 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2025.06.03  20:38:26
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    4 groups


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


 INCAR:
 [PAW dataset detail echo omitted; TITEL/ZVAL in potcar-metadata.json]

 Dimension of arrays:
   k-points           NKPTS =     37   k-points in BZ     NKDIM =     37   number of bands    NBANDS=     32
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 264600
   max r-space proj   IRMAX =   8258   max aug-charges    IRDMAX=  29336
   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   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 =  SnS2                                    
 POSCAR =  11                                      

 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 =     11    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  =  627.1 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  4; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    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=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025  -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.357E-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 14.00 87.62
  Ionic Valenz
   ZVAL   =  14.00  6.00  5.00 10.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =      51.0000    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     =   0.10;   BMIX     =  0.00
     AMIX_MAG =   0.40;   BMIX_MAG =  0.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX=  80

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.78E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      88.74       598.85
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.749045  1.415490  7.633803  0.561069
  Thomas-Fermi vector in A             =   1.845474
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      1    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 remain constant 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
 no mixing
 using additional bands            6
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 WARNING: stress and forces are not correct
  (second derivative of E(xc) not defined)
 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: K-Spacing Value to Generate K-Mesh: 0.02
   0.00000000  0.00000000  0.00000000       0.003
   0.01406429  0.00812002 -0.00000000       0.019
   0.02812857  0.01624004 -0.00000000       0.019
   0.04219286  0.02436006 -0.00000000       0.019
   0.05625714  0.03248008 -0.00000000       0.019
   0.07032143  0.04060010 -0.00000000       0.019
   0.08438572  0.04872012 -0.00000000       0.019
   0.09845000  0.05684013 -0.00000000       0.019
   0.11251429  0.06496015 -0.00000000       0.019
   0.12657857  0.07308017 -0.00000000       0.009
   0.01406429  0.02436006 -0.00000000       0.019
   0.02812857  0.03248008 -0.00000000       0.037
   0.04219286  0.04060010 -0.00000000       0.037
   0.05625714  0.04872012 -0.00000000       0.037
   0.07032143  0.05684013 -0.00000000       0.037
   0.08438572  0.06496015 -0.00000000       0.037
   0.09845000  0.07308017 -0.00000000       0.037
   0.11251429  0.08120019 -0.00000000       0.037
   0.02812857  0.04872012 -0.00000000       0.019
   0.04219286  0.05684013 -0.00000000       0.037
   0.05625714  0.06496015 -0.00000000       0.037
   0.07032143  0.07308017 -0.00000000       0.037
   0.08438572  0.08120019 -0.00000000       0.037
   0.09845000  0.08932021 -0.00000000       0.037
   0.11251429  0.09744023 -0.00000000       0.019
   0.04219286  0.07308017 -0.00000000       0.019
   0.05625714  0.08120019 -0.00000000       0.037
   0.07032143  0.08932021 -0.00000000       0.037
   0.08438572  0.09744023 -0.00000000       0.037
   0.09845000  0.10556025 -0.00000000       0.037
   0.05625714  0.09744023 -0.00000000       0.019
   0.07032143  0.10556025 -0.00000000       0.037
   0.08438572  0.11368027 -0.00000000       0.037
   0.09845000  0.12180029 -0.00000000       0.019
   0.07032143  0.12180029 -0.00000000       0.019
   0.08438572  0.12992031 -0.00000000       0.037
   0.08438572  0.14616035 -0.00000000       0.006
 
 k-points in reciprocal lattice and weights: K-Spacing Value to Generate K-Mesh: 0.02
   0.00000000  0.00000000  0.00000000       0.003
   0.05555556 -0.00000000 -0.00000000       0.019
   0.11111111 -0.00000000 -0.00000000       0.019
   0.16666667  0.00000000 -0.00000000       0.019
   0.22222222  0.00000000 -0.00000000       0.019
   0.27777778  0.00000000 -0.00000000       0.019
   0.33333333  0.00000000 -0.00000000       0.019
   0.38888889 -0.00000000 -0.00000000       0.019
   0.44444444  0.00000000 -0.00000000       0.019
   0.50000000  0.00000000 -0.00000000       0.009
   0.05555556  0.05555556 -0.00000000       0.019
   0.11111111  0.05555556 -0.00000000       0.037
   0.16666667  0.05555556 -0.00000000       0.037
   0.22222222  0.05555556 -0.00000000       0.037
   0.27777778  0.05555556  0.00000000       0.037
   0.33333333  0.05555556 -0.00000000       0.037
   0.38888889  0.05555556 -0.00000000       0.037
   0.44444444  0.05555556  0.00000000       0.037
   0.11111111  0.11111111 -0.00000000       0.019
   0.16666667  0.11111111 -0.00000000       0.037
   0.22222222  0.11111111 -0.00000000       0.037
   0.27777778  0.11111111  0.00000000       0.037
   0.33333333  0.11111111  0.00000000       0.037
   0.38888889  0.11111111  0.00000000       0.037
   0.44444444  0.11111111 -0.00000000       0.019
   0.16666667  0.16666667 -0.00000000       0.019
   0.22222222  0.16666667  0.00000000       0.037
   0.27777778  0.16666667 -0.00000000       0.037
   0.33333333  0.16666667 -0.00000000       0.037
   0.38888889  0.16666667 -0.00000000       0.037
   0.22222222  0.22222222 -0.00000000       0.019
   0.27777778  0.22222222  0.00000000       0.037
   0.33333333  0.22222222  0.00000000       0.037
   0.38888889  0.22222222 -0.00000000       0.019
   0.27777778  0.27777778 -0.00000000       0.019
   0.33333333  0.27777778  0.00000000       0.037
   0.33333333  0.33333333 -0.00000000       0.006
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.59402120
   0.66666667  0.33333333  0.63257356
   0.33333333  0.66666667  0.54818992
   0.66666667  0.33333333  0.45397341
   0.00000000  0.00000000  0.49342546
   0.33333333  0.66666667  0.42480646
 
 position of ions in cartesian coordinates  (Angst):
  -0.00000000  0.00000000 23.40573491
   1.97505781  1.14030016 24.92478209
  -0.00000000  2.28060032 21.59988207
   1.97505781  1.14030016 17.88754548
  -0.00000000  0.00000000 19.44204253
  -0.00000000  2.28060032 16.73830396
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14445
 k-point  2 :   0.0556-0.0000-0.0000  plane waves:   14451
 k-point  3 :   0.1111-0.0000-0.0000  plane waves:   14429
 k-point  4 :   0.1667 0.0000-0.0000  plane waves:   14365
 k-point  5 :   0.2222 0.0000-0.0000  plane waves:   14361
 k-point  6 :   0.2778 0.0000-0.0000  plane waves:   14349
 k-point  7 :   0.3333 0.0000-0.0000  plane waves:   14303
 k-point  8 :   0.3889-0.0000-0.0000  plane waves:   14324
 k-point  9 :   0.4444 0.0000-0.0000  plane waves:   14310
 k-point 10 :   0.5000 0.0000-0.0000  plane waves:   14296
 k-point 11 :   0.0556 0.0556-0.0000  plane waves:   14431
 k-point 12 :   0.1111 0.0556-0.0000  plane waves:   14368
 k-point 13 :   0.1667 0.0556-0.0000  plane waves:   14351
 k-point 14 :   0.2222 0.0556-0.0000  plane waves:   14363
 k-point 15 :   0.2778 0.0556 0.0000  plane waves:   14323
 k-point 16 :   0.3333 0.0556-0.0000  plane waves:   14299
 k-point 17 :   0.3889 0.0556-0.0000  plane waves:   14317
 k-point 18 :   0.4444 0.0556 0.0000  plane waves:   14332
 k-point 19 :   0.1111 0.1111-0.0000  plane waves:   14349
 k-point 20 :   0.1667 0.1111-0.0000  plane waves:   14358
 k-point 21 :   0.2222 0.1111-0.0000  plane waves:   14341
 k-point 22 :   0.2778 0.1111 0.0000  plane waves:   14340
 k-point 23 :   0.3333 0.1111 0.0000  plane waves:   14328
 k-point 24 :   0.3889 0.1111 0.0000  plane waves:   14315
 k-point 25 :   0.4444 0.1111-0.0000  plane waves:   14330
 k-point 26 :   0.1667 0.1667-0.0000  plane waves:   14381
 k-point 27 :   0.2222 0.1667 0.0000  plane waves:   14356
 k-point 28 :   0.2778 0.1667-0.0000  plane waves:   14351
 k-point 29 :   0.3333 0.1667-0.0000  plane waves:   14324
 k-point 30 :   0.3889 0.1667-0.0000  plane waves:   14320
 k-point 31 :   0.2222 0.2222-0.0000  plane waves:   14333
 k-point 32 :   0.2778 0.2222 0.0000  plane waves:   14311
 k-point 33 :   0.3333 0.2222 0.0000  plane waves:   14303
 k-point 34 :   0.3889 0.2222-0.0000  plane waves:   14306
 k-point 35 :   0.2778 0.2778-0.0000  plane waves:   14277
 k-point 36 :   0.3333 0.2778 0.0000  plane waves:   14299
 k-point 37 :   0.3333 0.3333-0.0000  plane waves:   14310

 maximum and minimum number of plane-waves per node :     14451    14277

 maximum number of plane-waves:     14451
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=   73
   IXMIN=   -7   IYMIN=   -7   IZMIN=  -73


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


 total amount of memory used by VASP MPI-rank0   172083. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       5455. kBytes
   fftplans  :      18873. kBytes
   grid      :      48801. kBytes
   one-center:         93. kBytes
   wavefun   :      68861. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 initial charge density was supplied:
 number of electron      51.0000005 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         7955
 Maximum index for augmentation-charges         7082 (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    0.0020: real time    0.0020


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


    POTLOK:  cpu time    0.9466: real time    0.9505
    SETDIJ:  cpu time    0.4654: real time    0.4665
     EDDAV:  cpu time   46.0466: real time   46.1835
       DOS:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   47.4606: real time   47.6024

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4184637E+03  (-0.2025902E+04)
 number of electron      51.0000005 magnetization 
 augmentation part       51.0000005 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.57640508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.69949282
  PAW double counting   =      5830.41829196    -5822.50164337
  entropy T*S    EENTRO =        -0.00200702
  eigenvalues    EBANDS =      -320.77159281
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       418.46370841 eV

  energy without entropy =      418.46571543  energy(sigma->0) =      418.46471192


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




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


     EDDAV:  cpu time   46.2609: real time   46.4026
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   46.2622: real time   46.4038

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.3817505E+03  (-0.3690431E+03)
 number of electron      51.0000005 magnetization 
 augmentation part       51.0000005 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.57640508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.69949282
  PAW double counting   =      5830.41829196    -5822.50164337
  entropy T*S    EENTRO =        -0.00242410
  eigenvalues    EBANDS =      -702.52166129
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        36.71322284 eV

  energy without entropy =       36.71564694  energy(sigma->0) =       36.71443489


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




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


     EDDAV:  cpu time   57.9380: real time   58.1072
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   57.9394: real time   58.1086

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.5928352E+02  (-0.5778765E+02)
 number of electron      51.0000005 magnetization 
 augmentation part       51.0000005 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.57640508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.69949282
  PAW double counting   =      5830.41829196    -5822.50164337
  entropy T*S    EENTRO =        -0.00331660
  eigenvalues    EBANDS =      -761.80429241
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.57030078 eV

  energy without entropy =      -22.56698418  energy(sigma->0) =      -22.56864248


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




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


     EDDAV:  cpu time   51.3828: real time   51.5338
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   51.3841: real time   51.5351

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.3361518E+01  (-0.3338199E+01)
 number of electron      51.0000005 magnetization 
 augmentation part       51.0000005 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.57640508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.69949282
  PAW double counting   =      5830.41829196    -5822.50164337
  entropy T*S    EENTRO =        -0.00314867
  eigenvalues    EBANDS =      -765.16597792
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -25.93181836 eV

  energy without entropy =      -25.92866969  energy(sigma->0) =      -25.93024402


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




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


     EDDAV:  cpu time   66.3232: real time   66.5175
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   66.3246: real time   66.5189

 eigenvalue-minimisations  :  4376
 total energy-change (2. order) :-0.2027646E+00  (-0.2025850E+00)
 number of electron      51.0000005 magnetization 
 augmentation part       51.0000005 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.57640508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.69949282
  PAW double counting   =      5830.41829196    -5822.50164337
  entropy T*S    EENTRO =        -0.00314736
  eigenvalues    EBANDS =      -765.36874383
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.13458296 eV

  energy without entropy =      -26.13143560  energy(sigma->0) =      -26.13300928


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




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


     EDDAV:  cpu time   54.3889: real time   54.5743
       DOS:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   54.3907: real time   54.5761

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.3475557E-02  (-0.3475104E-02)
 number of electron      51.0000005 magnetization 
 augmentation part       51.0000005 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.57640508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.69949282
  PAW double counting   =      5830.41829196    -5822.50164337
  entropy T*S    EENTRO =        -0.00314896
  eigenvalues    EBANDS =      -765.37221779
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.13805852 eV

  energy without entropy =      -26.13490956  energy(sigma->0) =      -26.13648404


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




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


     EDDAV:  cpu time   55.4210: real time   55.5823
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   55.4223: real time   55.5836

 eigenvalue-minimisations  :  3904
 total energy-change (2. order) :-0.1796980E-03  (-0.1796900E-03)
 number of electron      51.0000005 magnetization 
 augmentation part       51.0000005 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.57640508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.69949282
  PAW double counting   =      5830.41829196    -5822.50164337
  entropy T*S    EENTRO =        -0.00314903
  eigenvalues    EBANDS =      -765.37239742
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.13823822 eV

  energy without entropy =      -26.13508919  energy(sigma->0) =      -26.13666370


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




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


     EDDAV:  cpu time   52.3700: real time   52.5238
       DOS:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   52.3716: real time   52.5254

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.1013364E-04  (-0.1013342E-04)
 number of electron      51.0000005 magnetization 
 augmentation part       51.0000005 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.57640508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.69949282
  PAW double counting   =      5830.41829196    -5822.50164337
  entropy T*S    EENTRO =        -0.00314903
  eigenvalues    EBANDS =      -765.37240755
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.13824835 eV

  energy without entropy =      -26.13509932  energy(sigma->0) =      -26.13667384


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




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


     EDDAV:  cpu time   43.1353: real time   43.2581
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time   43.1365: real time   43.2592

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.7211820E-06  (-0.7208531E-06)
 number of electron      51.0000005 magnetization 
 augmentation part       51.0000005 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        56.77422639
  Ewald energy   TEWEN  =     28503.46317635
  -Hartree energ DENC   =    -32333.57640508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.69949282
  PAW double counting   =      5830.41829196    -5822.50164337
  entropy T*S    EENTRO =        -0.00314903
  eigenvalues    EBANDS =      -765.37240827
  atomic energy  EATOM  =      4357.96016915
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.13824907 eV

  energy without entropy =      -26.13510004  energy(sigma->0) =      -26.13667456


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




 average (electrostatic) potential at core
  the test charge radii are     1.0894  1.0808  0.7089  1.1929
  (the norm of the test charge is              1.0000)
       1-108.9372       2 -59.9500       3 -59.7633       4 -68.4972       5 -42.2127
       6 -42.3108
 
 
 
 E-fermi :  -1.4908     XC(G=0):  -3.0418     alpha+bet : -2.9160


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4266      2.00000
      2     -36.2821      2.00000
      3     -23.3195      2.00000
      4     -23.3195      2.00000
      5     -23.3051      2.00000
      6     -23.2891      2.00000
      7     -23.2891      2.00000
      8     -18.9550      2.00000
      9     -18.3192      2.00000
     10     -18.2993      2.00000
     11     -18.2993      2.00000
     12     -18.1843      2.00000
     13     -18.1843      2.00000
     14     -15.5133      2.00000
     15     -14.5340      2.00000
     16     -13.0282      2.00000
     17      -8.2814      2.00000
     18      -4.4461      2.00000
     19      -3.5062      2.00000
     20      -3.1877      2.00000
     21      -3.1877      2.00000
     22      -2.9426      2.00000
     23      -2.9426      2.00000
     24      -2.6316      2.00000
     25      -2.6316      2.00000
     26      -2.0479      2.00000
     27      -1.4560      0.32461
     28       0.1573      0.00000
     29       0.6898      0.00000
     30       1.5432      0.00000
     31       1.6391      0.00000
     32       1.6505      0.00000

 k-point     2 :       0.0556   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.4254      2.00000
      2     -36.2815      2.00000
      3     -23.3204      2.00000
      4     -23.3187      2.00000
      5     -23.3044      2.00000
      6     -23.2895      2.00000
      7     -23.2890      2.00000
      8     -18.9508      2.00000
      9     -18.3491      2.00000
     10     -18.3041      2.00000
     11     -18.2847      2.00000
     12     -18.1961      2.00000
     13     -18.1851      2.00000
     14     -15.4888      2.00000
     15     -14.5174      2.00000
     16     -13.0198      2.00000
     17      -8.2844      2.00000
     18      -4.4330      2.00000
     19      -3.5407      2.00000
     20      -3.3914      2.00000
     21      -3.2635      2.00000
     22      -3.0480      2.00000
     23      -2.9317      2.00000
     24      -2.7573      2.00000
     25      -2.6246      2.00000
     26      -1.9256      2.00000
     27      -1.3241      0.00000
     28       0.3556      0.00000
     29       0.7203      0.00000
     30       1.4823      0.00000
     31       1.6080      0.00000
     32       1.6986      0.00000

 k-point     3 :       0.1111   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.4218      2.00000
      2     -36.2797      2.00000
      3     -23.3231      2.00000
      4     -23.3166      2.00000
      5     -23.3027      2.00000
      6     -23.2908      2.00000
      7     -23.2885      2.00000
      8     -18.9390      2.00000
      9     -18.4030      2.00000
     10     -18.3173      2.00000
     11     -18.2800      2.00000
     12     -18.2234      2.00000
     13     -18.1877      2.00000
     14     -15.4163      2.00000
     15     -14.4698      2.00000
     16     -12.9963      2.00000
     17      -8.2984      2.00000
     18      -4.4428      2.00000
     19      -3.9014      2.00000
     20      -3.5875      2.00000
     21      -3.4457      2.00000
     22      -3.3108      2.00000
     23      -2.9178      2.00000
     24      -2.8554      2.00000
     25      -2.6170      2.00000
     26      -1.7382      2.00000
     27      -1.0919      0.00000
     28       0.6702      0.00000
     29       0.8546      0.00000
     30       1.3722      0.00000
     31       1.5011      0.00000
     32       1.9136      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.4162      2.00000
      2     -36.2770      2.00000
      3     -23.3274      2.00000
      4     -23.3138      2.00000
      5     -23.3003      2.00000
      6     -23.2921      2.00000
      7     -23.2874      2.00000
      8     -18.9224      2.00000
      9     -18.4733      2.00000
     10     -18.3366      2.00000
     11     -18.3061      2.00000
     12     -18.2397      2.00000
     13     -18.1924      2.00000
     14     -15.2996      2.00000
     15     -14.3975      2.00000
     16     -12.9630      2.00000
     17      -8.3383      2.00000
     18      -4.7387      2.00000
     19      -4.2057      2.00000
     20      -3.8130      2.00000
     21      -3.6753      2.00000
     22      -3.4455      2.00000
     23      -2.9221      2.00000
     24      -2.8686      2.00000
     25      -2.6135      2.00000
     26      -1.5350      1.78876
     27      -1.0260      0.00000
     28       0.6983      0.00000
     29       1.0831      0.00000
     30       1.1709      0.00000
     31       1.7447      0.00000
     32       2.0769      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.4094      2.00000
      2     -36.2737      2.00000
      3     -23.3330      2.00000
      4     -23.3111      2.00000
      5     -23.2991      2.00000
      6     -23.2918      2.00000
      7     -23.2853      2.00000
      8     -18.9059      2.00000
      9     -18.5539      2.00000
     10     -18.3594      2.00000
     11     -18.3512      2.00000
     12     -18.2439      2.00000
     13     -18.1992      2.00000
     14     -15.1450      2.00000
     15     -14.3107      2.00000
     16     -12.9261      2.00000
     17      -8.4254      2.00000
     18      -5.2462      2.00000
     19      -4.4823      2.00000
     20      -3.9139      2.00000
     21      -3.9034      2.00000
     22      -3.4148      2.00000
     23      -2.9587      2.00000
     24      -2.8672      2.00000
     25      -2.6002      2.00000
     26      -1.3153      0.00000
     27      -1.1845      0.00000
     28       0.6105      0.00000
     29       0.9801      0.00000
     30       1.3571      0.00000
     31       1.9896      0.00000
     32       2.2419      0.00000

 k-point     6 :       0.2778    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.4020      2.00000
      2     -36.2703      2.00000
      3     -23.3392      2.00000
      4     -23.3092      2.00000
      5     -23.3001      2.00000
      6     -23.2889      2.00000
      7     -23.2821      2.00000
      8     -18.8964      2.00000
      9     -18.6336      2.00000
     10     -18.3929      2.00000
     11     -18.3827      2.00000
     12     -18.2478      2.00000
     13     -18.2071      2.00000
     14     -14.9626      2.00000
     15     -14.2223      2.00000
     16     -12.8909      2.00000
     17      -8.5751      2.00000
     18      -5.7087      2.00000
     19      -4.7792      2.00000
     20      -4.1356      2.00000
     21      -3.8768      2.00000
     22      -3.3464      2.00000
     23      -3.0219      2.00000
     24      -2.8416      2.00000
     25      -2.5746      2.00000
     26      -1.4966      1.13109
     27      -1.0313      0.00000
     28       0.4138      0.00000
     29       0.9693      0.00000
     30       1.5009      0.00000
     31       2.0821      0.00000
     32       2.3688      0.00000

 k-point     7 :       0.3333    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.3951      2.00000
      2     -36.2671      2.00000
      3     -23.3451      2.00000
      4     -23.3081      2.00000
      5     -23.3018      2.00000
      6     -23.2854      2.00000
      7     -23.2784      2.00000
      8     -18.9009      2.00000
      9     -18.6988      2.00000
     10     -18.4221      2.00000
     11     -18.4038      2.00000
     12     -18.2536      2.00000
     13     -18.2151      2.00000
     14     -14.7670      2.00000
     15     -14.1475      2.00000
     16     -12.8608      2.00000
     17      -8.7769      2.00000
     18      -6.0814      2.00000
     19      -4.9731      2.00000
     20      -4.3228      2.00000
     21      -3.8495      2.00000
     22      -3.3136      2.00000
     23      -3.0924      2.00000
     24      -2.7641      2.00000
     25      -2.5463      2.00000
     26      -1.7893      2.00000
     27      -0.7477      0.00000
     28       0.2293      0.00000
     29       0.9484      0.00000
     30       1.4578      0.00000
     31       2.2388      0.00000
     32       2.4087      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.3893      2.00000
      2     -36.2645      2.00000
      3     -23.3500      2.00000
      4     -23.3076      2.00000
      5     -23.3032      2.00000
      6     -23.2824      2.00000
      7     -23.2749      2.00000
      8     -18.9195      2.00000
      9     -18.7409      2.00000
     10     -18.4372      2.00000
     11     -18.4207      2.00000
     12     -18.2603      2.00000
     13     -18.2220      2.00000
     14     -14.5794      2.00000
     15     -14.1010      2.00000
     16     -12.8378      2.00000
     17      -8.9863      2.00000
     18      -6.3583      2.00000
     19      -5.0515      2.00000
     20      -4.4637      2.00000
     21      -3.8555      2.00000
     22      -3.3159      2.00000
     23      -3.1535      2.00000
     24      -2.6570      2.00000
     25      -2.5232      2.00000
     26      -2.0291      2.00000
     27      -0.4477      0.00000
     28       0.0888      0.00000
     29       0.9205      0.00000
     30       1.3013      0.00000
     31       2.1887      0.00000
     32       2.4489      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.3856      2.00000
      2     -36.2628      2.00000
      3     -23.3532      2.00000
      4     -23.3075      2.00000
      5     -23.3042      2.00000
      6     -23.2804      2.00000
      7     -23.2725      2.00000
      8     -18.9400      2.00000
      9     -18.7625      2.00000
     10     -18.4421      2.00000
     11     -18.4315      2.00000
     12     -18.2659      2.00000
     13     -18.2266      2.00000
     14     -14.4303      2.00000
     15     -14.0894      2.00000
     16     -12.8232      2.00000
     17      -9.1440      2.00000
     18      -6.5317      2.00000
     19      -5.0565      2.00000
     20      -4.5510      2.00000
     21      -3.8938      2.00000
     22      -3.3154      2.00000
     23      -3.1941      2.00000
     24      -2.5710      2.00000
     25      -2.5088      2.00000
     26      -2.1865      2.00000
     27      -0.1704      0.00000
     28       0.0012      0.00000
     29       0.9051      0.00000
     30       1.1001      0.00000
     31       2.1296      0.00000
     32       2.4553      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -36.3843      2.00000
      2     -36.2623      2.00000
      3     -23.3543      2.00000
      4     -23.3075      2.00000
      5     -23.3045      2.00000
      6     -23.2797      2.00000
      7     -23.2716      2.00000
      8     -18.9485      2.00000
      9     -18.7690      2.00000
     10     -18.4428      2.00000
     11     -18.4352      2.00000
     12     -18.2681      2.00000
     13     -18.2282      2.00000
     14     -14.3679      2.00000
     15     -14.0944      2.00000
     16     -12.8182      2.00000
     17      -9.2024      2.00000
     18      -6.5912      2.00000
     19      -5.0481      2.00000
     20      -4.5805      2.00000
     21      -3.9172      2.00000
     22      -3.3119      2.00000
     23      -3.2082      2.00000
     24      -2.5376      2.00000
     25      -2.5039      2.00000
     26      -2.2431      2.00000
     27      -0.0511      0.00000
     28      -0.0144      0.00000
     29       0.9139      0.00000
     30       0.9749      0.00000
     31       2.1106      0.00000
     32       2.4760      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -36.4229      2.00000
      2     -36.2803      2.00000
      3     -23.3220      2.00000
      4     -23.3174      2.00000
      5     -23.3032      2.00000
      6     -23.2904      2.00000
      7     -23.2886      2.00000
      8     -18.9427      2.00000
      9     -18.3856      2.00000
     10     -18.3169      2.00000
     11     -18.2762      2.00000
     12     -18.2150      2.00000
     13     -18.1878      2.00000
     14     -15.4403      2.00000
     15     -14.4853      2.00000
     16     -13.0038      2.00000
     17      -8.2929      2.00000
     18      -4.4263      2.00000
     19      -3.7120      2.00000
     20      -3.6299      2.00000
     21      -3.4693      2.00000
     22      -3.0799      2.00000
     23      -2.9673      2.00000
     24      -2.8422      2.00000
     25      -2.6412      2.00000
     26      -1.7878      2.00000
     27      -1.1446      0.00000
     28       0.6570      0.00000
     29       0.7738      0.00000
     30       1.4008      0.00000
     31       1.4781      0.00000
     32       1.8156      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -36.4184      2.00000
      2     -36.2780      2.00000
      3     -23.3254      2.00000
      4     -23.3153      2.00000
      5     -23.3010      2.00000
      6     -23.2918      2.00000
      7     -23.2878      2.00000
      8     -18.9285      2.00000
      9     -18.4427      2.00000
     10     -18.3438      2.00000
     11     -18.2804      2.00000
     12     -18.2357      2.00000
     13     -18.1935      2.00000
     14     -15.3456      2.00000
     15     -14.4253      2.00000
     16     -12.9755      2.00000
     17      -8.3196      2.00000
     18      -4.5484      2.00000
     19      -4.1194      2.00000
     20      -3.9091      2.00000
     21      -3.5288      2.00000
     22      -3.2749      2.00000
     23      -3.0059      2.00000
     24      -2.8550      2.00000
     25      -2.6443      2.00000
     26      -1.6066      1.99894
     27      -1.0004      0.00000
     28       0.8107      0.00000
     29       1.0195      0.00000
     30       1.2451      0.00000
     31       1.4758      0.00000
     32       2.0234      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -36.4122      2.00000
      2     -36.2750      2.00000
      3     -23.3302      2.00000
      4     -23.3128      2.00000
      5     -23.2989      2.00000
      6     -23.2927      2.00000
      7     -23.2861      2.00000
      8     -18.9118      2.00000
      9     -18.5151      2.00000
     10     -18.3786      2.00000
     11     -18.3078      2.00000
     12     -18.2419      2.00000
     13     -18.2009      2.00000
     14     -15.2098      2.00000
     15     -14.3456      2.00000
     16     -12.9405      2.00000
     17      -8.3827      2.00000
     18      -4.9834      2.00000
     19      -4.4509      2.00000
     20      -4.0040      2.00000
     21      -3.6471      2.00000
     22      -3.4282      2.00000
     23      -3.0371      2.00000
     24      -2.8522      2.00000
     25      -2.6294      2.00000
     26      -1.3942      0.00630
     27      -1.0487      0.00000
     28       0.7484      0.00000
     29       1.0477      0.00000
     30       1.3037      0.00000
     31       1.8147      0.00000
     32       1.9755      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -36.4051      2.00000
      2     -36.2717      2.00000
      3     -23.3359      2.00000
      4     -23.3107      2.00000
      5     -23.2988      2.00000
      6     -23.2912      2.00000
      7     -23.2833      2.00000
      8     -18.8983      2.00000
      9     -18.5942      2.00000
     10     -18.4128      2.00000
     11     -18.3421      2.00000
     12     -18.2446      2.00000
     13     -18.2092      2.00000
     14     -15.0409      2.00000
     15     -14.2577      2.00000
     16     -12.9046      2.00000
     17      -8.5014      2.00000
     18      -5.4734      2.00000
     19      -4.7405      2.00000
     20      -4.0896      2.00000
     21      -3.8168      2.00000
     22      -3.3790      2.00000
     23      -3.0883      2.00000
     24      -2.8484      2.00000
     25      -2.6030      2.00000
     26      -1.2846      0.00000
     27      -1.1287      0.00000
     28       0.5406      0.00000
     29       1.0763      0.00000
     30       1.4784      0.00000
     31       1.9249      0.00000
     32       2.1406      0.00000

 k-point    15 :       0.2778    0.0556    0.0000
  band No.  band energies     occupation 
      1     -36.3979      2.00000
      2     -36.2684      2.00000
      3     -23.3418      2.00000
      4     -23.3093      2.00000
      5     -23.3003      2.00000
      6     -23.2879      2.00000
      7     -23.2798      2.00000
      8     -18.8949      2.00000
      9     -18.6666      2.00000
     10     -18.4389      2.00000
     11     -18.3745      2.00000
     12     -18.2490      2.00000
     13     -18.2175      2.00000
     14     -14.8511      2.00000
     15     -14.1755      2.00000
     16     -12.8722      2.00000
     17      -8.6793      2.00000
     18      -5.8913      2.00000
     19      -4.9502      2.00000
     20      -4.2943      2.00000
     21      -3.8363      2.00000
     22      -3.3332      2.00000
     23      -3.1336      2.00000
     24      -2.8134      2.00000
     25      -2.5738      2.00000
     26      -1.5513      1.91292
     27      -0.8640      0.00000
     28       0.3399      0.00000
     29       1.0847      0.00000
     30       1.4872      0.00000
     31       2.0890      0.00000
     32       2.2343      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -36.3916      2.00000
      2     -36.2655      2.00000
      3     -23.3471      2.00000
      4     -23.3086      2.00000
      5     -23.3019      2.00000
      6     -23.2844      2.00000
      7     -23.2764      2.00000
      8     -18.9061      2.00000
      9     -18.7202      2.00000
     10     -18.4532      2.00000
     11     -18.4019      2.00000
     12     -18.2548      2.00000
     13     -18.2251      2.00000
     14     -14.6579      2.00000
     15     -14.1144      2.00000
     16     -12.8457      2.00000
     17      -8.8887      2.00000
     18      -6.2152      2.00000
     19      -5.0578      2.00000
     20      -4.4848      2.00000
     21      -3.8368      2.00000
     22      -3.3320      2.00000
     23      -3.1822      2.00000
     24      -2.7220      2.00000
     25      -2.5493      2.00000
     26      -1.8076      2.00000
     27      -0.5703      0.00000
     28       0.1840      0.00000
     29       1.0592      0.00000
     30       1.3747      0.00000
     31       2.1558      0.00000
     32       2.3460      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -36.3868      2.00000
      2     -36.2634      2.00000
      3     -23.3510      2.00000
      4     -23.3084      2.00000
      5     -23.3031      2.00000
      6     -23.2816      2.00000
      7     -23.2738      2.00000
      8     -18.9261      2.00000
      9     -18.7514      2.00000
     10     -18.4569      2.00000
     11     -18.4226      2.00000
     12     -18.2603      2.00000
     13     -18.2312      2.00000
     14     -14.4862      2.00000
     15     -14.0863      2.00000
     16     -12.8270      2.00000
     17      -9.0758      2.00000
     18      -6.4389      2.00000
     19      -5.0842      2.00000
     20      -4.6172      2.00000
     21      -3.8619      2.00000
     22      -3.3315      2.00000
     23      -3.2377      2.00000
     24      -2.6198      2.00000
     25      -2.5333      2.00000
     26      -2.0013      2.00000
     27      -0.2765      0.00000
     28       0.0779      0.00000
     29       1.0309      0.00000
     30       1.2093      0.00000
     31       2.1216      0.00000
     32       2.3656      0.00000

 k-point    18 :       0.4444    0.0556    0.0000
  band No.  band energies     occupation 
      1     -36.3843      2.00000
      2     -36.2623      2.00000
      3     -23.3531      2.00000
      4     -23.3083      2.00000
      5     -23.3038      2.00000
      6     -23.2800      2.00000
      7     -23.2723      2.00000
      8     -18.9409      2.00000
      9     -18.7650      2.00000
     10     -18.4549      2.00000
     11     -18.4350      2.00000
     12     -18.2636      2.00000
     13     -18.2346      2.00000
     14     -14.3738      2.00000
     15     -14.0880      2.00000
     16     -12.8172      2.00000
     17      -9.1861      2.00000
     18      -6.5543      2.00000
     19      -5.0773      2.00000
     20      -4.6830      2.00000
     21      -3.8929      2.00000
     22      -3.3237      2.00000
     23      -3.2735      2.00000
     24      -2.5558      2.00000
     25      -2.5267      2.00000
     26      -2.1067      2.00000
     27      -0.0615      0.00000
     28       0.0325      0.00000
     29       0.9936      0.00000
     30       1.0707      0.00000
     31       2.0928      0.00000
     32       2.4427      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -36.4131      2.00000
      2     -36.2755      2.00000
      3     -23.3288      2.00000
      4     -23.3139      2.00000
      5     -23.2986      2.00000
      6     -23.2931      2.00000
      7     -23.2862      2.00000
      8     -18.9139      2.00000
      9     -18.4957      2.00000
     10     -18.3924      2.00000
     11     -18.2876      2.00000
     12     -18.2408      2.00000
     13     -18.2055      2.00000
     14     -15.2318      2.00000
     15     -14.3578      2.00000
     16     -12.9456      2.00000
     17      -8.3691      2.00000
     18      -4.7937      2.00000
     19      -4.5599      2.00000
     20      -4.0357      2.00000
     21      -3.5164      2.00000
     22      -3.3106      2.00000
     23      -3.2172      2.00000
     24      -2.8446      2.00000
     25      -2.6520      2.00000
     26      -1.4215      0.05006
     27      -0.9730      0.00000
     28       0.9136      0.00000
     29       1.0543      0.00000
     30       1.3790      0.00000
     31       1.5174      0.00000
     32       1.8918      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -36.4067      2.00000
      2     -36.2724      2.00000
      3     -23.3332      2.00000
      4     -23.3126      2.00000
      5     -23.2970      2.00000
      6     -23.2937      2.00000
      7     -23.2836      2.00000
      8     -18.8996      2.00000
      9     -18.5604      2.00000
     10     -18.4392      2.00000
     11     -18.3101      2.00000
     12     -18.2418      2.00000
     13     -18.2184      2.00000
     14     -15.0812      2.00000
     15     -14.2767      2.00000
     16     -12.9118      2.00000
     17      -8.4635      2.00000
     18      -5.2028      2.00000
     19      -4.9061      2.00000
     20      -4.0698      2.00000
     21      -3.6324      2.00000
     22      -3.4082      2.00000
     23      -3.2876      2.00000
     24      -2.8413      2.00000
     25      -2.6297      2.00000
     26      -1.2024      0.00000
     27      -1.0511      0.00000
     28       0.6889      0.00000
     29       1.2519      0.00000
     30       1.5522      0.00000
     31       1.6411      0.00000
     32       1.8700      0.00000

 k-point    21 :       0.2222    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -36.3998      2.00000
      2     -36.2692      2.00000
      3     -23.3383      2.00000
      4     -23.3115      2.00000
      5     -23.2979      2.00000
      6     -23.2913      2.00000
      7     -23.2803      2.00000
      8     -18.8910      2.00000
      9     -18.6295      2.00000
     10     -18.4720      2.00000
     11     -18.3413      2.00000
     12     -18.2464      2.00000
     13     -18.2273      2.00000
     14     -14.9038      2.00000
     15     -14.1942      2.00000
     16     -12.8790      2.00000
     17      -8.6125      2.00000
     18      -5.6524      2.00000
     19      -5.0869      2.00000
     20      -4.2351      2.00000
     21      -3.7997      2.00000
     22      -3.3978      2.00000
     23      -3.2673      2.00000
     24      -2.8406      2.00000
     25      -2.6004      2.00000
     26      -1.2496      0.00000
     27      -0.9235      0.00000
     28       0.4848      0.00000
     29       1.3671      0.00000
     30       1.4633      0.00000
     31       1.7854      0.00000
     32       2.1552      0.00000

 k-point    22 :       0.2778    0.1111    0.0000
  band No.  band energies     occupation 
      1     -36.3932      2.00000
      2     -36.2662      2.00000
      3     -23.3432      2.00000
      4     -23.3109      2.00000
      5     -23.2995      2.00000
      6     -23.2878      2.00000
      7     -23.2773      2.00000
      8     -18.8930      2.00000
      9     -18.6898      2.00000
     10     -18.4896      2.00000
     11     -18.3744      2.00000
     12     -18.2540      2.00000
     13     -18.2333      2.00000
     14     -14.7141      2.00000
     15     -14.1247      2.00000
     16     -12.8506      2.00000
     17      -8.8038      2.00000
     18      -6.0203      2.00000
     19      -5.1793      2.00000
     20      -4.4954      2.00000
     21      -3.8458      2.00000
     22      -3.4293      2.00000
     23      -3.2219      2.00000
     24      -2.8014      2.00000
     25      -2.5748      2.00000
     26      -1.4666      0.49263
     27      -0.6405      0.00000
     28       0.3286      0.00000
     29       1.3224      0.00000
     30       1.4164      0.00000
     31       1.9375      0.00000
     32       2.2889      0.00000

 k-point    23 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1     -36.3878      2.00000
      2     -36.2638      2.00000
      3     -23.3473      2.00000
      4     -23.3107      2.00000
      5     -23.3008      2.00000
      6     -23.2842      2.00000
      7     -23.2751      2.00000
      8     -18.9056      2.00000
      9     -18.7313      2.00000
     10     -18.4952      2.00000
     11     -18.4035      2.00000
     12     -18.2600      2.00000
     13     -18.2392      2.00000
     14     -14.5325      2.00000
     15     -14.0821      2.00000
     16     -12.8286      2.00000
     17      -8.9980      2.00000
     18      -6.2871      2.00000
     19      -5.2091      2.00000
     20      -4.7150      2.00000
     21      -3.8603      2.00000
     22      -3.4501      2.00000
     23      -3.2451      2.00000
     24      -2.7109      2.00000
     25      -2.5569      2.00000
     26      -1.6674      2.00000
     27      -0.3480      0.00000
     28       0.2229      0.00000
     29       1.2040      0.00000
     30       1.4180      0.00000
     31       1.9618      0.00000
     32       2.3303      0.00000

 k-point    24 :       0.3889    0.1111    0.0000
  band No.  band energies     occupation 
      1     -36.3843      2.00000
      2     -36.2622      2.00000
      3     -23.3499      2.00000
      4     -23.3107      2.00000
      5     -23.3017      2.00000
      6     -23.2813      2.00000
      7     -23.2740      2.00000
      8     -18.9205      2.00000
      9     -18.7532      2.00000
     10     -18.4943      2.00000
     11     -18.4238      2.00000
     12     -18.2630      2.00000
     13     -18.2446      2.00000
     14     -14.3879      2.00000
     15     -14.0728      2.00000
     16     -12.8146      2.00000
     17      -9.1434      2.00000
     18      -6.4490      2.00000
     19      -5.2102      2.00000
     20      -4.8489      2.00000
     21      -3.8582      2.00000
     22      -3.4839      2.00000
     23      -3.2740      2.00000
     24      -2.6285      2.00000
     25      -2.5469      2.00000
     26      -1.8067      2.00000
     27      -0.0948      0.00000
     28       0.1697      0.00000
     29       1.0792      0.00000
     30       1.4012      0.00000
     31       1.9788      0.00000
     32       2.2384      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -36.3831      2.00000
      2     -36.2617      2.00000
      3     -23.3509      2.00000
      4     -23.3107      2.00000
      5     -23.3020      2.00000
      6     -23.2802      2.00000
      7     -23.2737      2.00000
      8     -18.9270      2.00000
      9     -18.7599      2.00000
     10     -18.4931      2.00000
     11     -18.4312      2.00000
     12     -18.2637      2.00000
     13     -18.2471      2.00000
     14     -14.3269      2.00000
     15     -14.0789      2.00000
     16     -12.8098      2.00000
     17      -9.1973      2.00000
     18      -6.5033      2.00000
     19      -5.2088      2.00000
     20      -4.8916      2.00000
     21      -3.8523      2.00000
     22      -3.5085      2.00000
     23      -3.2799      2.00000
     24      -2.5971      2.00000
     25      -2.5434      2.00000
     26      -1.8566      2.00000
     27       0.0068      0.00000
     28       0.1693      0.00000
     29       1.0064      0.00000
     30       1.3933      0.00000
     31       1.9918      0.00000
     32       2.1925      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -36.4004      2.00000
      2     -36.2695      2.00000
      3     -23.3366      2.00000
      4     -23.3127      2.00000
      5     -23.2952      2.00000
      6     -23.2944      2.00000
      7     -23.2804      2.00000
      8     -18.8897      2.00000
      9     -18.6088      2.00000
     10     -18.4917      2.00000
     11     -18.3249      2.00000
     12     -18.2495      2.00000
     13     -18.2314      2.00000
     14     -14.9218      2.00000
     15     -14.2007      2.00000
     16     -12.8813      2.00000
     17      -8.5888      2.00000
     18      -5.4391      2.00000
     19      -5.2856      2.00000
     20      -4.1673      2.00000
     21      -3.7804      2.00000
     22      -3.4674      2.00000
     23      -3.3254      2.00000
     24      -2.8464      2.00000
     25      -2.6090      2.00000
     26      -1.1149      0.00000
     27      -0.9377      0.00000
     28       0.5755      0.00000
     29       1.3501      0.00000
     30       1.5481      0.00000
     31       1.7935      0.00000
     32       1.9912      0.00000

 k-point    27 :       0.2222    0.1667    0.0000
  band No.  band energies     occupation 
      1     -36.3941      2.00000
      2     -36.2666      2.00000
      3     -23.3401      2.00000
      4     -23.3131      2.00000
      5     -23.2963      2.00000
      6     -23.2917      2.00000
      7     -23.2776      2.00000
      8     -18.8854      2.00000
      9     -18.6597      2.00000
     10     -18.5245      2.00000
     11     -18.3499      2.00000
     12     -18.2675      2.00000
     13     -18.2332      2.00000
     14     -14.7435      2.00000
     15     -14.1302      2.00000
     16     -12.8527      2.00000
     17      -8.7539      2.00000
     18      -5.8008      2.00000
     19      -5.4078      2.00000
     20      -4.3935      2.00000
     21      -3.9443      2.00000
     22      -3.4968      2.00000
     23      -3.2403      2.00000
     24      -2.8524      2.00000
     25      -2.5854      2.00000
     26      -1.2159      0.00000
     27      -0.6701      0.00000
     28       0.4738      0.00000
     29       1.2060      0.00000
     30       1.6745      0.00000
     31       1.8510      0.00000
     32       2.2812      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -36.3885      2.00000
      2     -36.2641      2.00000
      3     -23.3433      2.00000
      4     -23.3136      2.00000
      5     -23.2975      2.00000
      6     -23.2881      2.00000
      7     -23.2758      2.00000
      8     -18.8879      2.00000
      9     -18.7044      2.00000
     10     -18.5395      2.00000
     11     -18.3793      2.00000
     12     -18.2807      2.00000
     13     -18.2355      2.00000
     14     -14.5628      2.00000
     15     -14.0787      2.00000
     16     -12.8288      2.00000
     17      -8.9350      2.00000
     18      -6.0959      2.00000
     19      -5.4532      2.00000
     20      -4.6795      2.00000
     21      -3.9865      2.00000
     22      -3.5123      2.00000
     23      -3.2092      2.00000
     24      -2.8132      2.00000
     25      -2.5676      2.00000
     26      -1.3657      0.00040
     27      -0.3845      0.00000
     28       0.3972      0.00000
     29       1.1443      0.00000
     30       1.6552      0.00000
     31       1.8884      0.00000
     32       2.3992      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -36.3843      2.00000
      2     -36.2622      2.00000
      3     -23.3457      2.00000
      4     -23.3141      2.00000
      5     -23.2984      2.00000
      6     -23.2843      2.00000
      7     -23.2753      2.00000
      8     -18.8949      2.00000
      9     -18.7347      2.00000
     10     -18.5445      2.00000
     11     -18.4049      2.00000
     12     -18.2877      2.00000
     13     -18.2391      2.00000
     14     -14.4025      2.00000
     15     -14.0571      2.00000
     16     -12.8116      2.00000
     17      -9.0923      2.00000
     18      -6.2911      2.00000
     19      -5.4696      2.00000
     20      -4.9076      2.00000
     21      -3.9475      2.00000
     22      -3.5641      2.00000
     23      -3.2271      2.00000
     24      -2.7351      2.00000
     25      -2.5588      2.00000
     26      -1.5066      1.34453
     27      -0.1222      0.00000
     28       0.3581      0.00000
     29       1.0975      0.00000
     30       1.6581      0.00000
     31       1.8532      0.00000
     32       2.3725      0.00000

 k-point    30 :       0.3889    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -36.3821      2.00000
      2     -36.2612      2.00000
      3     -23.3470      2.00000
      4     -23.3144      2.00000
      5     -23.2989      2.00000
      6     -23.2813      2.00000
      7     -23.2760      2.00000
      8     -18.9010      2.00000
      9     -18.7489      2.00000
     10     -18.5455      2.00000
     11     -18.4197      2.00000
     12     -18.2902      2.00000
     13     -18.2418      2.00000
     14     -14.2962      2.00000
     15     -14.0627      2.00000
     16     -12.8026      2.00000
     17      -9.1842      2.00000
     18      -6.3869      2.00000
     19      -5.4750      2.00000
     20      -5.0300      2.00000
     21      -3.8623      2.00000
     22      -3.6585      2.00000
     23      -3.2384      2.00000
     24      -2.6772      2.00000
     25      -2.5578      2.00000
     26      -1.5902      1.99508
     27       0.0434      0.00000
     28       0.3587      0.00000
     29       1.0439      0.00000
     30       1.7050      0.00000
     31       1.7886      0.00000
     32       2.3026      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -36.3887      2.00000
      2     -36.2642      2.00000
      3     -23.3414      2.00000
      4     -23.3150      2.00000
      5     -23.2947      2.00000
      6     -23.2912      2.00000
      7     -23.2760      2.00000
      8     -18.8810      2.00000
      9     -18.6878      2.00000
     10     -18.5630      2.00000
     11     -18.3646      2.00000
     12     -18.2953      2.00000
     13     -18.2331      2.00000
     14     -14.5733      2.00000
     15     -14.0775      2.00000
     16     -12.8288      2.00000
     17      -8.9105      2.00000
     18      -5.9581      2.00000
     19      -5.6229      2.00000
     20      -4.6233      2.00000
     21      -4.0914      2.00000
     22      -3.5126      2.00000
     23      -3.1841      2.00000
     24      -2.8643      2.00000
     25      -2.5707      2.00000
     26      -1.2438      0.00000
     27      -0.3954      0.00000
     28       0.5040      0.00000
     29       1.0480      0.00000
     30       1.6381      0.00000
     31       2.0114      0.00000
     32       2.5159      0.00000

 k-point    32 :       0.2778    0.2222    0.0000
  band No.  band energies     occupation 
      1     -36.3843      2.00000
      2     -36.2622      2.00000
      3     -23.3423      2.00000
      4     -23.3169      2.00000
      5     -23.2945      2.00000
      6     -23.2883      2.00000
      7     -23.2759      2.00000
      8     -18.8767      2.00000
      9     -18.7147      2.00000
     10     -18.5858      2.00000
     11     -18.3842      2.00000
     12     -18.3142      2.00000
     13     -18.2344      2.00000
     14     -14.4114      2.00000
     15     -14.0475      2.00000
     16     -12.8097      2.00000
     17      -9.0573      2.00000
     18      -6.1196      2.00000
     19      -5.7144      2.00000
     20      -4.9084      2.00000
     21      -4.0873      2.00000
     22      -3.5470      2.00000
     23      -3.1576      2.00000
     24      -2.8384      2.00000
     25      -2.5650      2.00000
     26      -1.3234      0.00000
     27      -0.1355      0.00000
     28       0.5401      0.00000
     29       1.0150      0.00000
     30       1.5457      0.00000
     31       2.0452      0.00000
     32       2.5729      0.00000

 k-point    33 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1     -36.3815      2.00000
      2     -36.2609      2.00000
      3     -23.3427      2.00000
      4     -23.3183      2.00000
      5     -23.2948      2.00000
      6     -23.2845      2.00000
      7     -23.2773      2.00000
      8     -18.8726      2.00000
      9     -18.7350      2.00000
     10     -18.5967      2.00000
     11     -18.4023      2.00000
     12     -18.3221      2.00000
     13     -18.2363      2.00000
     14     -14.2811      2.00000
     15     -14.0467      2.00000
     16     -12.7975      2.00000
     17      -9.1634      2.00000
     18      -6.2306      2.00000
     19      -5.7319      2.00000
     20      -5.1401      2.00000
     21      -3.9942      2.00000
     22      -3.6294      2.00000
     23      -3.1596      2.00000
     24      -2.7834      2.00000
     25      -2.5694      2.00000
     26      -1.4028      0.01276
     27       0.0573      0.00000
     28       0.5654      0.00000
     29       1.0384      0.00000
     30       1.5428      0.00000
     31       1.9392      0.00000
     32       2.6090      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -36.3805      2.00000
      2     -36.2605      2.00000
      3     -23.3428      2.00000
      4     -23.3188      2.00000
      5     -23.2949      2.00000
      6     -23.2817      2.00000
      7     -23.2792      2.00000
      8     -18.8707      2.00000
      9     -18.7427      2.00000
     10     -18.5999      2.00000
     11     -18.4096      2.00000
     12     -18.3240      2.00000
     13     -18.2372      2.00000
     14     -14.2234      2.00000
     15     -14.0576      2.00000
     16     -12.7933      2.00000
     17      -9.2023      2.00000
     18      -6.2684      2.00000
     19      -5.7263      2.00000
     20      -5.2329      2.00000
     21      -3.9184      2.00000
     22      -3.6990      2.00000
     23      -3.1624      2.00000
     24      -2.7552      2.00000
     25      -2.5745      2.00000
     26      -1.4351      0.11501
     27       0.1292      0.00000
     28       0.5747      0.00000
     29       1.0537      0.00000
     30       1.5809      0.00000
     31       1.8532      0.00000
     32       2.6132      0.00000

 k-point    35 :       0.2778    0.2778   -0.0000
  band No.  band energies     occupation 
      1     -36.3812      2.00000
      2     -36.2608      2.00000
      3     -23.3406      2.00000
      4     -23.3203      2.00000
      5     -23.2914      2.00000
      6     -23.2877      2.00000
      7     -23.2776      2.00000
      8     -18.8593      2.00000
      9     -18.7264      2.00000
     10     -18.6214      2.00000
     11     -18.3896      2.00000
     12     -18.3405      2.00000
     13     -18.2343      2.00000
     14     -14.2768      2.00000
     15     -14.0400      2.00000
     16     -12.7957      2.00000
     17      -9.1535      2.00000
     18      -6.1217      2.00000
     19      -5.8682      2.00000
     20      -5.1911      2.00000
     21      -4.0508      2.00000
     22      -3.6076      2.00000
     23      -3.0966      2.00000
     24      -2.8547      2.00000
     25      -2.5736      2.00000
     26      -1.3364      0.00001
     27       0.0605      0.00000
     28       0.6833      0.00000
     29       0.9957      0.00000
     30       1.4689      0.00000
     31       2.0316      0.00000
     32       2.5887      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -36.3796      2.00000
      2     -36.2601      2.00000
      3     -23.3392      2.00000
      4     -23.3226      2.00000
      5     -23.2903      2.00000
      6     -23.2846      2.00000
      7     -23.2807      2.00000
      8     -18.8425      2.00000
      9     -18.7402      2.00000
     10     -18.6389      2.00000
     11     -18.3958      2.00000
     12     -18.3523      2.00000
     13     -18.2347      2.00000
     14     -14.1817      2.00000
     15     -14.0570      2.00000
     16     -12.7882      2.00000
     17      -9.2071      2.00000
     18      -6.1569      2.00000
     19      -5.8512      2.00000
     20      -5.4214      2.00000
     21      -3.9634      2.00000
     22      -3.6841      2.00000
     23      -3.0643      2.00000
     24      -2.8504      2.00000
     25      -2.5865      2.00000
     26      -1.3605      0.00023
     27       0.1688      0.00000
     28       0.7211      0.00000
     29       1.0721      0.00000
     30       1.4933      0.00000
     31       1.9244      0.00000
     32       2.6394      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -36.3789      2.00000
      2     -36.2598      2.00000
      3     -23.3372      2.00000
      4     -23.3248      2.00000
      5     -23.2861      2.00000
      6     -23.2855      2.00000
      7     -23.2839      2.00000
      8     -18.8237      2.00000
      9     -18.7488      2.00000
     10     -18.6545      2.00000
     11     -18.3896      2.00000
     12     -18.3673      2.00000
     13     -18.2343      2.00000
     14     -14.1284      2.00000
     15     -14.0788      2.00000
     16     -12.7850      2.00000
     17      -9.2218      2.00000
     18      -6.1512      2.00000
     19      -5.7747      2.00000
     20      -5.6247      2.00000
     21      -3.9331      2.00000
     22      -3.7131      2.00000
     23      -2.9929      2.00000
     24      -2.9087      2.00000
     25      -2.5951      2.00000
     26      -1.3516      0.00008
     27       0.2066      0.00000
     28       0.7547      0.00000
     29       1.1241      0.00000
     30       1.5053      0.00000
     31       1.9081      0.00000
     32       2.6187      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-23.406   0.000  -0.000   0.006   0.000   6.679  -0.000   0.000
  0.000 -23.403  -0.000   0.000   0.006  -0.000   6.677   0.000
 -0.000  -0.000 -23.413   0.000   0.000   0.000   0.000   6.682
  0.006   0.000   0.000 -23.403   0.000  -0.003  -0.000  -0.000
  0.000   0.006   0.000   0.000 -23.406  -0.000  -0.003  -0.000
  6.679  -0.000   0.000  -0.003  -0.000   2.799   0.000  -0.000
 -0.000   6.677   0.000  -0.000  -0.003   0.000   2.799  -0.000
  0.000   0.000   6.682  -0.000  -0.000  -0.000  -0.000   2.798
 -0.003  -0.000  -0.000   6.677  -0.000   0.000   0.000   0.000
 -0.000  -0.003  -0.000  -0.000   6.679  -0.000   0.000   0.000
  0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000   0.001
 -0.000   0.001  -0.000   0.000   0.001  -0.000   0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002
  0.001   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000
 -0.000   0.002  -0.000   0.000   0.001  -0.000   0.002  -0.000
  0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.003
  0.001   0.000   0.000   0.002  -0.000  -0.001  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   2.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.667   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.667   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.667   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.215   0.859  10.047  12.122
    2        1.482   2.287   0.025   3.793
    3        1.457   2.381   0.020   3.858
    4        1.253   2.301   0.000   3.555
    5        2.022   5.784   0.234   8.039
    6        2.040   5.752   0.294   8.085
--------------------------------------------------
tot          9.469  19.364  10.619  39.452
 
    CHARGE:  cpu time    5.9112: real time    5.9275
    FORLOC:  cpu time    0.1214: real time    0.1218
    FORNL :  cpu time   11.7381: real time   11.7737
    STRESS:  cpu time   35.9447: real time   36.0469
    FORCOR:  cpu time    1.0006: real time    1.0048
    FORHAR:  cpu time    0.3125: real time    0.3133
    OFIELD:  cpu time    0.0016: real time    0.0016

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

         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)   -0.93687

 E6    (eV) :    -0.3575
 E8    (eV) :    -0.5794
 % E8        : 61.85
    FORVDW:  cpu time    0.0459: real time    0.0473

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    56.77423    56.77423    56.77423
  Ewald   30723.18034 30723.18034-32942.89936    -0.00000     0.00000    -0.00000
  Hartree 31699.80588 31699.80588-31067.11119     0.00000    -0.00000     0.00000
  E(xc)    -211.78127  -211.78127  -212.05180    -0.00000    -0.00000     0.00000
  Local  -63092.65655-63092.65657 63344.70272    -0.00002    -0.00000     0.00000
  n-local    37.60642    36.45299    37.69117     2.24976     0.43326     2.48590
  augment   178.92712   178.92716   178.93674     0.00003    -0.00001     0.00001
  Kinetic   604.26613   615.22285   604.64845   -16.18221    -2.03563    -4.88783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.03143    -1.03143    -0.73520     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00748    -0.00748    -0.04423    -0.00000     0.00000    -0.00000
  in kB      -0.02252    -0.02252    -0.13308    -0.00000     0.00000    -0.00000
  external pressure =       -0.06 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
 -----------------------------------------------------------------------------------------------
   -.558E-07 -.252E-06 -.173E+04   0.563E-07 -.118E-07 0.173E+04   0.133E-16 -.544E-16 0.132E+01   0.294E-04 -.170E-04 0.703E-01
   -.773E-06 0.469E-06 -.128E+04   -.172E-06 0.338E-07 0.129E+04   -.582E-17 -.224E-17 -.264E+01   -.140E-03 0.810E-04 -.187E-01
   0.748E-06 -.495E-06 -.146E+03   0.164E-06 -.300E-07 0.145E+03   -.731E-17 0.146E-16 0.886E+00   0.144E-03 -.833E-04 0.630E-01
   -.132E-05 0.758E-06 0.663E+03   -.320E-06 0.208E-06 -.663E+03   -.555E-16 0.430E-19 0.509E-01   -.651E-03 0.376E-03 0.100E+00
   -.976E-08 0.537E-08 0.552E+03   0.173E-07 -.757E-08 -.554E+03   -.969E-18 0.194E-17 0.229E+01   0.141E-04 -.814E-05 0.192E+00
   0.137E-05 -.746E-06 0.196E+04   0.255E-06 -.192E-06 -.195E+04   0.305E-16 -.556E-17 -.657E+01   0.118E-02 -.681E-03 0.165E+00
 -----------------------------------------------------------------------------------------------
   -.383E-07 -.261E-06 0.413E+01   -.161E-13 0.865E-14 0.455E-12   -.258E-16 -.456E-16 -.467E+01   0.576E-03 -.333E-03 0.572E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000     23.40573        -0.000000      0.000000      0.008070
      1.97506      1.14030     24.92478        -0.000000      0.000000      0.006154
     -0.00000      2.28060     21.59988         0.000000      0.000000      0.003121
      1.97506      1.14030     17.88755        -0.000000     -0.000000     -0.007515
     -0.00000      0.00000     19.44204         0.000000     -0.000000     -0.007692
     -0.00000      2.28060     16.73830         0.000000      0.000000     -0.002139
 -----------------------------------------------------------------------------------
    total drift:                                0.000576     -0.000333      0.035651


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.07512077 eV

  energy  without entropy=      -27.07197174  energy(sigma->0) =      -27.07354625
 


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


    POTLOK:  cpu time    1.4050: real time    1.4084


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


     LOOP+:  cpu time  531.6970: real time  533.2837
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.215   0.859  10.047  12.122
    2        1.482   2.287   0.025   3.793
    3        1.457   2.381   0.020   3.858
    4        1.253   2.301   0.000   3.555
    5        2.022   5.784   0.234   8.039
    6        2.040   5.752   0.294   8.085
--------------------------------------------------
tot          9.469  19.364  10.619  39.452
 

 total amount of memory used by VASP MPI-rank0   172083. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       5455. kBytes
   fftplans  :      18873. kBytes
   grid      :      48801. kBytes
   one-center:         93. kBytes
   wavefun   :      68861. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      544.153
                            User time (sec):      538.141
                          System time (sec):        6.012
                         Elapsed time (sec):      546.368
  
                   Maximum memory used (kb):      280072.
                   Average memory used (kb):           0.
  
                          Minor page faults:       349117
                          Major page faults:            0
                 Voluntary context switches:          688
