 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2025.10.16  20:20:20
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    4 groups


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


 INCAR:
[PAW/POTCAR startup payload omitted from public export; identifiers only:]
TITEL = PAW_PBE Sn_d 06Sep2000
ZVAL = 14.000
TITEL = PAW_PBE Se 06Sep2000
ZVAL = 6.000
 Dimension of arrays:
   k-points           NKPTS =    150   k-points in BZ     NKDIM =    150   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 =  94080
   max r-space proj   IRMAX =   5801   max aug-charges    IRDMAX=  18060
   dimension x,y,z NGX =    28 NGY =   28 NGZ =  120
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=  240
   support grid    NGXF=    56 NGYF=   56 NGZF=  240
   ions per type =               1   2
   NGX,Y,Z   is equivalent  to a cutoff of  12.09, 12.09, 10.89 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.18, 24.18, 21.78 a.u.

 SYSTEM =  SnS2                                    
 POSCAR =  "Sn1 Se2"                               

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =     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  =  400.0 eV  29.40 Ry    5.42 a.u.   6.28  6.28 29.88*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  446.8 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  4; NELMDL=  0     # 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
 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=  -0.339E-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     =   0.10;   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 =  0.12E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      78.40       529.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.785687  1.484733  8.398927  0.617304
  Thomas-Fermi vector in A             =   1.890073
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      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            7
 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  :      400.00
  volume of cell :      235.21
      direct lattice vectors                 reciprocal lattice vectors
     3.850052672  0.000000000  0.000000000     0.259736706  0.149959057 -0.000000000
    -1.925026336  3.334243420  0.000000000    -0.000000000  0.299918115 -0.000000000
     0.000000000  0.000000000 18.322532177     0.000000000  0.000000000  0.054577609

  length of vectors
     3.850052672  3.850052672 18.322532177     0.299918115  0.299918115  0.054577609


 
 k-points in units of 2pi/SCALE and weight: K-Path Generated by VASPKIT.            
   0.00000000  0.00000000  0.00000000       0.007
   0.00265037  0.00153019 -0.00000000       0.007
   0.00530075  0.00306039 -0.00000000       0.007
   0.00795112  0.00459058 -0.00000000       0.007
   0.01060150  0.00612078 -0.00000000       0.007
   0.01325187  0.00765097 -0.00000000       0.007
   0.01590225  0.00918117 -0.00000000       0.007
   0.01855262  0.01071136 -0.00000000       0.007
   0.02120300  0.01224156 -0.00000000       0.007
   0.02385337  0.01377175 -0.00000000       0.007
   0.02650375  0.01530194 -0.00000000       0.007
   0.02915412  0.01683214 -0.00000000       0.007
   0.03180449  0.01836233 -0.00000000       0.007
   0.03445487  0.01989253 -0.00000000       0.007
   0.03710524  0.02142272 -0.00000000       0.007
   0.03975562  0.02295292 -0.00000000       0.007
   0.04240599  0.02448311 -0.00000000       0.007
   0.04505637  0.02601331 -0.00000000       0.007
   0.04770674  0.02754350 -0.00000000       0.007
   0.05035712  0.02907369 -0.00000000       0.007
   0.05300749  0.03060389 -0.00000000       0.007
   0.05565787  0.03213408 -0.00000000       0.007
   0.05830824  0.03366428 -0.00000000       0.007
   0.06095861  0.03519447 -0.00000000       0.007
   0.06360899  0.03672467 -0.00000000       0.007
   0.06625936  0.03825486 -0.00000000       0.007
   0.06890974  0.03978506 -0.00000000       0.007
   0.07156011  0.04131525 -0.00000000       0.007
   0.07421049  0.04284544 -0.00000000       0.007
   0.07686086  0.04437564 -0.00000000       0.007
   0.07951124  0.04590583 -0.00000000       0.007
   0.08216161  0.04743603 -0.00000000       0.007
   0.08481199  0.04896622 -0.00000000       0.007
   0.08746236  0.05049642 -0.00000000       0.007
   0.09011273  0.05202661 -0.00000000       0.007
   0.09276311  0.05355681 -0.00000000       0.007
   0.09541348  0.05508700 -0.00000000       0.007
   0.09806386  0.05661720 -0.00000000       0.007
   0.10071423  0.05814739 -0.00000000       0.007
   0.10336461  0.05967758 -0.00000000       0.007
   0.10601498  0.06120778 -0.00000000       0.007
   0.10866536  0.06273797 -0.00000000       0.007
   0.11131573  0.06426817 -0.00000000       0.007
   0.11396611  0.06579836 -0.00000000       0.007
   0.11661648  0.06732856 -0.00000000       0.007
   0.11926685  0.06885875 -0.00000000       0.007
   0.12191723  0.07038895 -0.00000000       0.007
   0.12456760  0.07191914 -0.00000000       0.007
   0.12721798  0.07344933 -0.00000000       0.007
   0.12986835  0.07497953 -0.00000000       0.007
   0.12986835  0.07497953 -0.00000000       0.007
   0.12898489  0.07650972 -0.00000000       0.007
   0.12810144  0.07803992 -0.00000000       0.007
   0.12721798  0.07957011 -0.00000000       0.007
   0.12633452  0.08110031 -0.00000000       0.007
   0.12545106  0.08263050 -0.00000000       0.007
   0.12456760  0.08416070 -0.00000000       0.007
   0.12368415  0.08569089 -0.00000000       0.007
   0.12280069  0.08722108 -0.00000000       0.007
   0.12191723  0.08875128 -0.00000000       0.007
   0.12103377  0.09028147 -0.00000000       0.007
   0.12015031  0.09181167 -0.00000000       0.007
   0.11926685  0.09334186 -0.00000000       0.007
   0.11838340  0.09487206 -0.00000000       0.007
   0.11749994  0.09640225 -0.00000000       0.007
   0.11661648  0.09793245 -0.00000000       0.007
   0.11573302  0.09946264 -0.00000000       0.007
   0.11484956  0.10099283 -0.00000000       0.007
   0.11396611  0.10252303 -0.00000000       0.007
   0.11308265  0.10405322 -0.00000000       0.007
   0.11219919  0.10558342 -0.00000000       0.007
   0.11131573  0.10711361 -0.00000000       0.007
   0.11043227  0.10864381 -0.00000000       0.007
   0.10954881  0.11017400 -0.00000000       0.007
   0.10866536  0.11170420 -0.00000000       0.007
   0.10778190  0.11323439 -0.00000000       0.007
   0.10689844  0.11476458 -0.00000000       0.007
   0.10601498  0.11629478 -0.00000000       0.007
   0.10513152  0.11782497 -0.00000000       0.007
   0.10424807  0.11935517 -0.00000000       0.007
   0.10336461  0.12088536 -0.00000000       0.007
   0.10248115  0.12241556 -0.00000000       0.007
   0.10159769  0.12394575 -0.00000000       0.007
   0.10071423  0.12547595 -0.00000000       0.007
   0.09983077  0.12700614 -0.00000000       0.007
   0.09894732  0.12853633 -0.00000000       0.007
   0.09806386  0.13006653 -0.00000000       0.007
   0.09718040  0.13159672 -0.00000000       0.007
   0.09629694  0.13312692 -0.00000000       0.007
   0.09541348  0.13465711 -0.00000000       0.007
   0.09453003  0.13618731 -0.00000000       0.007
   0.09364657  0.13771750 -0.00000000       0.007
   0.09276311  0.13924770 -0.00000000       0.007
   0.09187965  0.14077789 -0.00000000       0.007
   0.09099619  0.14230808 -0.00000000       0.007
   0.09011273  0.14383828 -0.00000000       0.007
   0.08922928  0.14536847 -0.00000000       0.007
   0.08834582  0.14689867 -0.00000000       0.007
   0.08746236  0.14842886 -0.00000000       0.007
   0.08657890  0.14995906 -0.00000000       0.007
   0.08657890  0.14995906 -0.00000000       0.007
   0.08481199  0.14689867 -0.00000000       0.007
   0.08304507  0.14383828 -0.00000000       0.007
   0.08127815  0.14077789 -0.00000000       0.007
   0.07951124  0.13771750 -0.00000000       0.007
   0.07774432  0.13465711 -0.00000000       0.007
   0.07597740  0.13159672 -0.00000000       0.007
   0.07421049  0.12853633 -0.00000000       0.007
   0.07244357  0.12547595 -0.00000000       0.007
   0.07067665  0.12241556 -0.00000000       0.007
   0.06890974  0.11935517 -0.00000000       0.007
   0.06714282  0.11629478 -0.00000000       0.007
   0.06537591  0.11323439 -0.00000000       0.007
   0.06360899  0.11017400 -0.00000000       0.007
   0.06184207  0.10711361 -0.00000000       0.007
   0.06007516  0.10405322 -0.00000000       0.007
   0.05830824  0.10099283 -0.00000000       0.007
   0.05654132  0.09793245 -0.00000000       0.007
   0.05477441  0.09487206 -0.00000000       0.007
   0.05300749  0.09181167 -0.00000000       0.007
   0.05124057  0.08875128 -0.00000000       0.007
   0.04947366  0.08569089 -0.00000000       0.007
   0.04770674  0.08263050 -0.00000000       0.007
   0.04593983  0.07957011 -0.00000000       0.007
   0.04417291  0.07650972 -0.00000000       0.007
   0.04240599  0.07344933 -0.00000000       0.007
   0.04063908  0.07038895 -0.00000000       0.007
   0.03887216  0.06732856 -0.00000000       0.007
   0.03710524  0.06426817 -0.00000000       0.007
   0.03533833  0.06120778 -0.00000000       0.007
   0.03357141  0.05814739 -0.00000000       0.007
   0.03180449  0.05508700 -0.00000000       0.007
   0.03003758  0.05202661 -0.00000000       0.007
   0.02827066  0.04896622 -0.00000000       0.007
   0.02650375  0.04590583 -0.00000000       0.007
   0.02473683  0.04284544 -0.00000000       0.007
   0.02296991  0.03978506 -0.00000000       0.007
   0.02120300  0.03672467 -0.00000000       0.007
   0.01943608  0.03366428 -0.00000000       0.007
   0.01766916  0.03060389 -0.00000000       0.007
   0.01590225  0.02754350 -0.00000000       0.007
   0.01413533  0.02448311 -0.00000000       0.007
   0.01236841  0.02142272 -0.00000000       0.007
   0.01060150  0.01836233 -0.00000000       0.007
   0.00883458  0.01530194 -0.00000000       0.007
   0.00706767  0.01224156 -0.00000000       0.007
   0.00530075  0.00918117 -0.00000000       0.007
   0.00353383  0.00612078 -0.00000000       0.007
   0.00176692  0.00306039 -0.00000000       0.007
   0.00000000  0.00000000  0.00000000       0.007
 
 k-points in reciprocal lattice and weights: K-Path Generated by VASPKIT.            
   0.00000000  0.00000000  0.00000000       0.007
   0.01020408  0.00000000  0.00000000       0.007
   0.02040816  0.00000000  0.00000000       0.007
   0.03061224  0.00000000  0.00000000       0.007
   0.04081633  0.00000000  0.00000000       0.007
   0.05102041  0.00000000  0.00000000       0.007
   0.06122449  0.00000000  0.00000000       0.007
   0.07142857  0.00000000  0.00000000       0.007
   0.08163265  0.00000000  0.00000000       0.007
   0.09183673  0.00000000  0.00000000       0.007
   0.10204082  0.00000000  0.00000000       0.007
   0.11224490  0.00000000  0.00000000       0.007
   0.12244898  0.00000000  0.00000000       0.007
   0.13265306  0.00000000  0.00000000       0.007
   0.14285714  0.00000000  0.00000000       0.007
   0.15306122  0.00000000  0.00000000       0.007
   0.16326531  0.00000000  0.00000000       0.007
   0.17346939  0.00000000  0.00000000       0.007
   0.18367347  0.00000000  0.00000000       0.007
   0.19387755  0.00000000  0.00000000       0.007
   0.20408163  0.00000000  0.00000000       0.007
   0.21428571  0.00000000  0.00000000       0.007
   0.22448980  0.00000000  0.00000000       0.007
   0.23469388  0.00000000  0.00000000       0.007
   0.24489796  0.00000000  0.00000000       0.007
   0.25510204  0.00000000  0.00000000       0.007
   0.26530612  0.00000000  0.00000000       0.007
   0.27551020  0.00000000  0.00000000       0.007
   0.28571429  0.00000000  0.00000000       0.007
   0.29591837  0.00000000  0.00000000       0.007
   0.30612245  0.00000000  0.00000000       0.007
   0.31632653  0.00000000  0.00000000       0.007
   0.32653061  0.00000000  0.00000000       0.007
   0.33673469  0.00000000  0.00000000       0.007
   0.34693878  0.00000000  0.00000000       0.007
   0.35714286  0.00000000  0.00000000       0.007
   0.36734694  0.00000000  0.00000000       0.007
   0.37755102  0.00000000  0.00000000       0.007
   0.38775510  0.00000000  0.00000000       0.007
   0.39795918  0.00000000  0.00000000       0.007
   0.40816327  0.00000000  0.00000000       0.007
   0.41836735  0.00000000  0.00000000       0.007
   0.42857143  0.00000000  0.00000000       0.007
   0.43877551  0.00000000  0.00000000       0.007
   0.44897959  0.00000000  0.00000000       0.007
   0.45918367  0.00000000  0.00000000       0.007
   0.46938776  0.00000000  0.00000000       0.007
   0.47959184  0.00000000  0.00000000       0.007
   0.48979592  0.00000000  0.00000000       0.007
   0.50000000  0.00000000  0.00000000       0.007
   0.50000000  0.00000000  0.00000000       0.007
   0.49659864  0.00680272  0.00000000       0.007
   0.49319728  0.01360544  0.00000000       0.007
   0.48979592  0.02040816  0.00000000       0.007
   0.48639456  0.02721088  0.00000000       0.007
   0.48299320  0.03401361  0.00000000       0.007
   0.47959184  0.04081633  0.00000000       0.007
   0.47619048  0.04761905  0.00000000       0.007
   0.47278912  0.05442177  0.00000000       0.007
   0.46938776  0.06122449  0.00000000       0.007
   0.46598639  0.06802721  0.00000000       0.007
   0.46258503  0.07482993  0.00000000       0.007
   0.45918367  0.08163265  0.00000000       0.007
   0.45578231  0.08843537  0.00000000       0.007
   0.45238095  0.09523810  0.00000000       0.007
   0.44897959  0.10204082  0.00000000       0.007
   0.44557823  0.10884354  0.00000000       0.007
   0.44217687  0.11564626  0.00000000       0.007
   0.43877551  0.12244898  0.00000000       0.007
   0.43537415  0.12925170  0.00000000       0.007
   0.43197279  0.13605442  0.00000000       0.007
   0.42857143  0.14285714  0.00000000       0.007
   0.42517007  0.14965986  0.00000000       0.007
   0.42176871  0.15646259  0.00000000       0.007
   0.41836735  0.16326531  0.00000000       0.007
   0.41496599  0.17006803  0.00000000       0.007
   0.41156463  0.17687075  0.00000000       0.007
   0.40816327  0.18367347  0.00000000       0.007
   0.40476190  0.19047619  0.00000000       0.007
   0.40136054  0.19727891  0.00000000       0.007
   0.39795918  0.20408163  0.00000000       0.007
   0.39455782  0.21088435  0.00000000       0.007
   0.39115646  0.21768707  0.00000000       0.007
   0.38775510  0.22448980  0.00000000       0.007
   0.38435374  0.23129252  0.00000000       0.007
   0.38095238  0.23809524  0.00000000       0.007
   0.37755102  0.24489796  0.00000000       0.007
   0.37414966  0.25170068  0.00000000       0.007
   0.37074830  0.25850340  0.00000000       0.007
   0.36734694  0.26530612  0.00000000       0.007
   0.36394558  0.27210884  0.00000000       0.007
   0.36054422  0.27891156  0.00000000       0.007
   0.35714286  0.28571429  0.00000000       0.007
   0.35374150  0.29251701  0.00000000       0.007
   0.35034014  0.29931973  0.00000000       0.007
   0.34693878  0.30612245  0.00000000       0.007
   0.34353741  0.31292517  0.00000000       0.007
   0.34013605  0.31972789  0.00000000       0.007
   0.33673469  0.32653061  0.00000000       0.007
   0.33333333  0.33333333  0.00000000       0.007
   0.33333333  0.33333333  0.00000000       0.007
   0.32653061  0.32653061  0.00000000       0.007
   0.31972789  0.31972789  0.00000000       0.007
   0.31292517  0.31292517  0.00000000       0.007
   0.30612245  0.30612245  0.00000000       0.007
   0.29931973  0.29931973  0.00000000       0.007
   0.29251701  0.29251701  0.00000000       0.007
   0.28571429  0.28571429  0.00000000       0.007
   0.27891156  0.27891156  0.00000000       0.007
   0.27210884  0.27210884  0.00000000       0.007
   0.26530612  0.26530612  0.00000000       0.007
   0.25850340  0.25850340  0.00000000       0.007
   0.25170068  0.25170068  0.00000000       0.007
   0.24489796  0.24489796  0.00000000       0.007
   0.23809524  0.23809524  0.00000000       0.007
   0.23129252  0.23129252  0.00000000       0.007
   0.22448980  0.22448980  0.00000000       0.007
   0.21768707  0.21768707  0.00000000       0.007
   0.21088435  0.21088435  0.00000000       0.007
   0.20408163  0.20408163  0.00000000       0.007
   0.19727891  0.19727891  0.00000000       0.007
   0.19047619  0.19047619  0.00000000       0.007
   0.18367347  0.18367347  0.00000000       0.007
   0.17687075  0.17687075  0.00000000       0.007
   0.17006803  0.17006803  0.00000000       0.007
   0.16326531  0.16326531  0.00000000       0.007
   0.15646259  0.15646259  0.00000000       0.007
   0.14965986  0.14965986  0.00000000       0.007
   0.14285714  0.14285714  0.00000000       0.007
   0.13605442  0.13605442  0.00000000       0.007
   0.12925170  0.12925170  0.00000000       0.007
   0.12244898  0.12244898  0.00000000       0.007
   0.11564626  0.11564626  0.00000000       0.007
   0.10884354  0.10884354  0.00000000       0.007
   0.10204082  0.10204082  0.00000000       0.007
   0.09523810  0.09523810  0.00000000       0.007
   0.08843537  0.08843537  0.00000000       0.007
   0.08163265  0.08163265  0.00000000       0.007
   0.07482993  0.07482993  0.00000000       0.007
   0.06802721  0.06802721  0.00000000       0.007
   0.06122449  0.06122449  0.00000000       0.007
   0.05442177  0.05442177  0.00000000       0.007
   0.04761905  0.04761905  0.00000000       0.007
   0.04081633  0.04081633  0.00000000       0.007
   0.03401361  0.03401361  0.00000000       0.007
   0.02721088  0.02721088  0.00000000       0.007
   0.02040816  0.02040816  0.00000000       0.007
   0.01360544  0.01360544  0.00000000       0.007
   0.00680272  0.00680272  0.00000000       0.007
   0.00000000  0.00000000  0.00000000       0.007
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.50000000
   0.66666667  0.33333333  0.58740305
   0.33333333  0.66666667  0.41259695
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  9.16126609
   1.92502634  1.11141447 10.76271125
  -0.00000000  2.22282895  7.55982093
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    4295
 k-point  2 :   0.0102 0.0000 0.0000  plane waves:    4295
 k-point  3 :   0.0204 0.0000 0.0000  plane waves:    4295
 k-point  4 :   0.0306 0.0000 0.0000  plane waves:    4307
 k-point  5 :   0.0408 0.0000 0.0000  plane waves:    4297
 k-point  6 :   0.0510 0.0000 0.0000  plane waves:    4293
 k-point  7 :   0.0612 0.0000 0.0000  plane waves:    4295
 k-point  8 :   0.0714 0.0000 0.0000  plane waves:    4299
 k-point  9 :   0.0816 0.0000 0.0000  plane waves:    4287
 k-point 10 :   0.0918 0.0000 0.0000  plane waves:    4287
 k-point 11 :   0.1020 0.0000 0.0000  plane waves:    4287
 k-point 12 :   0.1122 0.0000 0.0000  plane waves:    4275
 k-point 13 :   0.1224 0.0000 0.0000  plane waves:    4275
 k-point 14 :   0.1327 0.0000 0.0000  plane waves:    4269
 k-point 15 :   0.1429 0.0000 0.0000  plane waves:    4273
 k-point 16 :   0.1531 0.0000 0.0000  plane waves:    4269
 k-point 17 :   0.1633 0.0000 0.0000  plane waves:    4267
 k-point 18 :   0.1735 0.0000 0.0000  plane waves:    4267
 k-point 19 :   0.1837 0.0000 0.0000  plane waves:    4271
 k-point 20 :   0.1939 0.0000 0.0000  plane waves:    4255
 k-point 21 :   0.2041 0.0000 0.0000  plane waves:    4259
 k-point 22 :   0.2143 0.0000 0.0000  plane waves:    4273
 k-point 23 :   0.2245 0.0000 0.0000  plane waves:    4277
 k-point 24 :   0.2347 0.0000 0.0000  plane waves:    4281
 k-point 25 :   0.2449 0.0000 0.0000  plane waves:    4273
 k-point 26 :   0.2551 0.0000 0.0000  plane waves:    4273
 k-point 27 :   0.2653 0.0000 0.0000  plane waves:    4277
 k-point 28 :   0.2755 0.0000 0.0000  plane waves:    4269
 k-point 29 :   0.2857 0.0000 0.0000  plane waves:    4275
 k-point 30 :   0.2959 0.0000 0.0000  plane waves:    4273
 k-point 31 :   0.3061 0.0000 0.0000  plane waves:    4275
 k-point 32 :   0.3163 0.0000 0.0000  plane waves:    4273
 k-point 33 :   0.3265 0.0000 0.0000  plane waves:    4273
 k-point 34 :   0.3367 0.0000 0.0000  plane waves:    4273
 k-point 35 :   0.3469 0.0000 0.0000  plane waves:    4279
 k-point 36 :   0.3571 0.0000 0.0000  plane waves:    4279
 k-point 37 :   0.3673 0.0000 0.0000  plane waves:    4273
 k-point 38 :   0.3776 0.0000 0.0000  plane waves:    4265
 k-point 39 :   0.3878 0.0000 0.0000  plane waves:    4277
 k-point 40 :   0.3980 0.0000 0.0000  plane waves:    4283
 k-point 41 :   0.4082 0.0000 0.0000  plane waves:    4291
 k-point 42 :   0.4184 0.0000 0.0000  plane waves:    4293
 k-point 43 :   0.4286 0.0000 0.0000  plane waves:    4291
 k-point 44 :   0.4388 0.0000 0.0000  plane waves:    4284
 k-point 45 :   0.4490 0.0000 0.0000  plane waves:    4284
 k-point 46 :   0.4592 0.0000 0.0000  plane waves:    4284
 k-point 47 :   0.4694 0.0000 0.0000  plane waves:    4288
 k-point 48 :   0.4796 0.0000 0.0000  plane waves:    4284
 k-point 49 :   0.4898 0.0000 0.0000  plane waves:    4272
 k-point 50 :   0.5000 0.0000 0.0000  plane waves:    4276
 k-point 51 :   0.5000 0.0000 0.0000  plane waves:    4276
 k-point 52 :   0.4966 0.0068 0.0000  plane waves:    4272
 k-point 53 :   0.4932 0.0136 0.0000  plane waves:    4270
 k-point 54 :   0.4898 0.0204 0.0000  plane waves:    4266
 k-point 55 :   0.4864 0.0272 0.0000  plane waves:    4266
 k-point 56 :   0.4830 0.0340 0.0000  plane waves:    4258
 k-point 57 :   0.4796 0.0408 0.0000  plane waves:    4260
 k-point 58 :   0.4762 0.0476 0.0000  plane waves:    4268
 k-point 59 :   0.4728 0.0544 0.0000  plane waves:    4268
 k-point 60 :   0.4694 0.0612 0.0000  plane waves:    4276
 k-point 61 :   0.4660 0.0680 0.0000  plane waves:    4276
 k-point 62 :   0.4626 0.0748 0.0000  plane waves:    4272
 k-point 63 :   0.4592 0.0816 0.0000  plane waves:    4268
 k-point 64 :   0.4558 0.0884 0.0000  plane waves:    4268
 k-point 65 :   0.4524 0.0952 0.0000  plane waves:    4262
 k-point 66 :   0.4490 0.1020 0.0000  plane waves:    4266
 k-point 67 :   0.4456 0.1088 0.0000  plane waves:    4270
 k-point 68 :   0.4422 0.1156 0.0000  plane waves:    4270
 k-point 69 :   0.4388 0.1224 0.0000  plane waves:    4274
 k-point 70 :   0.4354 0.1293 0.0000  plane waves:    4270
 k-point 71 :   0.4320 0.1361 0.0000  plane waves:    4274
 k-point 72 :   0.4286 0.1429 0.0000  plane waves:    4278
 k-point 73 :   0.4252 0.1497 0.0000  plane waves:    4286
 k-point 74 :   0.4218 0.1565 0.0000  plane waves:    4288
 k-point 75 :   0.4184 0.1633 0.0000  plane waves:    4278
 k-point 76 :   0.4150 0.1701 0.0000  plane waves:    4274
 k-point 77 :   0.4116 0.1769 0.0000  plane waves:    4270
 k-point 78 :   0.4082 0.1837 0.0000  plane waves:    4274
 k-point 79 :   0.4048 0.1905 0.0000  plane waves:    4274
 k-point 80 :   0.4014 0.1973 0.0000  plane waves:    4274
 k-point 81 :   0.3980 0.2041 0.0000  plane waves:    4282
 k-point 82 :   0.3946 0.2109 0.0000  plane waves:    4278
 k-point 83 :   0.3912 0.2177 0.0000  plane waves:    4274
 k-point 84 :   0.3878 0.2245 0.0000  plane waves:    4266
 k-point 85 :   0.3844 0.2313 0.0000  plane waves:    4266
 k-point 86 :   0.3810 0.2381 0.0000  plane waves:    4256
 k-point 87 :   0.3776 0.2449 0.0000  plane waves:    4252
 k-point 88 :   0.3741 0.2517 0.0000  plane waves:    4248
 k-point 89 :   0.3707 0.2585 0.0000  plane waves:    4246
 k-point 90 :   0.3673 0.2653 0.0000  plane waves:    4242
 k-point 91 :   0.3639 0.2721 0.0000  plane waves:    4242
 k-point 92 :   0.3605 0.2789 0.0000  plane waves:    4238
 k-point 93 :   0.3571 0.2857 0.0000  plane waves:    4238
 k-point 94 :   0.3537 0.2925 0.0000  plane waves:    4234
 k-point 95 :   0.3503 0.2993 0.0000  plane waves:    4238
 k-point 96 :   0.3469 0.3061 0.0000  plane waves:    4240
 k-point 97 :   0.3435 0.3129 0.0000  plane waves:    4242
 k-point 98 :   0.3401 0.3197 0.0000  plane waves:    4242
 k-point 99 :   0.3367 0.3265 0.0000  plane waves:    4238
 k-point ** :   0.3333 0.3333 0.0000  plane waves:    4230
 k-point ** :   0.3333 0.3333 0.0000  plane waves:    4230
 k-point ** :   0.3265 0.3265 0.0000  plane waves:    4240
 k-point ** :   0.3197 0.3197 0.0000  plane waves:    4244
 k-point ** :   0.3129 0.3129 0.0000  plane waves:    4244
 k-point ** :   0.3061 0.3061 0.0000  plane waves:    4248
 k-point ** :   0.2993 0.2993 0.0000  plane waves:    4248
 k-point ** :   0.2925 0.2925 0.0000  plane waves:    4248
 k-point ** :   0.2857 0.2857 0.0000  plane waves:    4250
 k-point ** :   0.2789 0.2789 0.0000  plane waves:    4246
 k-point ** :   0.2721 0.2721 0.0000  plane waves:    4242
 k-point ** :   0.2653 0.2653 0.0000  plane waves:    4238
 k-point ** :   0.2585 0.2585 0.0000  plane waves:    4248
 k-point ** :   0.2517 0.2517 0.0000  plane waves:    4256
 k-point ** :   0.2449 0.2449 0.0000  plane waves:    4256
 k-point ** :   0.2381 0.2381 0.0000  plane waves:    4254
 k-point ** :   0.2313 0.2313 0.0000  plane waves:    4262
 k-point ** :   0.2245 0.2245 0.0000  plane waves:    4268
 k-point ** :   0.2177 0.2177 0.0000  plane waves:    4264
 k-point ** :   0.2109 0.2109 0.0000  plane waves:    4272
 k-point ** :   0.2041 0.2041 0.0000  plane waves:    4264
 k-point ** :   0.1973 0.1973 0.0000  plane waves:    4272
 k-point ** :   0.1905 0.1905 0.0000  plane waves:    4284
 k-point ** :   0.1837 0.1837 0.0000  plane waves:    4276
 k-point ** :   0.1769 0.1769 0.0000  plane waves:    4272
 k-point ** :   0.1701 0.1701 0.0000  plane waves:    4270
 k-point ** :   0.1633 0.1633 0.0000  plane waves:    4266
 k-point ** :   0.1565 0.1565 0.0000  plane waves:    4282
 k-point ** :   0.1497 0.1497 0.0000  plane waves:    4278
 k-point ** :   0.1429 0.1429 0.0000  plane waves:    4278
 k-point ** :   0.1361 0.1361 0.0000  plane waves:    4277
 k-point ** :   0.1293 0.1293 0.0000  plane waves:    4281
 k-point ** :   0.1224 0.1224 0.0000  plane waves:    4289
 k-point ** :   0.1156 0.1156 0.0000  plane waves:    4293
 k-point ** :   0.1088 0.1088 0.0000  plane waves:    4287
 k-point ** :   0.1020 0.1020 0.0000  plane waves:    4291
 k-point ** :   0.0952 0.0952 0.0000  plane waves:    4275
 k-point ** :   0.0884 0.0884 0.0000  plane waves:    4273
 k-point ** :   0.0816 0.0816 0.0000  plane waves:    4271
 k-point ** :   0.0748 0.0748 0.0000  plane waves:    4269
 k-point ** :   0.0680 0.0680 0.0000  plane waves:    4269
 k-point ** :   0.0612 0.0612 0.0000  plane waves:    4265
 k-point ** :   0.0544 0.0544 0.0000  plane waves:    4285
 k-point ** :   0.0476 0.0476 0.0000  plane waves:    4291
 k-point ** :   0.0408 0.0408 0.0000  plane waves:    4289
 k-point ** :   0.0340 0.0340 0.0000  plane waves:    4297
 k-point ** :   0.0272 0.0272 0.0000  plane waves:    4301
 k-point ** :   0.0204 0.0204 0.0000  plane waves:    4311
 k-point ** :   0.0136 0.0136 0.0000  plane waves:    4303
 k-point ** :   0.0068 0.0068 0.0000  plane waves:    4299
 k-point ** :   0.0000 0.0000 0.0000  plane waves:    4295

 maximum and minimum number of plane-waves per node :      1086     1042

 maximum number of plane-waves:      4311
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=   29
   IXMIN=   -6   IYMIN=   -6   IZMIN=  -29


 real space projection operators:
  total allocation   :       1512.52 KBytes
  max/ min on nodes  :        378.75        377.14


 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    50396. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        758. kBytes
   fftplans  :       2451. kBytes
   grid      :       3972. kBytes
   one-center:         15. kBytes
   wavefun   :      13200. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 initial charge density was supplied:
 number of electron      26.0000021 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1405
 Maximum index for augmentation-charges         1455 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.0028: real time    0.0041


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


    POTLOK:  cpu time    0.0722: real time    0.0740
    SETDIJ:  cpu time    0.2398: real time    0.2403
     EDDAV:  cpu time    9.2011: real time    9.2247
       DOS:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    9.5167: real time    9.5426

 eigenvalue-minimisations  :  6944
 total energy-change (2. order) : 0.1624766E+03  (-0.1015049E+04)
 number of electron      26.0000021 magnetization 
 augmentation part       26.0000021 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4805.41865392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.99416503
  PAW double counting   =      2569.27576797    -2578.64953286
  entropy T*S    EENTRO =        -0.00151746
  eigenvalues    EBANDS =      -185.75890240
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       162.47655967 eV

  energy without entropy =      162.47807712  energy(sigma->0) =      162.47731840


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




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


     EDDAV:  cpu time    9.5869: real time    9.6088
       DOS:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    9.5911: real time    9.6130

 eigenvalue-minimisations  :  7572
 total energy-change (2. order) :-0.1558839E+03  (-0.1512242E+03)
 number of electron      26.0000021 magnetization 
 augmentation part       26.0000021 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4805.41865392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.99416503
  PAW double counting   =      2569.27576797    -2578.64953286
  entropy T*S    EENTRO =        -0.00138703
  eigenvalues    EBANDS =      -341.64289698
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         6.59269551 eV

  energy without entropy =        6.59408254  energy(sigma->0) =        6.59338903


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




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


     EDDAV:  cpu time   10.3468: real time   10.3708
       DOS:  cpu time    0.0016: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   10.3483: real time   10.3723

 eigenvalue-minimisations  :  7568
 total energy-change (2. order) :-0.1722309E+02  (-0.1701448E+02)
 number of electron      26.0000021 magnetization 
 augmentation part       26.0000021 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4805.41865392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.99416503
  PAW double counting   =      2569.27576797    -2578.64953286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -358.86737319
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.63039367 eV

  energy without entropy =      -10.63039367  energy(sigma->0) =      -10.63039367


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




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


     EDDAV:  cpu time    9.2975: real time    9.3206
       DOS:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    9.2995: real time    9.3226

 eigenvalue-minimisations  :  7368
 total energy-change (2. order) :-0.5003505E+00  (-0.4997398E+00)
 number of electron      26.0000021 magnetization 
 augmentation part       26.0000021 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4805.41865392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.99416503
  PAW double counting   =      2569.27576797    -2578.64953286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -359.36772374
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.13074421 eV

  energy without entropy =      -11.13074421  energy(sigma->0) =      -11.13074421


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




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


     EDDAV:  cpu time   11.7583: real time   11.7862
       DOS:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   11.7605: real time   11.7884

 eigenvalue-minimisations  :  8740
 total energy-change (2. order) :-0.1410032E-01  (-0.1409998E-01)
 number of electron      26.0000021 magnetization 
 augmentation part       26.0000021 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4805.41865392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.99416503
  PAW double counting   =      2569.27576797    -2578.64953286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -359.38182406
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.14484453 eV

  energy without entropy =      -11.14484453  energy(sigma->0) =      -11.14484453


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




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


     EDDAV:  cpu time   10.7633: real time   10.7894
       DOS:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   10.7653: real time   10.7914

 eigenvalue-minimisations  :  7812
 total energy-change (2. order) :-0.1688999E-03  (-0.1688996E-03)
 number of electron      26.0000021 magnetization 
 augmentation part       26.0000021 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4805.41865392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.99416503
  PAW double counting   =      2569.27576797    -2578.64953286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -359.38199296
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.14501343 eV

  energy without entropy =      -11.14501343  energy(sigma->0) =      -11.14501343


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




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


     EDDAV:  cpu time   10.2379: real time   10.2631
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time   10.2391: real time   10.2642

 eigenvalue-minimisations  :  9032
 total energy-change (2. order) :-0.6763760E-05  (-0.6763675E-05)
 number of electron      26.0000021 magnetization 
 augmentation part       26.0000021 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4805.41865392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.99416503
  PAW double counting   =      2569.27576797    -2578.64953286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -359.38199972
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.14502019 eV

  energy without entropy =      -11.14502019  energy(sigma->0) =      -11.14502019


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




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


     EDDAV:  cpu time    8.5737: real time    8.5938
       DOS:  cpu time    0.0021: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    8.5758: real time    8.5959

 eigenvalue-minimisations  :  6676
 total energy-change (2. order) :-0.7842755E-07  (-0.7844134E-07)
 number of electron      26.0000021 magnetization 
 augmentation part       26.0000021 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.69146323
  Ewald energy   TEWEN  =      2677.98609625
  -Hartree energ DENC   =     -4805.41865392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        55.99416503
  PAW double counting   =      2569.27576797    -2578.64953286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -359.38199980
  atomic energy  EATOM  =      2407.35767383
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.14502027 eV

  energy without entropy =      -11.14502027  energy(sigma->0) =      -11.14502027


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




 average (electrostatic) potential at core
  the test charge radii are     1.0894  1.0808
  (the norm of the test charge is              1.0000)
       1-109.4488       2 -60.0937       3 -60.0937
 
 
 
 E-fermi :  -2.3890     XC(G=0):  -3.7169     alpha+bet : -3.3624


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8366      2.00000
      2     -23.8366      2.00000
      3     -23.8006      2.00000
      4     -23.7917      2.00000
      5     -23.7917      2.00000
      6     -16.0953      2.00000
      7     -14.8205      2.00000
      8      -8.3027      2.00000
      9      -3.8082      2.00000
     10      -3.1569      2.00000
     11      -3.1568      2.00000
     12      -2.7757      2.00000
     13      -2.7757      2.00000
     14      -1.1693      0.00000
     15       0.3787      0.00000
     16       1.8878      0.00000
     17       1.8878      0.00000
     18       2.8615      0.00000
     19       3.0132      0.00000
     20       3.9909      0.00000

 k-point     2 :       0.0102    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8366      2.00000
      2     -23.8365      2.00000
      3     -23.8006      2.00000
      4     -23.7917      2.00000
      5     -23.7917      2.00000
      6     -16.0943      2.00000
      7     -14.8198      2.00000
      8      -8.3029      2.00000
      9      -3.8077      2.00000
     10      -3.1695      2.00000
     11      -3.1613      2.00000
     12      -2.7812      2.00000
     13      -2.7738      2.00000
     14      -1.1613      0.00000
     15       0.3872      0.00000
     16       1.8835      0.00000
     17       1.8903      0.00000
     18       2.8647      0.00000
     19       3.0141      0.00000
     20       3.9932      0.00000

 k-point     3 :       0.0204    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8367      2.00000
      2     -23.8364      2.00000
      3     -23.8005      2.00000
      4     -23.7918      2.00000
      5     -23.7917      2.00000
      6     -16.0914      2.00000
      7     -14.8177      2.00000
      8      -8.3035      2.00000
      9      -3.8063      2.00000
     10      -3.2062      2.00000
     11      -3.1745      2.00000
     12      -2.7978      2.00000
     13      -2.7684      2.00000
     14      -1.1379      0.00000
     15       0.4123      0.00000
     16       1.8712      0.00000
     17       1.8978      0.00000
     18       2.8741      0.00000
     19       3.0167      0.00000
     20       4.0000      0.00000

 k-point     4 :       0.0306    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8369      2.00000
      2     -23.8362      2.00000
      3     -23.8004      2.00000
      4     -23.7920      2.00000
      5     -23.7917      2.00000
      6     -16.0866      2.00000
      7     -14.8143      2.00000
      8      -8.3045      2.00000
      9      -3.8039      2.00000
     10      -3.2642      2.00000
     11      -3.1953      2.00000
     12      -2.8259      2.00000
     13      -2.7603      2.00000
     14      -1.1008      0.00000
     15       0.4528      0.00000
     16       1.8517      0.00000
     17       1.9102      0.00000
     18       2.8892      0.00000
     19       3.0210      0.00000
     20       4.0113      0.00000

 k-point     5 :       0.0408    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8371      2.00000
      2     -23.8360      2.00000
      3     -23.8002      2.00000
      4     -23.7922      2.00000
      5     -23.7917      2.00000
      6     -16.0798      2.00000
      7     -14.8096      2.00000
      8      -8.3060      2.00000
      9      -3.8007      2.00000
     10      -3.3399      2.00000
     11      -3.2227      2.00000
     12      -2.8656      2.00000
     13      -2.7506      2.00000
     14      -1.0522      0.00000
     15       0.5069      0.00000
     16       1.8270      0.00000
     17       1.9274      0.00000
     18       2.9095      0.00000
     19       3.0271      0.00000
     20       4.0269      0.00000

 k-point     6 :       0.0510    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8374      2.00000
      2     -23.8356      2.00000
      3     -23.8000      2.00000
      4     -23.7924      2.00000
      5     -23.7917      2.00000
      6     -16.0711      2.00000
      7     -14.8035      2.00000
      8      -8.3079      2.00000
      9      -3.7967      2.00000
     10      -3.4297      2.00000
     11      -3.2556      2.00000
     12      -2.9163      2.00000
     13      -2.7403      2.00000
     14      -0.9951      0.00000
     15       0.5720      0.00000
     16       1.7992      0.00000
     17       1.9491      0.00000
     18       2.9343      0.00000
     19       3.0349      0.00000
     20       4.0466      0.00000

 k-point     7 :       0.0612    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8378      2.00000
      2     -23.8352      2.00000
      3     -23.7997      2.00000
      4     -23.7927      2.00000
      5     -23.7917      2.00000
      6     -16.0604      2.00000
      7     -14.7961      2.00000
      8      -8.3105      2.00000
      9      -3.7924      2.00000
     10      -3.5303      2.00000
     11      -3.2929      2.00000
     12      -2.9767      2.00000
     13      -2.7301      2.00000
     14      -0.9323      0.00000
     15       0.6453      0.00000
     16       1.7710      0.00000
     17       1.9753      0.00000
     18       2.9628      0.00000
     19       3.0445      0.00000
     20       4.0701      0.00000

 k-point     8 :       0.0714    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8382      2.00000
      2     -23.8347      2.00000
      3     -23.7994      2.00000
      4     -23.7930      2.00000
      5     -23.7917      2.00000
      6     -16.0479      2.00000
      7     -14.7875      2.00000
      8      -8.3137      2.00000
      9      -3.7888      2.00000
     10      -3.6380      2.00000
     11      -3.3338      2.00000
     12      -3.0454      2.00000
     13      -2.7208      2.00000
     14      -0.8665      0.00000
     15       0.7232      0.00000
     16       1.7459      0.00000
     17       2.0055      0.00000
     18       2.9942      0.00000
     19       3.0562      0.00000
     20       4.0974      0.00000

 k-point     9 :       0.0816    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8388      2.00000
      2     -23.8342      2.00000
      3     -23.7990      2.00000
      4     -23.7934      2.00000
      5     -23.7917      2.00000
      6     -16.0335      2.00000
      7     -14.7776      2.00000
      8      -8.3177      2.00000
      9      -3.7978      2.00000
     10      -3.7391      2.00000
     11      -3.3777      2.00000
     12      -3.1207      2.00000
     13      -2.7127      2.00000
     14      -0.8005      0.00000
     15       0.8016      0.00000
     16       1.7277      0.00000
     17       2.0395      0.00000
     18       3.0272      0.00000
     19       3.0708      0.00000
     20       4.1281      0.00000

 k-point    10 :       0.0918    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8393      2.00000
      2     -23.8336      2.00000
      3     -23.7986      2.00000
      4     -23.7938      2.00000
      5     -23.7917      2.00000
      6     -16.0172      2.00000
      7     -14.7664      2.00000
      8      -8.3227      2.00000
      9      -3.8883      2.00000
     10      -3.7632      2.00000
     11      -3.4240      2.00000
     12      -3.2009      2.00000
     13      -2.7061      2.00000
     14      -0.7366      0.00000
     15       0.8758      0.00000
     16       1.7212      0.00000
     17       2.0769      0.00000
     18       3.0581      0.00000
     19       3.0918      0.00000
     20       4.1619      0.00000

 k-point    11 :       0.1020    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8400      2.00000
      2     -23.8329      2.00000
      3     -23.7982      2.00000
      4     -23.7942      2.00000
      5     -23.7916      2.00000
      6     -15.9990      2.00000
      7     -14.7541      2.00000
      8      -8.3286      2.00000
      9      -4.0097      2.00000
     10      -3.7600      2.00000
     11      -3.4723      2.00000
     12      -3.2844      2.00000
     13      -2.7012      2.00000
     14      -0.6771      0.00000
     15       0.9411      0.00000
     16       1.7313      0.00000
     17       2.1173      0.00000
     18       3.0817      0.00000
     19       3.1240      0.00000
     20       4.1986      0.00000

 k-point    12 :       0.1122    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8407      2.00000
      2     -23.8322      2.00000
      3     -23.7978      2.00000
      4     -23.7945      2.00000
      5     -23.7916      2.00000
      6     -15.9790      2.00000
      7     -14.7407      2.00000
      8      -8.3357      2.00000
      9      -4.1357      2.00000
     10      -3.7554      2.00000
     11      -3.5222      2.00000
     12      -3.3691      2.00000
     13      -2.6981      2.00000
     14      -0.6242      0.00000
     15       0.9939      0.00000
     16       1.7617      0.00000
     17       2.1604      0.00000
     18       3.1005      0.00000
     19       3.1648      0.00000
     20       4.2379      0.00000

 k-point    13 :       0.1224    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8415      2.00000
      2     -23.8314      2.00000
      3     -23.7975      2.00000
      4     -23.7948      2.00000
      5     -23.7915      2.00000
      6     -15.9572      2.00000
      7     -14.7262      2.00000
      8      -8.3442      2.00000
      9      -4.2636      2.00000
     10      -3.7531      2.00000
     11      -3.5733      2.00000
     12      -3.4522      2.00000
     13      -2.6968      2.00000
     14      -0.5799      0.00000
     15       1.0332      0.00000
     16       1.8133      0.00000
     17       2.2055      0.00000
     18       3.1182      0.00000
     19       3.2103      0.00000
     20       4.2792      0.00000

 k-point    14 :       0.1327    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8424      2.00000
      2     -23.8306      2.00000
      3     -23.7974      2.00000
      4     -23.7948      2.00000
      5     -23.7915      2.00000
      6     -15.9337      2.00000
      7     -14.7106      2.00000
      8      -8.3542      2.00000
      9      -4.3920      2.00000
     10      -3.7578      2.00000
     11      -3.6253      2.00000
     12      -3.5284      2.00000
     13      -2.6972      2.00000
     14      -0.5458      0.00000
     15       1.0615      0.00000
     16       1.8838      0.00000
     17       2.2524      0.00000
     18       3.1359      0.00000
     19       3.2591      0.00000
     20       4.3220      0.00000

 k-point    15 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8434      2.00000
      2     -23.8298      2.00000
      3     -23.7976      2.00000
      4     -23.7946      2.00000
      5     -23.7914      2.00000
      6     -15.9083      2.00000
      7     -14.6941      2.00000
      8      -8.3658      2.00000
      9      -4.5203      2.00000
     10      -3.7795      2.00000
     11      -3.6781      2.00000
     12      -3.5873      2.00000
     13      -2.6994      2.00000
     14      -0.5232      0.00000
     15       1.0831      0.00000
     16       1.9684      0.00000
     17       2.3006      0.00000
     18       3.1540      0.00000
     19       3.3109      0.00000
     20       4.3650      0.00000

 k-point    16 :       0.1531    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8444      2.00000
      2     -23.8289      2.00000
      3     -23.7980      2.00000
      4     -23.7940      2.00000
      5     -23.7913      2.00000
      6     -15.8813      2.00000
      7     -14.6767      2.00000
      8      -8.3794      2.00000
      9      -4.6477      2.00000
     10      -3.8282      2.00000
     11      -3.7313      2.00000
     12      -3.6181      2.00000
     13      -2.7032      2.00000
     14      -0.5129      0.00000
     15       1.1022      0.00000
     16       2.0620      0.00000
     17       2.3494      0.00000
     18       3.1727      0.00000
     19       3.3654      0.00000
     20       4.4063      0.00000

 k-point    17 :       0.1633    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8455      2.00000
      2     -23.8280      2.00000
      3     -23.7985      2.00000
      4     -23.7934      2.00000
      5     -23.7911      2.00000
      6     -15.8526      2.00000
      7     -14.6585      2.00000
      8      -8.3951      2.00000
      9      -4.7736      2.00000
     10      -3.8984      2.00000
     11      -3.7847      2.00000
     12      -3.6260      2.00000
     13      -2.7085      2.00000
     14      -0.5150      0.00000
     15       1.1220      0.00000
     16       2.1599      0.00000
     17       2.3986      0.00000
     18       3.1919      0.00000
     19       3.4226      0.00000
     20       4.4417      0.00000

 k-point    18 :       0.1735    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8466      2.00000
      2     -23.8271      2.00000
      3     -23.7991      2.00000
      4     -23.7926      2.00000
      5     -23.7910      2.00000
      6     -15.8222      2.00000
      7     -14.6396      2.00000
      8      -8.4131      2.00000
      9      -4.8975      2.00000
     10      -3.9781      2.00000
     11      -3.8381      2.00000
     12      -3.6223      2.00000
     13      -2.7153      2.00000
     14      -0.5291      0.00000
     15       1.1441      0.00000
     16       2.2582      0.00000
     17       2.4476      0.00000
     18       3.2119      0.00000
     19       3.4823      0.00000
     20       4.4591      0.00000

 k-point    19 :       0.1837    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8478      2.00000
      2     -23.8262      2.00000
      3     -23.7997      2.00000
      4     -23.7918      2.00000
      5     -23.7908      2.00000
      6     -15.7903      2.00000
      7     -14.6200      2.00000
      8      -8.4336      2.00000
      9      -5.0191      2.00000
     10      -4.0608      2.00000
     11      -3.8914      2.00000
     12      -3.6133      2.00000
     13      -2.7234      2.00000
     14      -0.5543      0.00000
     15       1.1691      0.00000
     16       2.3536      0.00000
     17       2.4959      0.00000
     18       3.2330      0.00000
     19       3.5446      0.00000
     20       4.4481      0.00000

 k-point    20 :       0.1939    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8490      2.00000
      2     -23.8253      2.00000
      3     -23.8004      2.00000
      4     -23.7909      2.00000
      5     -23.7905      2.00000
      6     -15.7568      2.00000
      7     -14.5998      2.00000
      8      -8.4567      2.00000
      9      -5.1379      2.00000
     10      -4.1434      2.00000
     11      -3.9443      2.00000
     12      -3.6015      2.00000
     13      -2.7326      2.00000
     14      -0.5893      0.00000
     15       1.1967      0.00000
     16       2.4432      0.00000
     17       2.5431      0.00000
     18       3.2557      0.00000
     19       3.6092      0.00000
     20       4.4159      0.00000

 k-point    21 :       0.2041    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8503      2.00000
      2     -23.8244      2.00000
      3     -23.8011      2.00000
      4     -23.7903      2.00000
      5     -23.7900      2.00000
      6     -15.7218      2.00000
      7     -14.5791      2.00000
      8      -8.4827      2.00000
      9      -5.2537      2.00000
     10      -4.2245      2.00000
     11      -3.9967      2.00000
     12      -3.5882      2.00000
     13      -2.7429      2.00000
     14      -0.6326      0.00000
     15       1.2260      0.00000
     16       2.5247      0.00000
     17       2.5889      0.00000
     18       3.2808      0.00000
     19       3.6759      0.00000
     20       4.3754      0.00000

 k-point    22 :       0.2143    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8516      2.00000
      2     -23.8235      2.00000
      3     -23.8017      2.00000
      4     -23.7900      2.00000
      5     -23.7891      2.00000
      6     -15.6854      2.00000
      7     -14.5581      2.00000
      8      -8.5116      2.00000
      9      -5.3661      2.00000
     10      -4.3030      2.00000
     11      -4.0485      2.00000
     12      -3.5741      2.00000
     13      -2.7541      2.00000
     14      -0.6828      0.00000
     15       1.2561      0.00000
     16       2.5957      0.00000
     17       2.6329      0.00000
     18       3.3091      0.00000
     19       3.7444      0.00000
     20       4.3341      0.00000

 k-point    23 :       0.2245    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8530      2.00000
      2     -23.8226      2.00000
      3     -23.8024      2.00000
      4     -23.7896      2.00000
      5     -23.7882      2.00000
      6     -15.6476      2.00000
      7     -14.5368      2.00000
      8      -8.5436      2.00000
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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 k-point    41 :       0.4082    0.0000    0.0000
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 k-point    42 :       0.4184    0.0000    0.0000
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 k-point    46 :       0.4592    0.0000    0.0000
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 k-point    47 :       0.4694    0.0000    0.0000
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 k-point    50 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8801      2.00000
      2     -23.8143      2.00000
      3     -23.8134      2.00000
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     17       2.9556      0.00000
     18       3.0115      0.00000
     19       5.7995      0.00000
     20       5.8602      0.00000

 k-point    51 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8801      2.00000
      2     -23.8143      2.00000
      3     -23.8134      2.00000
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     10      -4.9644      2.00000
     11      -4.8598      2.00000
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     14      -1.9326      0.00000
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     17       2.9556      0.00000
     18       3.0115      0.00000
     19       5.7994      0.00000
     20       5.8603      0.00000

 k-point    52 :       0.4966    0.0068    0.0000
  band No.  band energies     occupation 
      1     -23.8800      2.00000
      2     -23.8143      2.00000
      3     -23.8134      2.00000
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     10      -4.9646      2.00000
     11      -4.8621      2.00000
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     15       1.3731      0.00000
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     17       2.9566      0.00000
     18       3.0101      0.00000
     19       5.7998      0.00000
     20       5.8609      0.00000

 k-point    53 :       0.4932    0.0136    0.0000
  band No.  band energies     occupation 
      1     -23.8800      2.00000
      2     -23.8144      2.00000
      3     -23.8134      2.00000
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     10      -4.9654      2.00000
     11      -4.8690      2.00000
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     14      -1.9238      0.00000
     15       1.3807      0.00000
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     17       2.9597      0.00000
     18       3.0062      0.00000
     19       5.8010      0.00000
     20       5.8626      0.00000

 k-point    54 :       0.4898    0.0204    0.0000
  band No.  band energies     occupation 
      1     -23.8799      2.00000
      2     -23.8144      2.00000
      3     -23.8133      2.00000
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     10      -4.9666      2.00000
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     15       1.3933      0.00000
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     17       2.9644      0.00000
     18       3.0000      0.00000
     19       5.8029      0.00000
     20       5.8650      0.00000

 k-point    55 :       0.4864    0.0272    0.0000
  band No.  band energies     occupation 
      1     -23.8797      2.00000
      2     -23.8146      2.00000
      3     -23.8132      2.00000
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     10      -4.9683      2.00000
     11      -4.8960      2.00000
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     17       2.9693      0.00000
     18       2.9931      0.00000
     19       5.8058      0.00000
     20       5.8686      0.00000

 k-point    56 :       0.4830    0.0340    0.0000
  band No.  band energies     occupation 
      1     -23.8796      2.00000
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     10      -4.9705      2.00000
     11      -4.9157      2.00000
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     15       1.4331      0.00000
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     17       2.9681      0.00000
     18       2.9921      0.00000
     19       5.8092      0.00000
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 k-point    57 :       0.4796    0.0408    0.0000
  band No.  band energies     occupation 
      1     -23.8793      2.00000
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     10      -4.9734      2.00000
     11      -4.9393      2.00000
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     17       2.9568      0.00000
     18       3.0010      0.00000
     19       5.8130      0.00000
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 k-point    58 :       0.4762    0.0476    0.0000
  band No.  band energies     occupation 
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     10      -4.9768      2.00000
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     18       3.0147      0.00000
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 k-point    59 :       0.4728    0.0544    0.0000
  band No.  band energies     occupation 
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 k-point    60 :       0.4694    0.0612    0.0000
  band No.  band energies     occupation 
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 k-point    61 :       0.4660    0.0680    0.0000
  band No.  band energies     occupation 
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     18       3.0725      0.00000
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 k-point    62 :       0.4626    0.0748    0.0000
  band No.  band energies     occupation 
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 k-point    63 :       0.4592    0.0816    0.0000
  band No.  band energies     occupation 
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 k-point    64 :       0.4558    0.0884    0.0000
  band No.  band energies     occupation 
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 k-point    65 :       0.4524    0.0952    0.0000
  band No.  band energies     occupation 
      1     -23.8763      2.00000
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 k-point    66 :       0.4490    0.1020    0.0000
  band No.  band energies     occupation 
      1     -23.8757      2.00000
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 k-point    67 :       0.4456    0.1088    0.0000
  band No.  band energies     occupation 
      1     -23.8752      2.00000
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     10      -5.3160      2.00000
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 k-point    68 :       0.4422    0.1156    0.0000
  band No.  band energies     occupation 
      1     -23.8746      2.00000
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     10      -5.3610      2.00000
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     14      -1.4612      0.00000
     15       1.9731      0.00000
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     18       3.2974      0.00000
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 k-point    69 :       0.4388    0.1224    0.0000
  band No.  band energies     occupation 
      1     -23.8739      2.00000
      2     -23.8202      2.00000
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     10      -5.4063      2.00000
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     14      -1.4210      0.00000
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 k-point    70 :       0.4354    0.1293    0.0000
  band No.  band energies     occupation 
      1     -23.8733      2.00000
      2     -23.8209      2.00000
      3     -23.8095      2.00000
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     10      -5.4517      2.00000
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     14      -1.3814      0.00000
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     18       3.3860      0.00000
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 k-point    71 :       0.4320    0.1361    0.0000
  band No.  band energies     occupation 
      1     -23.8726      2.00000
      2     -23.8216      2.00000
      3     -23.8091      2.00000
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     10      -5.4969      2.00000
     11      -5.1038      2.00000
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     14      -1.3427      0.00000
     15       2.1391      0.00000
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     17       2.8494      0.00000
     18       3.4345      0.00000
     19       5.9387      0.00000
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 k-point    72 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -23.8719      2.00000
      2     -23.8223      2.00000
      3     -23.8087      2.00000
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     10      -5.5417      2.00000
     11      -5.1224      2.00000
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     13      -3.3772      2.00000
     14      -1.3052      0.00000
     15       2.1915      0.00000
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     17       2.8761      0.00000
     18       3.4858      0.00000
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     20       6.0020      0.00000

 k-point    73 :       0.4252    0.1497    0.0000
  band No.  band energies     occupation 
      1     -23.8712      2.00000
      2     -23.8230      2.00000
      3     -23.8082      2.00000
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      6     -14.5503      2.00000
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      8      -9.6416      2.00000
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     10      -5.5861      2.00000
     11      -5.1425      2.00000
     12      -3.5016      2.00000
     13      -3.3766      2.00000
     14      -1.2689      0.00000
     15       2.2413      0.00000
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     17       2.9061      0.00000
     18       3.5400      0.00000
     19       5.9643      0.00000
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 k-point    74 :       0.4218    0.1565    0.0000
  band No.  band energies     occupation 
      1     -23.8704      2.00000
      2     -23.8238      2.00000
      3     -23.8078      2.00000
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      8      -9.6440      2.00000
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     10      -5.6299      2.00000
     11      -5.1642      2.00000
     12      -3.5240      2.00000
     13      -3.3762      2.00000
     14      -1.2342      0.00000
     15       2.2880      0.00000
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     17       2.9396      0.00000
     18       3.5971      0.00000
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 k-point    75 :       0.4184    0.1633    0.0000
  band No.  band energies     occupation 
      1     -23.8696      2.00000
      2     -23.8245      2.00000
      3     -23.8073      2.00000
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      8      -9.6466      2.00000
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     10      -5.6728      2.00000
     11      -5.1874      2.00000
     12      -3.5447      2.00000
     13      -3.3762      2.00000
     14      -1.2012      0.00000
     15       2.3311      0.00000
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     18       3.6571      0.00000
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 k-point    76 :       0.4150    0.1701    0.0000
  band No.  band energies     occupation 
      1     -23.8688      2.00000
      2     -23.8253      2.00000
      3     -23.8068      2.00000
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      8      -9.6493      2.00000
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     10      -5.7148      2.00000
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 k-point    77 :       0.4116    0.1769    0.0000
  band No.  band energies     occupation 
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      2     -23.8262      2.00000
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 k-point    78 :       0.4082    0.1837    0.0000
  band No.  band energies     occupation 
      1     -23.8672      2.00000
      2     -23.8270      2.00000
      3     -23.8058      2.00000
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     10      -5.7956      2.00000
     11      -5.2662      2.00000
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     17       3.1091      0.00000
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 k-point    79 :       0.4048    0.1905    0.0000
  band No.  band energies     occupation 
      1     -23.8664      2.00000
      2     -23.8279      2.00000
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     17       3.1588      0.00000
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 k-point    80 :       0.4014    0.1973    0.0000
  band No.  band energies     occupation 
      1     -23.8655      2.00000
      2     -23.8287      2.00000
      3     -23.8047      2.00000
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     17       3.2102      0.00000
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     19       6.0478      0.00000
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 k-point    81 :       0.3980    0.2041    0.0000
  band No.  band energies     occupation 
      1     -23.8646      2.00000
      2     -23.8296      2.00000
      3     -23.8041      2.00000
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     11      -5.3571      2.00000
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     17       3.2627      0.00000
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 k-point    82 :       0.3946    0.2109    0.0000
  band No.  band energies     occupation 
      1     -23.8637      2.00000
      2     -23.8305      2.00000
      3     -23.8036      2.00000
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     10      -5.9415      2.00000
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     17       3.3155      0.00000
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 k-point    83 :       0.3912    0.2177    0.0000
  band No.  band energies     occupation 
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     10      -5.9742      2.00000
     11      -5.4229      2.00000
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     17       3.3680      0.00000
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 k-point    84 :       0.3878    0.2245    0.0000
  band No.  band energies     occupation 
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     17       3.4195      0.00000
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 k-point    85 :       0.3844    0.2313    0.0000
  band No.  band energies     occupation 
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 k-point    86 :       0.3810    0.2381    0.0000
  band No.  band energies     occupation 
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 k-point    87 :       0.3776    0.2449    0.0000
  band No.  band energies     occupation 
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 k-point    88 :       0.3741    0.2517    0.0000
  band No.  band energies     occupation 
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 k-point    89 :       0.3707    0.2585    0.0000
  band No.  band energies     occupation 
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 k-point    90 :       0.3673    0.2653    0.0000
  band No.  band energies     occupation 
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 k-point    91 :       0.3639    0.2721    0.0000
  band No.  band energies     occupation 
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 k-point    92 :       0.3605    0.2789    0.0000
  band No.  band energies     occupation 
      1     -23.8546      2.00000
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 k-point    93 :       0.3571    0.2857    0.0000
  band No.  band energies     occupation 
      1     -23.8536      2.00000
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 k-point    94 :       0.3537    0.2925    0.0000
  band No.  band energies     occupation 
      1     -23.8527      2.00000
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     11      -5.7939      2.00000
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 k-point    95 :       0.3503    0.2993    0.0000
  band No.  band energies     occupation 
      1     -23.8518      2.00000
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 k-point    96 :       0.3469    0.3061    0.0000
  band No.  band energies     occupation 
      1     -23.8509      2.00000
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     11      -5.8454      2.00000
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 k-point    97 :       0.3435    0.3129    0.0000
  band No.  band energies     occupation 
      1     -23.8500      2.00000
      2     -23.8447      2.00000
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     10      -6.2484      2.00000
     11      -5.8658      2.00000
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     14      -0.9241      0.00000
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 k-point    98 :       0.3401    0.3197    0.0000
  band No.  band energies     occupation 
      1     -23.8491      2.00000
      2     -23.8456      2.00000
      3     -23.7942      2.00000
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     10      -6.2546      2.00000
     11      -5.8815      2.00000
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     13      -3.5072      2.00000
     14      -0.9240      0.00000
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 k-point    99 :       0.3367    0.3265    0.0000
  band No.  band energies     occupation 
      1     -23.8482      2.00000
      2     -23.8465      2.00000
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     10      -6.2591      2.00000
     11      -5.8914      2.00000
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     14      -0.9240      0.00000
     15       2.5005      0.00000
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     17       3.8311      0.00000
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 k-point   100 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.8473      2.00000
      2     -23.8473      2.00000
      3     -23.7932      2.00000
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     10      -6.2620      2.00000
     11      -5.8948      2.00000
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     14      -0.9240      0.00000
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     17       3.8323      0.00000
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 k-point   101 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -23.8473      2.00000
      2     -23.8473      2.00000
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      8      -9.7242      2.00000
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     11      -5.8948      2.00000
     12      -3.5336      2.00000
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     14      -0.9240      0.00000
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     18       5.3917      0.00000
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 k-point   102 :       0.3265    0.3265    0.0000
  band No.  band energies     occupation 
      1     -23.8491      2.00000
      2     -23.8456      2.00000
      3     -23.7942      2.00000
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      8      -9.7229      2.00000
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     10      -6.2630      2.00000
     11      -5.8815      2.00000
     12      -3.5620      2.00000
     13      -3.5053      2.00000
     14      -0.9238      0.00000
     15       2.4836      0.00000
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     18       5.3744      0.00000
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     20       6.0423      0.00000

 k-point   103 :       0.3197    0.3197    0.0000
  band No.  band energies     occupation 
      1     -23.8507      2.00000
      2     -23.8439      2.00000
      3     -23.7951      2.00000
      4     -23.7915      2.00000
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      6     -14.3329      2.00000
      7     -14.2594      2.00000
      8      -9.7187      2.00000
      9      -6.2900      2.00000
     10      -6.2578      2.00000
     11      -5.8455      2.00000
     12      -3.5923      2.00000
     13      -3.4758      2.00000
     14      -0.9227      0.00000
     15       2.4487      0.00000
     16       2.5749      0.00000
     17       3.8159      0.00000
     18       5.3332      0.00000
     19       5.8662      0.00000
     20       6.0326      0.00000

 k-point   104 :       0.3129    0.3129    0.0000
  band No.  band energies     occupation 
      1     -23.8523      2.00000
      2     -23.8423      2.00000
      3     -23.7960      2.00000
      4     -23.7908      2.00000
      5     -23.7727      2.00000
      6     -14.3577      2.00000
      7     -14.2450      2.00000
      8      -9.7112      2.00000
      9      -6.3203      2.00000
     10      -6.2470      2.00000
     11      -5.7942      2.00000
     12      -3.6240      2.00000
     13      -3.4455      2.00000
     14      -0.9203      0.00000
     15       2.4105      0.00000
     16       2.6063      0.00000
     17       3.7976      0.00000
     18       5.2799      0.00000
     19       5.7827      0.00000
     20       6.0064      0.00000

 k-point   105 :       0.3061    0.3061    0.0000
  band No.  band energies     occupation 
      1     -23.8537      2.00000
      2     -23.8407      2.00000
      3     -23.7968      2.00000
      4     -23.7902      2.00000
      5     -23.7725      2.00000
      6     -14.3856      2.00000
      7     -14.2322      2.00000
      8      -9.7002      2.00000
      9      -6.3529      2.00000
     10      -6.2310      2.00000
     11      -5.7332      2.00000
     12      -3.6566      2.00000
     13      -3.4149      2.00000
     14      -0.9164      0.00000
     15       2.3702      0.00000
     16       2.6377      0.00000
     17       3.7738      0.00000
     18       5.2208      0.00000
     19       5.6759      0.00000
     20       5.9226      0.00000

 k-point   106 :       0.2993    0.2993    0.0000
  band No.  band energies     occupation 
      1     -23.8551      2.00000
      2     -23.8392      2.00000
      3     -23.7977      2.00000
      4     -23.7898      2.00000
      5     -23.7723      2.00000
      6     -14.4165      2.00000
      7     -14.2210      2.00000
      8      -9.6855      2.00000
      9      -6.3841      2.00000
     10      -6.2102      2.00000
     11      -5.6659      2.00000
     12      -3.6896      2.00000
     13      -3.3844      2.00000
     14      -0.9106      0.00000
     15       2.3286      0.00000
     16       2.6682      0.00000
     17       3.7454      0.00000
     18       5.1598      0.00000
     19       5.5703      0.00000
     20       5.8480      0.00000

 k-point   107 :       0.2925    0.2925    0.0000
  band No.  band energies     occupation 
      1     -23.8563      2.00000
      2     -23.8377      2.00000
      3     -23.7985      2.00000
      4     -23.7894      2.00000
      5     -23.7721      2.00000
      6     -14.4503      2.00000
      7     -14.2116      2.00000
      8      -9.6668      2.00000
      9      -6.4118      2.00000
     10      -6.1851      2.00000
     11      -5.5943      2.00000
     12      -3.7225      2.00000
     13      -3.3544      2.00000
     14      -0.9030      0.00000
     15       2.2867      0.00000
     16       2.6972      0.00000
     17       3.7129      0.00000
     18       5.0988      0.00000
     19       5.4598      0.00000
     20       5.7644      0.00000

 k-point   108 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -23.8575      2.00000
      2     -23.8363      2.00000
      3     -23.7992      2.00000
      4     -23.7892      2.00000
      5     -23.7719      2.00000
      6     -14.4870      2.00000
      7     -14.2041      2.00000
      8      -9.6441      2.00000
      9      -6.4346      2.00000
     10      -6.1562      2.00000
     11      -5.5195      2.00000
     12      -3.7545      2.00000
     13      -3.3252      2.00000
     14      -0.8936      0.00000
     15       2.2454      0.00000
     16       2.7240      0.00000
     17       3.6766      0.00000
     18       5.0395      0.00000
     19       5.3469      0.00000
     20       5.6760      0.00000

 k-point   109 :       0.2789    0.2789    0.0000
  band No.  band energies     occupation 
      1     -23.8585      2.00000
      2     -23.8349      2.00000
      3     -23.7999      2.00000
      4     -23.7891      2.00000
      5     -23.7717      2.00000
      6     -14.5265      2.00000
      7     -14.1987      2.00000
      8      -9.6172      2.00000
      9      -6.4517      2.00000
     10      -6.1241      2.00000
     11      -5.4422      2.00000
     12      -3.7850      2.00000
     13      -3.2974      2.00000
     14      -0.8824      0.00000
     15       2.2056      0.00000
     16       2.7478      0.00000
     17       3.6369      0.00000
     18       4.9826      0.00000
     19       5.2331      0.00000
     20       5.5858      0.00000

 k-point   110 :       0.2721    0.2721    0.0000
  band No.  band energies     occupation 
      1     -23.8593      2.00000
      2     -23.8336      2.00000
      3     -23.8005      2.00000
      4     -23.7890      2.00000
      5     -23.7715      2.00000
      6     -14.5685      2.00000
      7     -14.1953      2.00000
      8      -9.5863      2.00000
      9      -6.4626      2.00000
     10      -6.0892      2.00000
     11      -5.3631      2.00000
     12      -3.8134      2.00000
     13      -3.2712      2.00000
     14      -0.8695      0.00000
     15       2.1681      0.00000
     16       2.7680      0.00000
     17       3.5942      0.00000
     18       4.9287      0.00000
     19       5.1200      0.00000
     20       5.4961      0.00000

 k-point   111 :       0.2653    0.2653    0.0000
  band No.  band energies     occupation 
      1     -23.8601      2.00000
      2     -23.8324      2.00000
      3     -23.8011      2.00000
      4     -23.7891      2.00000
      5     -23.7714      2.00000
      6     -14.6129      2.00000
      7     -14.1942      2.00000
      8      -9.5513      2.00000
      9      -6.4668      2.00000
     10      -6.0521      2.00000
     11      -5.2825      2.00000
     12      -3.8388      2.00000
     13      -3.2468      2.00000
     14      -0.8551      0.00000
     15       2.1335      0.00000
     16       2.7836      0.00000
     17       3.5488      0.00000
     18       4.8780      0.00000
     19       5.0086      0.00000
     20       5.4086      0.00000

 k-point   112 :       0.2585    0.2585    0.0000
  band No.  band energies     occupation 
      1     -23.8607      2.00000
      2     -23.8313      2.00000
      3     -23.8016      2.00000
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      6     -14.6595      2.00000
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      8      -9.5125      2.00000
      9      -6.4640      2.00000
     10      -6.0132      2.00000
     11      -5.2007      2.00000
     12      -3.8607      2.00000
     13      -3.2247      2.00000
     14      -0.8394      0.00000
     15       2.1023      0.00000
     16       2.7942      0.00000
     17       3.5011      0.00000
     18       4.8308      0.00000
     19       4.8999      0.00000
     20       5.3248      0.00000

 k-point   113 :       0.2517    0.2517    0.0000
  band No.  band energies     occupation 
      1     -23.8612      2.00000
      2     -23.8302      2.00000
      3     -23.8021      2.00000
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      6     -14.7081      2.00000
      7     -14.1985      2.00000
      8      -9.4700      2.00000
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     10      -5.9731      2.00000
     11      -5.1181      2.00000
     12      -3.8783      2.00000
     13      -3.2050      2.00000
     14      -0.8226      0.00000
     15       2.0750      0.00000
     16       2.7990      0.00000
     17       3.4513      0.00000
     18       4.7866      0.00000
     19       4.7945      0.00000
     20       5.2457      0.00000

 k-point   114 :       0.2449    0.2449    0.0000
  band No.  band energies     occupation 
      1     -23.8615      2.00000
      2     -23.8292      2.00000
      3     -23.8025      2.00000
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      8      -9.4241      2.00000
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     10      -5.9321      2.00000
     11      -5.0348      2.00000
     12      -3.8911      2.00000
     13      -3.1880      2.00000
     14      -0.8048      0.00000
     15       2.0517      0.00000
     16       2.7975      0.00000
     17       3.4001      0.00000
     18       4.6931      0.00000
     19       4.7451      0.00000
     20       5.1724      0.00000

 k-point   115 :       0.2381    0.2381    0.0000
  band No.  band energies     occupation 
      1     -23.8617      2.00000
      2     -23.8283      2.00000
      3     -23.8029      2.00000
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      6     -14.8101      2.00000
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      8      -9.3751      2.00000
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     10      -5.8907      2.00000
     11      -4.9513      2.00000
     12      -3.8984      2.00000
     13      -3.1737      2.00000
     14      -0.7862      0.00000
     15       2.0326      0.00000
     16       2.7893      0.00000
     17       3.3476      0.00000
     18       4.5963      0.00000
     19       4.7054      0.00000
     20       5.1059      0.00000

 k-point   116 :       0.2313    0.2313    0.0000
  band No.  band energies     occupation 
      1     -23.8618      2.00000
      2     -23.8274      2.00000
      3     -23.8032      2.00000
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      5     -23.7719      2.00000
      6     -14.8631      2.00000
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      8      -9.3233      2.00000
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     10      -5.8491      2.00000
     11      -4.8678      2.00000
     12      -3.8997      2.00000
     13      -3.1623      2.00000
     14      -0.7670      0.00000
     15       2.0175      0.00000
     16       2.7740      0.00000
     17       3.2944      0.00000
     18       4.5044      0.00000
     19       4.6660      0.00000
     20       5.0478      0.00000

 k-point   117 :       0.2245    0.2245    0.0000
  band No.  band energies     occupation 
      1     -23.8617      2.00000
      2     -23.8266      2.00000
      3     -23.8034      2.00000
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      6     -14.9171      2.00000
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      8      -9.2692      2.00000
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     10      -5.8075      2.00000
     11      -4.7845      2.00000
     12      -3.8947      2.00000
     13      -3.1538      2.00000
     14      -0.7473      0.00000
     15       2.0064      0.00000
     16       2.7515      0.00000
     17       3.2409      0.00000
     18       4.4177      0.00000
     19       4.6254      0.00000
     20       4.9993      0.00000

 k-point   118 :       0.2177    0.2177    0.0000
  band No.  band energies     occupation 
      1     -23.8615      2.00000
      2     -23.8260      2.00000
      3     -23.8036      2.00000
      4     -23.7906      2.00000
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      6     -14.9717      2.00000
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      8      -9.2132      2.00000
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     10      -5.7659      2.00000
     11      -4.7017      2.00000
     12      -3.8832      2.00000
     13      -3.1481      2.00000
     14      -0.7273      0.00000
     15       1.9987      0.00000
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     17       3.1876      0.00000
     18       4.3366      0.00000
     19       4.5816      0.00000
     20       4.9624      0.00000

 k-point   119 :       0.2109    0.2109    0.0000
  band No.  band energies     occupation 
      1     -23.8612      2.00000
      2     -23.8254      2.00000
      3     -23.8037      2.00000
      4     -23.7909      2.00000
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      6     -15.0269      2.00000
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      8      -9.1557      2.00000
      9      -6.2402      2.00000
     10      -5.7243      2.00000
     11      -4.6197      2.00000
     12      -3.8651      2.00000
     13      -3.1452      2.00000
     14      -0.7069      0.00000
     15       1.9939      0.00000
     16       2.6856      0.00000
     17       3.1352      0.00000
     18       4.2610      0.00000
     19       4.5333      0.00000
     20       4.9385      0.00000

 k-point   120 :       0.2041    0.2041    0.0000
  band No.  band energies     occupation 
      1     -23.8608      2.00000
      2     -23.8249      2.00000
      3     -23.8037      2.00000
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      5     -23.7741      2.00000
      6     -15.0823      2.00000
      7     -14.2800      2.00000
      8      -9.0973      2.00000
      9      -6.1793      2.00000
     10      -5.6825      2.00000
     11      -4.5389      2.00000
     12      -3.8404      2.00000
     13      -3.1450      2.00000
     14      -0.6863      0.00000
     15       1.9910      0.00000
     16       2.6428      0.00000
     17       3.0841      0.00000
     18       4.1910      0.00000
     19       4.4799      0.00000
     20       4.9273      0.00000

 k-point   121 :       0.1973    0.1973    0.0000
  band No.  band energies     occupation 
      1     -23.8602      2.00000
      2     -23.8244      2.00000
      3     -23.8037      2.00000
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      6     -15.1376      2.00000
      7     -14.2989      2.00000
      8      -9.0384      2.00000
      9      -6.1113      2.00000
     10      -5.6400      2.00000
     11      -4.4595      2.00000
     12      -3.8094      2.00000
     13      -3.1472      2.00000
     14      -0.6656      0.00000
     15       1.9892      0.00000
     16       2.5940      0.00000
     17       3.0351      0.00000
     18       4.1262      0.00000
     19       4.4217      0.00000
     20       4.9023      0.00000

 k-point   122 :       0.1905    0.1905    0.0000
  band No.  band energies     occupation 
      1     -23.8596      2.00000
      2     -23.8241      2.00000
      3     -23.8037      2.00000
      4     -23.7918      2.00000
      5     -23.7758      2.00000
      6     -15.1928      2.00000
      7     -14.3192      2.00000
      8      -8.9796      2.00000
      9      -6.0367      2.00000
     10      -5.5964      2.00000
     11      -4.3819      2.00000
     12      -3.7724      2.00000
     13      -3.1514      2.00000
     14      -0.6446      0.00000
     15       1.9872      0.00000
     16       2.5400      0.00000
     17       2.9890      0.00000
     18       4.0661      0.00000
     19       4.3594      0.00000
     20       4.8189      0.00000

 k-point   123 :       0.1837    0.1837    0.0000
  band No.  band energies     occupation 
      1     -23.8588      2.00000
      2     -23.8239      2.00000
      3     -23.8035      2.00000
      4     -23.7920      2.00000
      5     -23.7767      2.00000
      6     -15.2476      2.00000
      7     -14.3408      2.00000
      8      -8.9214      2.00000
      9      -5.9554      2.00000
     10      -5.5510      2.00000
     11      -4.3065      2.00000
     12      -3.7300      2.00000
     13      -3.1575      2.00000
     14      -0.6236      0.00000
     15       1.9836      0.00000
     16       2.4812      0.00000
     17       2.9466      0.00000
     18       4.0099      0.00000
     19       4.2938      0.00000
     20       4.7398      0.00000

 k-point   124 :       0.1769    0.1769    0.0000
  band No.  band energies     occupation 
      1     -23.8580      2.00000
      2     -23.8238      2.00000
      3     -23.8033      2.00000
      4     -23.7923      2.00000
      5     -23.7777      2.00000
      6     -15.3017      2.00000
      7     -14.3634      2.00000
      8      -8.8644      2.00000
      9      -5.8679      2.00000
     10      -5.5033      2.00000
     11      -4.2337      2.00000
     12      -3.6828      2.00000
     13      -3.1649      2.00000
     14      -0.6024      0.00000
     15       1.9771      0.00000
     16       2.4186      0.00000
     17       2.9085      0.00000
     18       3.9566      0.00000
     19       4.2257      0.00000
     20       4.6701      0.00000

 k-point   125 :       0.1701    0.1701    0.0000
  band No.  band energies     occupation 
      1     -23.8570      2.00000
      2     -23.8237      2.00000
      3     -23.8031      2.00000
      4     -23.7925      2.00000
      5     -23.7788      2.00000
      6     -15.3550      2.00000
      7     -14.3869      2.00000
      8      -8.8090      2.00000
      9      -5.7742      2.00000
     10      -5.4525      2.00000
     11      -4.1639      2.00000
     12      -3.6316      2.00000
     13      -3.1732      2.00000
     14      -0.5811      0.00000
     15       1.9663      0.00000
     16       2.3527      0.00000
     17       2.8752      0.00000
     18       3.9046      0.00000
     19       4.1558      0.00000
     20       4.6092      0.00000

 k-point   126 :       0.1633    0.1633    0.0000
  band No.  band energies     occupation 
      1     -23.8560      2.00000
      2     -23.8238      2.00000
      3     -23.8028      2.00000
      4     -23.7927      2.00000
      5     -23.7800      2.00000
      6     -15.4074      2.00000
      7     -14.4112      2.00000
      8      -8.7557      2.00000
      9      -5.6747      2.00000
     10      -5.3980      2.00000
     11      -4.0977      2.00000
     12      -3.5769      2.00000
     13      -3.1819      2.00000
     14      -0.5598      0.00000
     15       1.9503      0.00000
     16       2.2843      0.00000
     17       2.8468      0.00000
     18       3.8526      0.00000
     19       4.0849      0.00000
     20       4.5586      0.00000

 k-point   127 :       0.1565    0.1565    0.0000
  band No.  band energies     occupation 
      1     -23.8550      2.00000
      2     -23.8240      2.00000
      3     -23.8024      2.00000
      4     -23.7929      2.00000
      5     -23.7812      2.00000
      6     -15.4586      2.00000
      7     -14.4359      2.00000
      8      -8.7049      2.00000
      9      -5.5697      2.00000
     10      -5.3391      2.00000
     11      -4.0355      2.00000
     12      -3.5198      2.00000
     13      -3.1903      2.00000
     14      -0.5387      0.00000
     15       1.9281      0.00000
     16       2.2142      0.00000
     17       2.8229      0.00000
     18       3.7989      0.00000
     19       4.0133      0.00000
     20       4.5194      0.00000

 k-point   128 :       0.1497    0.1497    0.0000
  band No.  band energies     occupation 
      1     -23.8539      2.00000
      2     -23.8242      2.00000
      3     -23.8020      2.00000
      4     -23.7931      2.00000
      5     -23.7824      2.00000
      6     -15.5086      2.00000
      7     -14.4611      2.00000
      8      -8.6570      2.00000
      9      -5.4594      2.00000
     10      -5.2753      2.00000
     11      -3.9780      2.00000
     12      -3.4609      2.00000
     13      -3.1977      2.00000
     14      -0.5180      0.00000
     15       1.8994      0.00000
     16       2.1431      0.00000
     17       2.8026      0.00000
     18       3.7425      0.00000
     19       3.9415      0.00000
     20       4.4928      0.00000

 k-point   129 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -23.8528      2.00000
      2     -23.8245      2.00000
      3     -23.8015      2.00000
      4     -23.7932      2.00000
      5     -23.7836      2.00000
      6     -15.5571      2.00000
      7     -14.4864      2.00000
      8      -8.6122      2.00000
      9      -5.3442      2.00000
     10      -5.2061      2.00000
     11      -3.9259      2.00000
     12      -3.4010      2.00000
     13      -3.2033      2.00000
     14      -0.4981      0.00000
     15       1.8644      0.00000
     16       2.0720      0.00000
     17       2.7842      0.00000
     18       3.6827      0.00000
     19       3.8700      0.00000
     20       4.4791      0.00000

 k-point   130 :       0.1361    0.1361    0.0000
  band No.  band energies     occupation 
      1     -23.8516      2.00000
      2     -23.8250      2.00000
      3     -23.8011      2.00000
      4     -23.7934      2.00000
      5     -23.7848      2.00000
      6     -15.6041      2.00000
      7     -14.5117      2.00000
      8      -8.5709      2.00000
      9      -5.2244      2.00000
     10      -5.1312      2.00000
     11      -3.8797      2.00000
     12      -3.3410      2.00000
     13      -3.2064      2.00000
     14      -0.4793      0.00000
     15       1.8232      0.00000
     16       2.0017      0.00000
     17       2.7657      0.00000
     18       3.6198      0.00000
     19       3.7990      0.00000
     20       4.4784      0.00000

 k-point   131 :       0.1293    0.1293    0.0000
  band No.  band energies     occupation 
      1     -23.8504      2.00000
      2     -23.8255      2.00000
      3     -23.8005      2.00000
      4     -23.7936      2.00000
      5     -23.7859      2.00000
      6     -15.6494      2.00000
      7     -14.5369      2.00000
      8      -8.5331      2.00000
      9      -5.1005      2.00000
     10      -5.0503      2.00000
     11      -3.8402      2.00000
     12      -3.2815      2.00000
     13      -3.2062      2.00000
     14      -0.4626      0.00000
     15       1.7764      0.00000
     16       1.9333      0.00000
     17       2.7447      0.00000
     18       3.5548      0.00000
     19       3.7289      0.00000
     20       4.4901      0.00000

 k-point   132 :       0.1224    0.1224    0.0000
  band No.  band energies     occupation 
      1     -23.8493      2.00000
      2     -23.8260      2.00000
      3     -23.8000      2.00000
      4     -23.7937      2.00000
      5     -23.7870      2.00000
      6     -15.6930      2.00000
      7     -14.5618      2.00000
      8      -8.4989      2.00000
      9      -4.9728      2.00000
     10      -4.9633      2.00000
     11      -3.8077      2.00000
     12      -3.2232      2.00000
     13      -3.2022      2.00000
     14      -0.4486      0.00000
     15       1.7244      0.00000
     16       1.8680      0.00000
     17       2.7187      0.00000
     18       3.4894      0.00000
     19       3.6599      0.00000
     20       4.5129      0.00000

 k-point   133 :       0.1156    0.1156    0.0000
  band No.  band energies     occupation 
      1     -23.8481      2.00000
      2     -23.8267      2.00000
      3     -23.7994      2.00000
      4     -23.7940      2.00000
      5     -23.7880      2.00000
      6     -15.7346      2.00000
      7     -14.5862      2.00000
      8      -8.4683      2.00000
      9      -4.8704      2.00000
     10      -4.8418      2.00000
     11      -3.7824      2.00000
     12      -3.1938      2.00000
     13      -3.1667      2.00000
     14      -0.4387      0.00000
     15       1.6674      0.00000
     16       1.8072      0.00000
     17       2.6854      0.00000
     18       3.4255      0.00000
     19       3.5923      0.00000
     20       4.5470      0.00000

 k-point   134 :       0.1088    0.1088    0.0000
  band No.  band energies     occupation 
      1     -23.8469      2.00000
      2     -23.8274      2.00000
      3     -23.7988      2.00000
      4     -23.7942      2.00000
      5     -23.7889      2.00000
      6     -15.7744      2.00000
      7     -14.6100      2.00000
      8      -8.4411      2.00000
      9      -4.7717      2.00000
     10      -4.7080      2.00000
     11      -3.7641      2.00000
     12      -3.1813      2.00000
     13      -3.1126      2.00000
     14      -0.4340      0.00000
     15       1.6056      0.00000
     16       1.7523      0.00000
     17       2.6429      0.00000
     18       3.3655      0.00000
     19       3.5263      0.00000
     20       4.5945      0.00000

 k-point   135 :       0.1020    0.1020    0.0000
  band No.  band energies     occupation 
      1     -23.8458      2.00000
      2     -23.8281      2.00000
      3     -23.7981      2.00000
      4     -23.7946      2.00000
      5     -23.7897      2.00000
      6     -15.8120      2.00000
      7     -14.6331      2.00000
      8      -8.4173      2.00000
      9      -4.6675      2.00000
     10      -4.5721      2.00000
     11      -3.7522      2.00000
     12      -3.1649      2.00000
     13      -3.0614      2.00000
     14      -0.4361      0.00000
     15       1.5389      0.00000
     16       1.7049      0.00000
     17       2.5906      0.00000
     18       3.3110      0.00000
     19       3.4621      0.00000
     20       4.5478      0.00000

 k-point   136 :       0.0952    0.0952    0.0000
  band No.  band energies     occupation 
      1     -23.8447      2.00000
      2     -23.8289      2.00000
      3     -23.7975      2.00000
      4     -23.7950      2.00000
      5     -23.7903      2.00000
      6     -15.8476      2.00000
      7     -14.6553      2.00000
      8      -8.3965      2.00000
      9      -4.5582      2.00000
     10      -4.4347      2.00000
     11      -3.7459      2.00000
     12      -3.1453      2.00000
     13      -3.0134      2.00000
     14      -0.4464      0.00000
     15       1.4670      0.00000
     16       1.6665      0.00000
     17       2.5290      0.00000
     18       3.2631      0.00000
     19       3.3999      0.00000
     20       4.5058      0.00000

 k-point   137 :       0.0884    0.0884    0.0000
  band No.  band energies     occupation 
      1     -23.8437      2.00000
      2     -23.8297      2.00000
      3     -23.7969      2.00000
      4     -23.7955      2.00000
      5     -23.7908      2.00000
      6     -15.8809      2.00000
      7     -14.6764      2.00000
      8      -8.3787      2.00000
      9      -4.4444      2.00000
     10      -4.2966      2.00000
     11      -3.7440      2.00000
     12      -3.1232      2.00000
     13      -2.9689      2.00000
     14      -0.4662      0.00000
     15       1.3897      0.00000
     16       1.6384      0.00000
     17       2.4603      0.00000
     18       3.2217      0.00000
     19       3.3398      0.00000
     20       4.4247      0.00000

 k-point   138 :       0.0816    0.0816    0.0000
  band No.  band energies     occupation 
      1     -23.8427      2.00000
      2     -23.8305      2.00000
      3     -23.7962      2.00000
      4     -23.7961      2.00000
      5     -23.7911      2.00000
      6     -15.9121      2.00000
      7     -14.6965      2.00000
      8      -8.3635      2.00000
      9      -4.3267      2.00000
     10      -4.1590      2.00000
     11      -3.7454      2.00000
     12      -3.0994      2.00000
     13      -2.9283      2.00000
     14      -0.4965      0.00000
     15       1.3067      0.00000
     16       1.6217      0.00000
     17       2.3873      0.00000
     18       3.1863      0.00000
     19       3.2820      0.00000
     20       4.3676      0.00000

 k-point   139 :       0.0748    0.0748    0.0000
  band No.  band energies     occupation 
      1     -23.8418      2.00000
      2     -23.8313      2.00000
      3     -23.7967      2.00000
      4     -23.7956      2.00000
      5     -23.7913      2.00000
      6     -15.9409      2.00000
      7     -14.7153      2.00000
      8      -8.3507      2.00000
      9      -4.2060      2.00000
     10      -4.0230      2.00000
     11      -3.7490      2.00000
     12      -3.0745      2.00000
     13      -2.8917      2.00000
     14      -0.5377      0.00000
     15       1.2179      0.00000
     16       1.6166      0.00000
     17       2.3133      0.00000
     18       3.1559      0.00000
     19       3.2267      0.00000
     20       4.3134      0.00000

 k-point   140 :       0.0680    0.0680    0.0000
  band No.  band energies     occupation 
      1     -23.8409      2.00000
      2     -23.8321      2.00000
      3     -23.7973      2.00000
      4     -23.7950      2.00000
      5     -23.7915      2.00000
      6     -15.9673      2.00000
      7     -14.7329      2.00000
      8      -8.3400      2.00000
      9      -4.0831      2.00000
     10      -3.8912      2.00000
     11      -3.7529      2.00000
     12      -3.0489      2.00000
     13      -2.8593      2.00000
     14      -0.5894      0.00000
     15       1.1237      0.00000
     16       1.6228      0.00000
     17       2.2414      0.00000
     18       3.1297      0.00000
     19       3.1740      0.00000
     20       4.2623      0.00000

 k-point   141 :       0.0612    0.0612    0.0000
  band No.  band energies     occupation 
      1     -23.8401      2.00000
      2     -23.8328      2.00000
      3     -23.7979      2.00000
      4     -23.7945      2.00000
      5     -23.7916      2.00000
      6     -15.9914      2.00000
      7     -14.7490      2.00000
      8      -8.3311      2.00000
      9      -3.9592      2.00000
     10      -3.7845      2.00000
     11      -3.7371      2.00000
     12      -3.0225      2.00000
     13      -2.8313      2.00000
     14      -0.6506      0.00000
     15       1.0251      0.00000
     16       1.6394      0.00000
     17       2.1740      0.00000
     18       3.1068      0.00000
     19       3.1240      0.00000
     20       4.2147      0.00000

 k-point   142 :       0.0544    0.0544    0.0000
  band No.  band energies     occupation 
      1     -23.8394      2.00000
      2     -23.8335      2.00000
      3     -23.7985      2.00000
      4     -23.7939      2.00000
      5     -23.7916      2.00000
      6     -16.0130      2.00000
      7     -14.7636      2.00000
      8      -8.3239      2.00000
      9      -3.8356      2.00000
     10      -3.7752      2.00000
     11      -3.6311      2.00000
     12      -2.9952      2.00000
     13      -2.8079      2.00000
     14      -0.7196      0.00000
     15       0.9239      0.00000
     16       1.6648      0.00000
     17       2.1128      0.00000
     18       3.0769      0.00000
     19       3.0869      0.00000
     20       4.1708      0.00000

 k-point   143 :       0.0476    0.0476    0.0000
  band No.  band energies     occupation 
      1     -23.8387      2.00000
      2     -23.8342      2.00000
      3     -23.7990      2.00000
      4     -23.7934      2.00000
      5     -23.7917      2.00000
      6     -16.0322      2.00000
      7     -14.7767      2.00000
      8      -8.3181      2.00000
      9      -3.7807      2.00000
     10      -3.7139      2.00000
     11      -3.5194      2.00000
     12      -2.9665      2.00000
     13      -2.7891      2.00000
     14      -0.7940      0.00000
     15       0.8222      0.00000
     16       1.6969      0.00000
     17       2.0587      0.00000
     18       3.0330      0.00000
     19       3.0695      0.00000
     20       4.1309      0.00000

 k-point   144 :       0.0408    0.0408    0.0000
  band No.  band energies     occupation 
      1     -23.8382      2.00000
      2     -23.8348      2.00000
      3     -23.7994      2.00000
      4     -23.7930      2.00000
      5     -23.7917      2.00000
      6     -16.0489      2.00000
      7     -14.7881      2.00000
      8      -8.3135      2.00000
      9      -3.7870      2.00000
     10      -3.5959      2.00000
     11      -3.4189      2.00000
     12      -2.9357      2.00000
     13      -2.7752      2.00000
     14      -0.8709      0.00000
     15       0.7232      0.00000
     16       1.7333      0.00000
     17       2.0123      0.00000
     18       2.9926      0.00000
     19       3.0546      0.00000
     20       4.0954      0.00000

 k-point   145 :       0.0340    0.0340    0.0000
  band No.  band energies     occupation 
      1     -23.8377      2.00000
      2     -23.8353      2.00000
      3     -23.7998      2.00000
      4     -23.7926      2.00000
      5     -23.7917      2.00000
      6     -16.0630      2.00000
      7     -14.7979      2.00000
      8      -8.3099      2.00000
      9      -3.7930      2.00000
     10      -3.4842      2.00000
     11      -3.3334      2.00000
     12      -2.9025      2.00000
     13      -2.7663      2.00000
     14      -0.9467      0.00000
     15       0.6300      0.00000
     16       1.7711      0.00000
     17       1.9735      0.00000
     18       2.9562      0.00000
     19       3.0420      0.00000
     20       4.0645      0.00000

 k-point   146 :       0.0272    0.0272    0.0000
  band No.  band energies     occupation 
      1     -23.8373      2.00000
      2     -23.8358      2.00000
      3     -23.8001      2.00000
      4     -23.7923      2.00000
      5     -23.7917      2.00000
      6     -16.0746      2.00000
      7     -14.8060      2.00000
      8      -8.3071      2.00000
      9      -3.7982      2.00000
     10      -3.3816      2.00000
     11      -3.2653      2.00000
     12      -2.8673      2.00000
     13      -2.7626      2.00000
     14      -1.0177      0.00000
     15       0.5465      0.00000
     16       1.8077      0.00000
     17       1.9422      0.00000
     18       2.9244      0.00000
     19       3.0317      0.00000
     20       4.0386      0.00000

 k-point   147 :       0.0204    0.0204    0.0000
  band No.  band energies     occupation 
      1     -23.8370      2.00000
      2     -23.8361      2.00000
      3     -23.8003      2.00000
      4     -23.7921      2.00000
      5     -23.7917      2.00000
      6     -16.0836      2.00000
      7     -14.8123      2.00000
      8      -8.3051      2.00000
      9      -3.8025      2.00000
     10      -3.2921      2.00000
     11      -3.2152      2.00000
     12      -2.8327      2.00000
     13      -2.7636      2.00000
     14      -1.0795      0.00000
     15       0.4764      0.00000
     16       1.8401      0.00000
     17       1.9182      0.00000
     18       2.8981      0.00000
     19       3.0236      0.00000
     20       4.0180      0.00000

 k-point   148 :       0.0136    0.0136    0.0000
  band No.  band energies     occupation 
      1     -23.8368      2.00000
      2     -23.8364      2.00000
      3     -23.8005      2.00000
      4     -23.7919      2.00000
      5     -23.7917      2.00000
      6     -16.0901      2.00000
      7     -14.8168      2.00000
      8      -8.3037      2.00000
      9      -3.8056      2.00000
     10      -3.2207      2.00000
     11      -3.1818      2.00000
     12      -2.8030      2.00000
     13      -2.7680      2.00000
     14      -1.1278      0.00000
     15       0.4233      0.00000
     16       1.8657      0.00000
     17       1.9012      0.00000
     18       2.8782      0.00000
     19       3.0178      0.00000
     20       4.0030      0.00000

 k-point   149 :       0.0068    0.0068    0.0000
  band No.  band energies     occupation 
      1     -23.8366      2.00000
      2     -23.8365      2.00000
      3     -23.8006      2.00000
      4     -23.7918      2.00000
      5     -23.7917      2.00000
      6     -16.0940      2.00000
      7     -14.8195      2.00000
      8      -8.3030      2.00000
      9      -3.8075      2.00000
     10      -3.1735      2.00000
     11      -3.1629      2.00000
     12      -2.7829      2.00000
     13      -2.7733      2.00000
     14      -1.1587      0.00000
     15       0.3900      0.00000
     16       1.8821      0.00000
     17       1.8911      0.00000
     18       2.8657      0.00000
     19       3.0144      0.00000
     20       3.9939      0.00000

 k-point   150 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8366      2.00000
      2     -23.8366      2.00000
      3     -23.8006      2.00000
      4     -23.7917      2.00000
      5     -23.7917      2.00000
      6     -16.0953      2.00000
      7     -14.8205      2.00000
      8      -8.3027      2.00000
      9      -3.8082      2.00000
     10      -3.1569      2.00000
     11      -3.1568      2.00000
     12      -2.7757      2.00000
     13      -2.7757      2.00000
     14      -1.1693      0.00000
     15       0.3787      0.00000
     16       1.8878      0.00000
     17       1.8878      0.00000
     18       2.8615      0.00000
     19       3.0132      0.00000
     20       3.9909      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
-23.826   0.000  -0.000   0.009   0.000   6.907  -0.000   0.000
  0.000 -23.811  -0.000   0.000   0.009  -0.000   6.900   0.000
 -0.000  -0.000 -23.821   0.000   0.000   0.000   0.000   6.904
  0.009   0.000   0.000 -23.811   0.000  -0.004  -0.000  -0.000
  0.000   0.009   0.000   0.000 -23.826  -0.000  -0.004  -0.000
  6.907  -0.000   0.000  -0.004  -0.000   2.696   0.000  -0.000
 -0.000   6.900   0.000  -0.000  -0.004   0.000   2.698  -0.000
  0.000   0.000   6.904  -0.000  -0.000  -0.000  -0.000   2.697
 -0.004  -0.000  -0.000   6.900  -0.000   0.000   0.000   0.000
 -0.000  -0.004  -0.000  -0.000   6.907  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.002
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  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        1.049   0.972  10.088  12.109
    2        1.478   2.337   0.023   3.838
    3        1.478   2.337   0.023   3.838
--------------------------------------------------
tot          4.004   5.646  10.135  19.784
 
    CHARGE:  cpu time    0.3548: real time    0.3556
    FORLOC:  cpu time    0.0034: real time    0.0034
    FORNL :  cpu time    2.2636: real time    2.2690
    STRESS:  cpu time    6.7610: real time    6.7800
    FORCOR:  cpu time    0.0700: real time    0.0702
    FORHAR:  cpu time    0.0219: real time    0.0222
    OFIELD:  cpu time    0.0002: real time    0.0003

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

         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)   -0.40588

 E6    (eV) :    -0.1372
 E8    (eV) :    -0.2687
 % E8        : 66.20
    FORVDW:  cpu time    0.0470: real time    0.0470

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    21.69146    21.69146    21.69146
  Ewald    3895.30396  3895.30396 -5112.62121    -0.00000     0.00000    -0.00000
  Hartree  4426.40594  4426.40594 -4049.77873     0.00000    -0.00000     0.00000
  E(xc)    -115.20734  -115.20734  -115.36778    -0.00000    -0.00000     0.00000
  Local   -8782.06858 -8782.06861  8699.89805    -0.00002    -0.00000     0.00000
  n-local   146.40575   148.02383   146.36805    -2.28049     0.48074     1.40478
  augment   173.68611   173.68616   173.92838     0.00004    -0.00001     0.00002
  Kinetic   231.74467   236.89808   235.77942    -5.56244     0.53028     2.37080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.34664    -0.34664    -0.05042     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       1.00108     1.00108    -0.15277    -0.00000    -0.00000     0.00000
  in kB       6.81917     6.81917    -1.04062    -0.00000    -0.00000     0.00000
  external pressure =        4.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      235.21
      direct lattice vectors                 reciprocal lattice vectors
     3.850052672  0.000000000  0.000000000     0.259736706  0.149959057 -0.000000000
    -1.925026336  3.334243420  0.000000000    -0.000000000  0.299918115 -0.000000000
     0.000000000  0.000000000 18.322532177     0.000000000  0.000000000  0.054577609

  length of vectors
     3.850052672  3.850052672 18.322532177     0.299918115  0.299918115  0.054577609


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.841E-13 -.298E-13 0.250E-11   0.847E-15 -.216E-13 0.000E+00   0.211E-21 -.158E-24 0.000E+00   -.137E-12 -.318E-14 -.679E-13
   -.844E-06 0.447E-06 -.576E+03   -.121E-06 0.713E-07 0.579E+03   -.466E-16 0.126E-16 -.272E+01   -.131E-03 0.754E-04 -.630E+00
   0.844E-06 -.447E-06 0.576E+03   0.121E-06 -.713E-07 -.579E+03   0.674E-16 0.151E-16 0.272E+01   0.131E-03 -.754E-04 0.630E+00
 -----------------------------------------------------------------------------------------------
   0.267E-12 0.478E-12 0.218E-11   -.770E-14 -.145E-13 0.000E+00   0.208E-16 0.278E-16 0.000E+00   -.134E-12 0.192E-13 -.709E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      9.16127         0.000000     -0.000000      0.000000
      1.92503      1.11141     10.76271         0.000000      0.000000      0.053389
     -0.00000      2.22283      7.55982        -0.000000     -0.000000     -0.053389
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -11.55089562 eV

  energy  without entropy=      -11.55089562  energy(sigma->0) =      -11.55089562
 


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


    POTLOK:  cpu time    0.3165: real time    0.3172


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


     LOOP+:  cpu time   90.2073: real time   90.4284
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.049   0.972  10.088  12.109
    2        1.478   2.337   0.023   3.838
    3        1.478   2.337   0.023   3.838
--------------------------------------------------
tot          4.004   5.646  10.135  19.784
 

 total amount of memory used by VASP MPI-rank0    50396. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:        758. kBytes
   fftplans  :       2451. kBytes
   grid      :       3972. kBytes
   one-center:         15. kBytes
   wavefun   :      13200. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       95.514
                            User time (sec):       89.103
                          System time (sec):        6.411
                         Elapsed time (sec):       96.156
  
                   Maximum memory used (kb):      149984.
                   Average memory used (kb):           0.
  
                          Minor page faults:        34027
                          Major page faults:            0
                 Voluntary context switches:         1097
