3602  1.3602  0.7461  0.9898  0.9898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.61097323
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12266.34130617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.43974638
  PAW double counting   =      2446.59737652    -2455.32473735
  entropy T*S    EENTRO =        -0.00000030
  eigenvalues    EBANDS =      -406.81149816
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64109558 eV

  energy without entropy =      -11.64109528  energy(sigma->0) =      -11.64109543


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




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


    POTLOK:  cpu time    0.1449: real time    0.1450
    SETDIJ:  cpu time    0.0921: real time    0.0922
     EDDAV:  cpu time    5.6208: real time    5.6244
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2452: real time    0.2453
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    6.1100: real time    6.1139

 eigenvalue-minimisations  :  2380
 total energy-change (2. order) :-0.5179075E-04  (-0.6535547E-06)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1975495 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.041925 electrons x Angstroem
 Tr[quadrupol]       -37.288687

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000299 eV
 added-field ion interaction          0.028606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34167E-03    rms(broyden)= 0.34167E-03
  rms(prec ) = 0.45013E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6222
  3.1261  2.3636  2.0056  2.0056  1.2334  1.2334  0.7456  0.9432  0.9432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.61056247
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12266.56111820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.44106936
  PAW double counting   =      2446.48778514    -2455.21358947
  entropy T*S    EENTRO =        -0.00000031
  eigenvalues    EBANDS =      -406.59420662
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64114737 eV

  energy without entropy =      -11.64114706  energy(sigma->0) =      -11.64114722


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




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


    POTLOK:  cpu time    0.1345: real time    0.1345
    SETDIJ:  cpu time    0.0919: real time    0.0920
     EDDAV:  cpu time    5.6051: real time    5.6086
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2476: real time    0.2478
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    6.0861: real time    6.0898

 eigenvalue-minimisations  :  2364
 total energy-change (2. order) :-0.3359155E-04  (-0.2154624E-06)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1975605 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.041485 electrons x Angstroem
 Tr[quadrupol]       -37.297048

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000292 eV
 added-field ion interaction          0.028306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26754E-03    rms(broyden)= 0.26754E-03
  rms(prec ) = 0.33187E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8126
  4.2423  2.7382  2.7382  1.6983  1.6983  0.7454  1.1548  1.1548  0.9776  0.9776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.61026859
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12266.71527670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.44200920
  PAW double counting   =      2446.37068025    -2455.09731848
  entropy T*S    EENTRO =        -0.00000031
  eigenvalues    EBANDS =      -406.43989378
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64118097 eV

  energy without entropy =      -11.64118066  energy(sigma->0) =      -11.64118081


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




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


    POTLOK:  cpu time    0.1370: real time    0.1371
    SETDIJ:  cpu time    0.0927: real time    0.0927
     EDDAV:  cpu time    5.3788: real time    5.3823
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.4589: real time    0.4592
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    6.0761: real time    6.0799

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.4304959E-04  (-0.4591954E-06)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1976064 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.040884 electrons x Angstroem
 Tr[quadrupol]       -37.309097

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000284 eV
 added-field ion interaction          0.027895 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16525E-03    rms(broyden)= 0.16525E-03
  rms(prec ) = 0.18034E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9453
  6.1968  2.7574  2.2515  2.2515  1.5563  0.7452  0.9422  0.9422  1.3157  1.2197
  1.2197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.60986648
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12266.92119869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.44279880
  PAW double counting   =      2446.65648646    -2455.38113036
  entropy T*S    EENTRO =        -0.00000031
  eigenvalues    EBANDS =      -406.23639665
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64122401 eV

  energy without entropy =      -11.64122370  energy(sigma->0) =      -11.64122386


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




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


    POTLOK:  cpu time    0.1698: real time    0.1699
    SETDIJ:  cpu time    0.0925: real time    0.0925
     EDDAV:  cpu time    5.3806: real time    5.3842
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2617: real time    0.2618
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    5.9103: real time    5.9142

 eigenvalue-minimisations  :  2260
 total energy-change (2. order) :-0.1155758E-04  (-0.5203920E-07)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1976126 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.040695 electrons x Angstroem
 Tr[quadrupol]       -37.312977

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000281 eV
 added-field ion interaction          0.027766 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79146E-04    rms(broyden)= 0.79145E-04
  rms(prec ) = 0.88994E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0629
  7.3698  3.0347  2.5317  2.5317  1.6486  1.6486  0.7453  1.1838  1.0256  1.0256
  1.0049  1.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.60974016
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12266.98190199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.44295275
  PAW double counting   =      2446.37897612    -2455.10334997
  entropy T*S    EENTRO =        -0.00000031
  eigenvalues    EBANDS =      -406.17600260
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64123557 eV

  energy without entropy =      -11.64123526  energy(sigma->0) =      -11.64123542


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




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


    POTLOK:  cpu time    0.1237: real time    0.1238
    SETDIJ:  cpu time    0.0918: real time    0.0918
     EDDAV:  cpu time    4.9188: real time    4.9219
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2370: real time    0.2372
    MIXING:  cpu time    0.0057: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    5.3775: real time    5.3808

 eigenvalue-minimisations  :  2020
 total energy-change (2. order) :-0.9082465E-05  (-0.1837204E-07)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1976014 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.040619 electrons x Angstroem
 Tr[quadrupol]       -37.315026

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000280 eV
 added-field ion interaction          0.027715 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63090E-04    rms(broyden)= 0.63090E-04
  rms(prec ) = 0.67077E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0078
  7.3487  3.1421  2.5575  2.1447  2.1447  1.4625  1.4625  1.1658  1.1658  0.7453
  0.9365  0.9130  0.9130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.60968949
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12267.00431693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.44291230
  PAW double counting   =      2446.46656944    -2455.19110093
  entropy T*S    EENTRO =        -0.00000031
  eigenvalues    EBANDS =      -406.15334797
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64124465 eV

  energy without entropy =      -11.64124434  energy(sigma->0) =      -11.64124450


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




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


    POTLOK:  cpu time    0.1219: real time    0.1220
    SETDIJ:  cpu time    0.0927: real time    0.0927
     EDDAV:  cpu time    5.2572: real time    5.2606
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2539: real time    0.2541
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    5.7342: real time    5.7379

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) :-0.3225079E-05  (-0.1822317E-08)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1976028 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.040608 electrons x Angstroem
 Tr[quadrupol]       -37.315593

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000280 eV
 added-field ion interaction          0.027707 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29339E-04    rms(broyden)= 0.29339E-04
  rms(prec ) = 0.33597E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1445
  7.7746  4.1022  2.7526  2.5140  2.5140  1.6693  1.6693  0.7453  1.1699  1.1699
  1.0180  1.0180  0.9529  0.9529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.60968237
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12267.00836078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.44289385
  PAW double counting   =      2446.47845664    -2455.20310904
  entropy T*S    EENTRO =        -0.00000031
  eigenvalues    EBANDS =      -406.14916087
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64124788 eV

  energy without entropy =      -11.64124757  energy(sigma->0) =      -11.64124772


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




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


    POTLOK:  cpu time    0.1345: real time    0.1346
    SETDIJ:  cpu time    0.0939: real time    0.0940
     EDDAV:  cpu time    5.1628: real time    5.1661
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2504: real time    0.2505
    MIXING:  cpu time    0.0085: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    5.6506: real time    5.6541

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.3785458E-05  (-0.5941674E-08)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1976015 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.040590 electrons x Angstroem
 Tr[quadrupol]       -37.316646

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000280 eV
 added-field ion interaction          0.027695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18407E-04    rms(broyden)= 0.18407E-04
  rms(prec ) = 0.19677E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1110
  7.9106  4.5359  2.7897  2.4132  2.4132  1.7457  1.5859  1.4130  0.7453  1.1577
  1.1577  0.9611  0.9611  0.9373  0.9373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.60967015
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12267.01636343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.44286506
  PAW double counting   =      2446.45762415    -2455.18242777
  entropy T*S    EENTRO =        -0.00000031
  eigenvalues    EBANDS =      -406.14096977
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64125167 eV

  energy without entropy =      -11.64125135  energy(sigma->0) =      -11.64125151


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




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


    POTLOK:  cpu time    0.1296: real time    0.1296
    SETDIJ:  cpu time    0.0925: real time    0.0925
     EDDAV:  cpu time    5.2696: real time    5.2730
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2448: real time    0.2450
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    5.7430: real time    5.7467

 eigenvalue-minimisations  :  2236
 total energy-change (2. order) :-0.5795382E-06  (-0.3542135E-09)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1976023 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.040592 electrons x Angstroem
 Tr[quadrupol]       -37.316859

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000280 eV
 added-field ion interaction          0.027697 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11327E-04    rms(broyden)= 0.11327E-04
  rms(prec ) = 0.12451E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2434
  8.2208  5.8779  2.9839  2.8022  2.4332  1.9389  1.9389  1.4313  1.4313  0.7453
  1.1458  1.1458  0.9554  0.9554  0.9608  0.9281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.60967175
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12267.01768350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.44285899
  PAW double counting   =      2446.45380444    -2455.17859049
  entropy T*S    EENTRO =        -0.00000031
  eigenvalues    EBANDS =      -406.13966339
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64125225 eV

  energy without entropy =      -11.64125193  energy(sigma->0) =      -11.64125209


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




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


    POTLOK:  cpu time    0.1359: real time    0.1359
    SETDIJ:  cpu time    0.0942: real time    0.0942
     EDDAV:  cpu time    5.0995: real time    5.1027
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2501: real time    0.2502
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    5.5866: real time    5.5899

 eigenvalue-minimisations  :  1972
 total energy-change (2. order) :-0.8677466E-06  (-0.7608889E-09)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1976031 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.040601 electrons x Angstroem
 Tr[quadrupol]       -37.317222

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000280 eV
 added-field ion interaction          0.027702 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72021E-05    rms(broyden)= 0.72021E-05
  rms(prec ) = 0.76347E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2389
  8.3968  6.3048  3.1615  2.5475  2.3766  2.3766  1.7046  1.7046  1.5137  1.2007
  1.2007  0.7453  0.9462  0.9462  1.0459  0.9450  0.9450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.60967756
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12267.01990042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.44286201
  PAW double counting   =      2446.45931402    -2455.18404453
  entropy T*S    EENTRO =        -0.00000031
  eigenvalues    EBANDS =      -406.13751170
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64125311 eV

  energy without entropy =      -11.64125280  energy(sigma->0) =      -11.64125296


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.1251: real time    0.1252
    SETDIJ:  cpu time    0.0917: real time    0.0917
     EDDAV:  cpu time    4.8710: real time    4.8742
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2652: real time    0.2654
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    5.3603: real time    5.3637

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.2592597E-06  (-0.6086538E-10)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1976026 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.040606 electrons x Angstroem
 Tr[quadrupol]       -37.317339

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000280 eV
 added-field ion interaction          0.027706 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27519E-05    rms(broyden)= 0.27519E-05
  rms(prec ) = 0.31818E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2556
  8.5637  6.4411  3.3357  2.7279  2.7279  2.5407  1.7737  1.7737  1.4719  1.4719
  0.7453  1.1548  1.1548  0.9632  0.9402  0.9402  0.9374  0.9374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.60968103
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12267.02063101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.44286475
  PAW double counting   =      2446.45850179    -2455.18322674
  entropy T*S    EENTRO =        -0.00000031
  eigenvalues    EBANDS =      -406.13679314
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64125337 eV

  energy without entropy =      -11.64125306  energy(sigma->0) =      -11.64125322


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.1196: real time    0.1197
    SETDIJ:  cpu time    0.0925: real time    0.0925
     EDDAV:  cpu time    4.5296: real time    4.5325
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.2524: real time    0.2525
    MIXING:  cpu time    0.0085: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    5.0030: real time    5.0062

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2213965E-06  (-0.1238678E-09)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1976024 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.040613 electrons x Angstroem
 Tr[quadrupol]       -37.317426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000280 eV
 added-field ion interaction          0.027711 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43049E-05    rms(broyden)= 0.43049E-05
  rms(prec ) = 0.43978E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3239
  8.6492  7.1922  4.1513  2.9521  2.4323  2.4323  2.2903  1.7917  1.7917  1.5181
  0.7453  1.1719  1.1719  1.1280  0.9488  0.9488  0.9581  0.9397  0.9397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.60968570
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12267.02108311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.44286523
  PAW double counting   =      2446.45796880    -2455.18269521
  entropy T*S    EENTRO =        -0.00000031
  eigenvalues    EBANDS =      -406.13634495
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64125359 eV

  energy without entropy =      -11.64125328  energy(sigma->0) =      -11.64125344


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.1253: real time    0.1253
    SETDIJ:  cpu time    0.0924: real time    0.0924
     EDDAV:  cpu time    4.9846: real time    4.9878
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    5.2026: real time    5.2059

 eigenvalue-minimisations  :  1972
 total energy-change (2. order) :-0.9714131E-07  (-0.9329598E-11)
 number of electron      26.0000010 magnetization 
 augmentation part        5.1976024 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000     -0.000000     -0.040618 electrons x Angstroem
 Tr[quadrupol]       -37.317479

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000280 eV
 added-field ion interaction          0.027714 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         9.60968917
  Ewald energy   TEWEN  =     10197.82600657
  -Hartree energ DENC   =    -12267.02137320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.44286581
  PAW double counting   =      2446.45814624    -2455.18287686
  entropy T*S    EENTRO =        -0.00000031
  eigenvalues    EBANDS =      -406.13605480
  atomic energy  EATOM  =      2407.36234369
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.64125369 eV

  energy without entropy =      -11.64125338  energy(sigma->0) =      -11.64125353


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




 average (electrostatic) potential at core
  the test charge radii are     1.0894  1.0808
  (the norm of the test charge is              1.0000)
       1-111.3602       2 -62.2876       3 -61.6487
 
 
 
 E-fermi :  -4.1160     XC(G=0):  -1.7219     alpha+bet : -1.4843


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7196      2.00000
      2     -25.7196      2.00000
      3     -25.6900      2.00000
      4     -25.6839      2.00000
      5     -25.6839      2.00000
      6     -17.7222      2.00000
      7     -16.2446      2.00000
      8     -10.1906      2.00000
      9      -5.5964      2.00000
     10      -5.3897      2.00000
     11      -5.3897      2.00000
     12      -4.2544      1.99991
     13      -4.2544      1.99991
     14      -3.4844      0.00000
     15      -1.5664      0.00000
     16      -0.2405      0.00000
     17      -0.2405      0.00000
     18       0.8006      0.00000
     19       1.3146      0.00000
     20       1.3811      0.00000

 k-point     2 :       0.0476   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.7201      2.00000
      2     -25.7190      2.00000
      3     -25.6896      2.00000
      4     -25.6844      2.00000
      5     -25.6840      2.00000
      6     -17.7040      2.00000
      7     -16.2325      2.00000
      8     -10.1963      2.00000
      9      -5.6028      2.00000
     10      -5.5583      2.00000
     11      -5.4322      2.00000
     12      -4.4001      2.00000
     13      -4.2606      1.99996
     14      -3.3340      0.00000
     15      -1.4257      0.00000
     16      -0.3084      0.00000
     17      -0.1946      0.00000
     18       0.8410      0.00000
     19       1.3443      0.00000
     20       1.4193      0.00000

 k-point     3 :       0.0952   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.7215      2.00000
      2     -25.7170      2.00000
      3     -25.6885      2.00000
      4     -25.6856      2.00000
      5     -25.6841      2.00000
      6     -17.6504      2.00000
      7     -16.1969      2.00000
      8     -10.2166      2.00000
      9      -5.9963      2.00000
     10      -5.5634      2.00000
     11      -5.5490      2.00000
     12      -4.7382      2.00000
     13      -4.2819      2.00000
     14      -3.0459      0.00000
     15      -1.1378      0.00000
     16      -0.3889      0.00000
     17      -0.0672      0.00000
     18       0.9400      0.00000
     19       1.4301      0.00000
     20       1.5251      0.00000

 k-point     4 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7239      2.00000
      2     -25.7141      2.00000
      3     -25.6884      2.00000
      4     -25.6857      2.00000
      5     -25.6841      2.00000
      6     -17.5631      2.00000
      7     -16.1406      2.00000
      8     -10.2605      2.00000
      9      -6.4849      2.00000
     10      -5.7157      2.00000
     11      -5.5553      2.00000
     12      -5.1181      2.00000
     13      -4.3220      2.00000
     14      -2.8398      0.00000
     15      -0.9941      0.00000
     16      -0.1937      0.00000
     17       0.1135      0.00000
     18       1.0722      0.00000
     19       1.5684      0.00000
     20       1.6814      0.00000

 k-point     5 :       0.1905   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.7272      2.00000
      2     -25.7105      2.00000
      3     -25.6906      2.00000
      4     -25.6840      2.00000
      5     -25.6832      2.00000
      6     -17.4457      2.00000
      7     -16.0677      2.00000
      8     -10.3412      2.00000
      9      -6.9575      2.00000
     10      -5.9061      2.00000
     11      -5.7065      2.00000
     12      -5.3223      2.00000
     13      -4.3795      2.00000
     14      -2.8366      0.00000
     15      -0.9379      0.00000
     16       0.1970      0.00000
     17       0.3097      0.00000
     18       1.2261      0.00000
     19       1.7573      0.00000
     20       1.8798      0.00000

 k-point     6 :       0.2381    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7312      2.00000
      2     -25.7068      2.00000
      3     -25.6931      2.00000
      4     -25.6836      2.00000
      5     -25.6800      2.00000
      6     -17.3039      2.00000
      7     -15.9844      2.00000
      8     -10.4706      2.00000
      9      -7.3712      2.00000
     10      -6.0988      2.00000
     11      -6.0227      2.00000
     12      -5.3088      2.00000
     13      -4.4482      2.00000
     14      -3.0133      0.00000
     15      -0.8444      0.00000
     16       0.4850      0.00000
     17       0.5081      0.00000
     18       1.4067      0.00000
     19       1.9925      0.00000
     20       2.1195      0.00000

 k-point     7 :       0.2857    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.7356      2.00000
      2     -25.7035      2.00000
      3     -25.6956      2.00000
      4     -25.6826      2.00000
      5     -25.6767      2.00000
      6     -17.1458      2.00000
      7     -15.8985      2.00000
      8     -10.6499      2.00000
      9      -7.7097      2.00000
     10      -6.3027      2.00000
     11      -6.2779      2.00000
     12      -5.2595      2.00000
     13      -4.5203      2.00000
     14      -3.2702      0.00000
     15      -0.7649      0.00000
     16       0.6162      0.00000
     17       0.6285      0.00000
     18       1.6056      0.00000
     19       2.1217      0.00000
     20       2.3436      0.00000

 k-point     8 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.7399      2.00000
      2     -25.7012      2.00000
      3     -25.6977      2.00000
      4     -25.6809      2.00000
      5     -25.6736      2.00000
      6     -16.9833      2.00000
      7     -15.8187      2.00000
      8     -10.8607      2.00000
      9      -7.9760      2.00000
     10      -6.4987      2.00000
     11      -6.4323      2.00000
     12      -5.2166      2.00000
     13      -4.5876      2.00000
     14      -3.5307      0.00000
     15      -0.7342      0.00000
     16       0.6187      0.00000
     17       0.6988      0.00000
     18       1.6535      0.00000
     19       2.2300      0.00000
     20       2.6974      0.00000

 k-point     9 :       0.3810   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.7436      2.00000
      2     -25.6998      2.00000
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  band No.  band energies     occupation 
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 k-point    11 :       0.4762    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7477      2.00000
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 k-point    12 :       0.0476    0.0476    0.0000
  band No.  band energies     occupation 
      1     -25.7210      2.00000
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     19       1.4019      0.00000
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 k-point    13 :       0.0952    0.0476   -0.0000
  band No.  band energies     occupation 
      1     -25.7228      2.00000
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     19       1.5142      0.00000
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 k-point    14 :       0.1429    0.0476   -0.0000
  band No.  band energies     occupation 
      1     -25.7255      2.00000
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     17       0.3053      0.00000
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     19       1.6794      0.00000
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 k-point    15 :       0.1905    0.0476    0.0000
  band No.  band energies     occupation 
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     18       1.3527      0.00000
     19       1.8953      0.00000
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 k-point    16 :       0.2381    0.0476    0.0000
  band No.  band energies     occupation 
      1     -25.7332      2.00000
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 k-point    17 :       0.2857    0.0476   -0.0000
  band No.  band energies     occupation 
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 k-point    18 :       0.3333    0.0476   -0.0000
  band No.  band energies     occupation 
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 k-point    19 :       0.3810    0.0476   -0.0000
  band No.  band energies     occupation 
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     18       1.4867      0.00000
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 k-point    20 :       0.4286    0.0476   -0.0000
  band No.  band energies     occupation 
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 k-point    21 :       0.4762    0.0476    0.0000
  band No.  band energies     occupation 
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 k-point    22 :       0.0952    0.0952    0.0000
  band No.  band energies     occupation 
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 k-point    23 :       0.1429    0.0952    0.0000
  band No.  band energies     occupation 
      1     -25.7274      2.00000
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 k-point    24 :       0.1905    0.0952    0.0000
  band No.  band energies     occupation 
      1     -25.7308      2.00000
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 k-point    25 :       0.2381    0.0952    0.0000
  band No.  band energies     occupation 
      1     -25.7345      2.00000
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 k-point    26 :       0.2857    0.0952   -0.0000
  band No.  band energies     occupation 
      1     -25.7382      2.00000
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     19       2.3758      0.00000
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 k-point    27 :       0.3333    0.0952    0.0000
  band No.  band energies     occupation 
      1     -25.7415      2.00000
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     10      -6.9592      2.00000
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     19       2.6731      0.00000
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 k-point    28 :       0.3810    0.0952    0.0000
  band No.  band energies     occupation 
      1     -25.7439      2.00000
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     10      -6.9934      2.00000
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     18       1.5821      0.00000
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 k-point    29 :       0.4286    0.0952   -0.0000
  band No.  band energies     occupation 
      1     -25.7451      2.00000
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     10      -7.0122      2.00000
     11      -6.6809      2.00000
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     14      -3.6703      0.00000
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     18       1.5043      0.00000
     19       3.5196      0.00000
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 k-point    30 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.7297      2.00000
      2     -25.7087      2.00000
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     10      -6.7221      2.00000
     11      -5.7611      2.00000
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     14      -2.7614      0.00000
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     17       0.5833      0.00000
     18       1.5537      0.00000
     19       2.0751      0.00000
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 k-point    31 :       0.1905    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.7324      2.00000
      2     -25.7070      2.00000
      3     -25.6938      2.00000
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     10      -6.9876      2.00000
     11      -5.9595      2.00000
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     13      -4.8431      2.00000
     14      -2.8471      0.00000
     15      -0.2876      0.00000
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     17       0.6404      0.00000
     18       1.7699      0.00000
     19       2.3173      0.00000
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 k-point    32 :       0.2381    0.1429   -0.0000
  band No.  band energies     occupation 
      1     -25.7353      2.00000
      2     -25.7057      2.00000
      3     -25.6951      2.00000
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      9      -7.7643      2.00000
     10      -7.1386      2.00000
     11      -6.1991      2.00000
     12      -5.3198      2.00000
     13      -4.8829      2.00000
     14      -2.9927      0.00000
     15      -0.2273      0.00000
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     18       1.9452      0.00000
     19       2.4461      0.00000
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 k-point    33 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.7381      2.00000
      2     -25.7048      2.00000
      3     -25.6963      2.00000
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      8     -11.0178      2.00000
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     10      -7.2151      2.00000
     11      -6.4273      2.00000
     12      -5.3399      2.00000
     13      -4.9171      2.00000
     14      -3.1607      0.00000
     15      -0.1744      0.00000
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     19       2.6349      0.00000
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 k-point    34 :       0.3333    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.7403      2.00000
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     10      -7.2538      2.00000
     11      -6.6057      2.00000
     12      -5.3167      2.00000
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     14      -3.3098      0.00000
     15      -0.1348      0.00000
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     18       1.9052      0.00000
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 k-point    35 :       0.3810    0.1429   -0.0000
  band No.  band energies     occupation 
      1     -25.7418      2.00000
      2     -25.7041      2.00000
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      9      -8.2487      2.00000
     10      -7.2746      2.00000
     11      -6.7147      2.00000
     12      -5.2524      2.00000
     13      -5.0551      2.00000
     14      -3.4093      0.00000
     15      -0.1154      0.00000
     16       0.3547      0.00000
     17       0.7739      0.00000
     18       1.8260      0.00000
     19       3.3799      0.00000
     20       3.9414      0.00000

 k-point    36 :       0.4286    0.1429   -0.0000
  band No.  band energies     occupation 
      1     -25.7423      2.00000
      2     -25.7040      2.00000
      3     -25.6981      2.00000
      4     -25.6790      2.00000
      5     -25.6684      2.00000
      6     -16.5823      2.00000
      7     -15.6494      2.00000
      8     -11.3440      2.00000
      9      -8.2817      2.00000
     10      -7.2819      2.00000
     11      -6.7505      2.00000
     12      -5.1755      2.00000
     13      -5.1384      2.00000
     14      -3.4438      0.00000
     15      -0.1109      0.00000
     16       0.3819      0.00000
     17       0.7395      0.00000
     18       1.7949      0.00000
     19       3.7112      0.00000
     20       3.9753      0.00000

 k-point    37 :       0.1905    0.1905    0.0000
  band No.  band energies     occupation 
      1     -25.7341      2.00000
      2     -25.7068      2.00000
      3     -25.6944      2.00000
      4     -25.6854      2.00000
      5     -25.6727      2.00000
      6     -16.9879      2.00000
      7     -15.8150      2.00000
      8     -10.8053      2.00000
      9      -7.6544      2.00000
     10      -7.2789      2.00000
     11      -6.1333      2.00000
     12      -5.3789      2.00000
     13      -4.9061      2.00000
     14      -2.8808      0.00000
     15      -0.1623      0.00000
     16       0.2531      0.00000
     17       0.7116      0.00000
     18       1.9987      0.00000
     19       2.5308      0.00000
     20       2.7062      0.00000

 k-point    38 :       0.2381    0.1905    0.0000
  band No.  band energies     occupation 
      1     -25.7356      2.00000
      2     -25.7068      2.00000
      3     -25.6949      2.00000
      4     -25.6848      2.00000
      5     -25.6707      2.00000
      6     -16.8442      2.00000
      7     -15.7471      2.00000
      8     -10.9792      2.00000
      9      -7.8374      2.00000
     10      -7.4328      2.00000
     11      -6.3516      2.00000
     12      -5.4601      2.00000
     13      -4.9329      2.00000
     14      -2.9704      0.00000
     15      -0.1135      0.00000
     16       0.3588      0.00000
     17       0.8298      0.00000
     18       2.2095      0.00000
     19       2.6850      0.00000
     20       3.0181      0.00000

 k-point    39 :       0.2857    0.1905   -0.0000
  band No.  band energies     occupation 
      1     -25.7370      2.00000
      2     -25.7070      2.00000
      3     -25.6953      2.00000
      4     -25.6836      2.00000
      5     -25.6694      2.00000
      6     -16.7130      2.00000
      7     -15.6907      2.00000
      8     -11.1434      2.00000
      9      -8.0146      2.00000
     10      -7.4912      2.00000
     11      -6.5740      2.00000
     12      -5.4648      2.00000
     13      -4.9756      2.00000
     14      -3.0884      0.00000
     15      -0.0436      0.00000
     16       0.3738      0.00000
     17       0.9232      0.00000
     18       2.2787      0.00000
     19       2.9110      0.00000
     20       3.3652      0.00000

 k-point    40 :       0.3333    0.1905   -0.0000
  band No.  band energies     occupation 
      1     -25.7381      2.00000
      2     -25.7073      2.00000
      3     -25.6957      2.00000
      4     -25.6821      2.00000
      5     -25.6688      2.00000
      6     -16.6111      2.00000
      7     -15.6510      2.00000
      8     -11.2726      2.00000
      9      -8.1407      2.00000
     10      -7.5088      2.00000
     11      -6.7539      2.00000
     12      -5.4062      2.00000
     13      -5.0489      2.00000
     14      -3.1938      0.00000
     15       0.0535      0.00000
     16       0.3432      0.00000
     17       0.9353      0.00000
     18       2.2386      0.00000
     19       3.2674      0.00000
     20       3.7586      0.00000

 k-point    41 :       0.3810    0.1905   -0.0000
  band No.  band energies     occupation 
      1     -25.7386      2.00000
      2     -25.7075      2.00000
      3     -25.6959      2.00000
      4     -25.6811      2.00000
      5     -25.6687      2.00000
      6     -16.5549      2.00000
      7     -15.6307      2.00000
      8     -11.3439      2.00000
      9      -8.2040      2.00000
     10      -7.5109      2.00000
     11      -6.8551      2.00000
     12      -5.3186      2.00000
     13      -5.1390      2.00000
     14      -3.2544      0.00000
     15       0.1476      0.00000
     16       0.2954      0.00000
     17       0.9109      0.00000
     18       2.1989      0.00000
     19       3.6388      0.00000
     20       4.0420      0.00000

 k-point    42 :       0.2381    0.2381   -0.0000
  band No.  band energies     occupation 
      1     -25.7356      2.00000
      2     -25.7083      2.00000
      3     -25.6943      2.00000
      4     -25.6847      2.00000
      5     -25.6695      2.00000
      6     -16.7172      2.00000
      7     -15.6904      2.00000
      8     -11.1271      2.00000
      9      -7.9273      2.00000
     10      -7.6151      2.00000
     11      -6.5579      2.00000
     12      -5.5293      2.00000
     13      -4.9717      2.00000
     14      -3.0052      0.00000
     15      -0.0717      0.00000
     16       0.4667      0.00000
     17       0.9718      0.00000
     18       2.5155      0.00000
     19       2.8885      0.00000
     20       3.1945      0.00000

 k-point    43 :       0.2857    0.2381   -0.0000
  band No.  band energies     occupation 
      1     -25.7353      2.00000
      2     -25.7097      2.00000
      3     -25.6937      2.00000
      4     -25.6842      2.00000
      5     -25.6690      2.00000
      6     -16.6103      2.00000
      7     -15.6459      2.00000
      8     -11.2527      2.00000
      9      -8.0468      2.00000
     10      -7.6646      2.00000
     11      -6.7821      2.00000
     12      -5.5047      2.00000
     13      -5.0322      2.00000
     14      -3.0745      0.00000
     15       0.0057      0.00000
     16       0.4760      0.00000
     17       1.0987      0.00000
     18       2.6649      0.00000
     19       3.1399      0.00000
     20       3.4716      0.00000

 k-point    44 :       0.3333    0.2381    0.0000
  band No.  band energies     occupation 
      1     -25.7351      2.00000
      2     -25.7108      2.00000
      3     -25.6934      2.00000
      4     -25.6836      2.00000
      5     -25.6690      2.00000
      6     -16.5384      2.00000
      7     -15.6177      2.00000
      8     -11.3378      2.00000
      9      -8.1387      2.00000
     10      -7.6470      2.00000
     11      -6.9641      2.00000
     12      -5.4254      2.00000
     13      -5.1145      2.00000
     14      -3.1379      0.00000
     15       0.1125      0.00000
     16       0.4248      0.00000
     17       1.1513      0.00000
     18       2.6558      0.00000
     19       3.4965      0.00000
     20       3.8300      0.00000

 k-point    45 :       0.3810    0.2381    0.0000
  band No.  band energies     occupation 
      1     -25.7350      2.00000
      2     -25.7111      2.00000
      3     -25.6933      2.00000
      4     -25.6832      2.00000
      5     -25.6690      2.00000
      6     -16.5129      2.00000
      7     -15.6080      2.00000
      8     -11.3680      2.00000
      9      -8.1714      2.00000
     10      -7.6289      2.00000
     11      -7.0382      2.00000
     12      -5.3674      2.00000
     13      -5.1704      2.00000
     14      -3.1630      0.00000
     15       0.1797      0.00000
     16       0.3786      0.00000
     17       1.1601      0.00000
     18       2.6425      0.00000
     19       3.6977      0.00000
     20       3.9927      0.00000

 k-point    46 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -25.7335      2.00000
      2     -25.7123      2.00000
      3     -25.6920      2.00000
      4     -25.6849      2.00000
      5     -25.6691      2.00000
      6     -16.5329      2.00000
      7     -15.6130      2.00000
      8     -11.3345      2.00000
      9      -8.1168      2.00000
     10      -7.6842      2.00000
     11      -7.0142      2.00000
     12      -5.4610      2.00000
     13      -5.1044      2.00000
     14      -3.0997      0.00000
     15       0.0816      0.00000
     16       0.4817      0.00000
     17       1.2755      0.00000
     18       2.9807      0.00000
     19       3.3172      0.00000
     20       3.7034      0.00000

 k-point    47 :       0.3333    0.2857   -0.0000
  band No.  band energies     occupation 
      1     -25.7322      2.00000
      2     -25.7139      2.00000
      3     -25.6908      2.00000
      4     -25.6855      2.00000
      5     -25.6693      2.00000
      6     -16.4912      2.00000
      7     -15.5955      2.00000
      8     -11.3786      2.00000
      9      -8.1751      2.00000
     10      -7.6175      2.00000
     11      -7.1974      2.00000
     12      -5.3878      2.00000
     13      -5.1794      2.00000
     14      -3.1259      0.00000
     15       0.1591      0.00000
     16       0.4454      0.00000
     17       1.3644      0.00000
     18       3.0456      0.00000
     19       3.5760      0.00000
     20       4.0095      0.00000

 k-point    48 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -25.7308      2.00000
      2     -25.7154      2.00000
      3     -25.6886      2.00000
      4     -25.6874      2.00000
      5     -25.6694      2.00000
      6     -16.4748      2.00000
      7     -15.5877      2.00000
      8     -11.3924      2.00000
      9      -8.1990      2.00000
     10      -7.5225      2.00000
     11      -7.3541      2.00000
     12      -5.3537      2.00000
     13      -5.2179      2.00000
     14      -3.1266      0.00000
     15       0.1819      0.00000
     16       0.4448      0.00000
     17       1.4463      0.00000
     18       3.2113      0.00000
     19       3.5961      0.00000
     20       4.2514      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
-25.370   0.000  -0.000   0.008   0.000   7.743  -0.000   0.000
  0.000 -25.355   0.000   0.000   0.008  -0.000   7.736  -0.000
 -0.000   0.000 -25.364  -0.000   0.000   0.000  -0.000   7.740
  0.008   0.000  -0.000 -25.355   0.000  -0.003  -0.000   0.000
  0.000   0.008   0.000   0.000 -25.370  -0.000  -0.003  -0.000
  7.743  -0.000   0.000  -0.003  -0.000   2.327   0.000  -0.000
 -0.000   7.736  -0.000  -0.000  -0.003   0.000   2.328  -0.000
  0.000  -0.000   7.740   0.000  -0.000  -0.000  -0.000   2.328
 -0.003  -0.000   0.000   7.736  -0.000   0.000   0.000   0.000
 -0.000  -0.003  -0.000  -0.000   7.743  -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   0.003
 -0.000   0.007  -0.000  -0.000   0.000  -0.000   0.004  -0.000
 -0.000   0.000   0.007  -0.000   0.000   0.000  -0.000   0.004
  0.000  -0.000   0.000   0.007  -0.000   0.000   0.000   0.000
 -0.000   0.011  -0.000  -0.000   0.001  -0.000   0.007  -0.000
 -0.000   0.000   0.011  -0.000   0.000   0.000  -0.000   0.007
  0.001  -0.000   0.000   0.011  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.997  -0.000  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.003   0.000   0.000  -0.000  -0.000   0.000   0.012   0.000
 -0.000   1.997  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.003   0.000   0.000  -0.031  -0.000  -0.000   0.023
 -0.000  -0.000   1.996  -0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000  -0.001   0.000  -0.000  -0.056  -0.000   0.000
  0.000   0.000  -0.000   1.997   0.000   0.003   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.031   0.000
 -0.000   0.000  -0.000   0.000   1.997   0.000   0.003   0.000   0.000  -0.001   0.000  -0.000   0.012   0.000   0.000  -0.007
 -0.001  -0.000   0.000   0.003   0.000   0.037  -0.000  -0.000   0.035   0.000   0.000   0.000  -0.000   0.000   0.043   0.000
 -0.000   0.000  -0.000   0.000   0.003  -0.000   0.066  -0.000   0.000   0.035   0.000  -0.000   0.059   0.000   0.000  -0.020
  0.000  -0.000  -0.004  -0.000   0.000  -0.000  -0.000   0.016  -0.000  -0.000  -0.003  -0.000  -0.000  -0.003  -0.000   0.000
  0.003   0.000  -0.000   0.000   0.000   0.035   0.000  -0.000   0.066   0.000   0.000   0.000   0.000   0.000   0.059  -0.000
  0.000   0.003   0.000   0.000  -0.001   0.000   0.035  -0.000   0.000   0.037   0.000   0.000   0.043   0.000   0.000  -0.014
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000  -0.003  -0.000   0.000   1.694   0.043   0.000   0.030  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.043   0.004   0.000   0.025  -0.000  -0.000
 -0.000  -0.031  -0.000  -0.000   0.012  -0.000   0.059  -0.000   0.000   0.043  -0.000   0.000   2.071   0.000   0.000  -0.516
  0.000  -0.000  -0.056   0.000   0.000   0.000   0.000  -0.003   0.000   0.000   0.030   0.025   0.000   2.032  -0.000  -0.000
  0.012  -0.000  -0.000  -0.031   0.000   0.043   0.000  -0.000   0.059   0.000  -0.000  -0.000   0.000  -0.000   2.071  -0.000
  0.000   0.023   0.000   0.000  -0.007   0.000  -0.020   0.000  -0.000  -0.014   0.000  -0.000  -0.516  -0.000  -0.000   0.140
 -0.000   0.000   0.039  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.016  -0.007  -0.000  -0.499   0.000   0.000
 -0.007   0.000   0.000   0.023  -0.000  -0.014  -0.000   0.000  -0.020  -0.000   0.000   0.000  -0.000   0.000  -0.516   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.082   0.912  10.055  12.049
    2        1.481   2.295   0.023   3.799
    3        1.488   2.223   0.016   3.727
--------------------------------------------------
tot          4.051   5.430  10.093  19.575
 
    CHARGE:  cpu time    0.2397: real time    0.2398
    FORLOC:  cpu time    0.0059: real time    0.0059
    FORNL :  cpu time    0.4515: real time    0.4517
    STRESS:  cpu time    2.0298: real time    2.0307
    FORCOR:  cpu time    0.1317: real time    0.1318
    FORHAR:  cpu time    0.0354: real time    0.0354
    MIXING:  cpu time    0.0077: real time    0.0077
    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)   -0.38436

 E6    (eV) :    -0.1281
 E8    (eV) :    -0.2562
 % E8        : 66.66
    FORVDW:  cpu time    0.0093: real time    0.0093

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     9.58226     9.58226     9.58226
  Ewald   11382.19211 11382.19211-12566.55856    -0.00000     0.00000    -0.00000
  Hartree 11874.73149 11874.73149-11482.44141     0.00000    -0.00000     0.00000
  E(xc)    -114.61607  -114.61607  -114.84356    -0.00000     0.00000    -0.00000
  Local  -23703.22281-23703.22282 23598.49841    -0.00001     0.00000     0.00000
  n-local   145.26680   147.30692   146.67705    -2.53367     0.34629     1.78416
  augment   173.33035   173.33036   173.27021     0.00001    -0.00000     0.00000
  Kinetic   226.37601   233.78245   233.45405    -6.14951    -0.28653     3.46948
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.34723    -0.34723    -0.08369     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.98381    -1.98381    -2.44525    -0.00000    -0.00000     0.00000
  in kB      -5.96953    -5.96953    -7.35806    -0.00000    -0.00000     0.00000
  external pressure =       -6.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      532.44
      direct lattice vectors                 reciprocal lattice vectors
     3.950115621  0.000000000  0.000000000     0.253157147  0.146160347 -0.000000000
    -1.975057810  3.420900474  0.000000000    -0.000000000  0.292320694 -0.000000000
    -0.000000000  0.000000000 39.402187794     0.000000000  0.000000000  0.025379301

  length of vectors
     3.950115621  3.950115619 39.402187794     0.292320694  0.292320694  0.025379301


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.483E-07 -.204E-06 -.280E+02   0.562E-07 -.118E-07 0.232E+02   -.821E-17 0.255E-17 0.301E+01   0.139E-11 -.722E-12 -.561E-04
   -.774E-06 0.497E-06 -.631E+03   -.172E-06 0.338E-07 0.633E+03   -.267E-16 -.577E-16 -.256E+01   -.366E-12 0.195E-12 -.157E-04
   0.780E-06 -.487E-06 0.655E+03   0.116E-06 -.220E-07 -.657E+03   0.266E-16 0.231E-17 0.273E+01   0.433E-12 -.240E-12 -.177E-04
 -----------------------------------------------------------------------------------------------
   -.427E-07 -.194E-06 -.318E+01   -.164E-13 -.588E-14 0.000E+00   -.828E-17 -.528E-16 0.318E+01   0.146E-11 -.767E-12 -.895E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000     19.84450         0.000000     -0.000000     -1.798828
      1.97506      1.14030     21.36354        -0.000000      0.000000      0.244865
     -0.00000      2.28060     18.03864        -0.000000      0.000000      1.553963
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000873


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -12.02561657 eV

  energy  without entropy=      -12.02561626  energy(sigma->0) =      -12.02561641
 


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


    POTLOK:  cpu time    0.2189: real time    0.2190


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


     LOOP+:  cpu time  155.6301: real time  155.7267
 vacuum level on the upper side and lower side of the slab         1.194         1.738
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.082   0.912  10.055  12.049
    2        1.481   2.295   0.023   3.799
    3        1.488   2.223   0.016   3.727
--------------------------------------------------
tot          4.051   5.430  10.093  19.575
 

 total amount of memory used by VASP MPI-rank0   192352. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     100100. kBytes
   fftplans  :      13246. kBytes
   grid      :      21143. kBytes
   one-center:         31. kBytes
   wavefun   :      27832. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      160.599
                            User time (sec):      150.004
                          System time (sec):       10.596
                         Elapsed time (sec):      160.816
  
                   Maximum memory used (kb):      251020.
                   Average memory used (kb):           0.
  
                          Minor page faults:      1482100
                          Major page faults:            0
                 Voluntary context switches:          715
