 vasp.6.6.1 17Jul2026 (build Oct 12 2026 21:50:18) complex                       
 executed on              LinuxNV date 2026.10.27  19:33:30
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = si-optics-hdf5
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = -1
   NSW = 0
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2
   LORBIT = 11
   NBANDS = 32
   NEDOS = 1001
   LH5 = .TRUE.
   LELF = .FALSE.
   NPAR = 1
   LOPTICS = .TRUE.
   CSHIFT = .1

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0004 (will be added to EATOM!!)
 
 
 POSCAR: Si
  positions in direct lattice
  No initial velocities read in


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.37   2 2.37   2 2.37   2 2.37
   2  0.250  0.250  0.250-   1 2.37   1 2.37   1 2.37   1 2.37
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4689259126
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7344629563,   2.7344629563)
 A2 = (   2.7344629563,   0.0000000000,   2.7344629563)
 A3 = (   2.7344629563,   2.7344629563,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      40.8927

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.250000000  0.250000000  0.250000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2

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

 
 
 KPOINTS: Gamma mesh                              

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:   11   11   11

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.016622842  0.016622842  0.016622842     0.090909091 -0.000000000 -0.000000000
     0.016622842 -0.016622842  0.016622842    -0.000000000  0.090909091  0.000000000
     0.016622842  0.016622842 -0.016622842     0.000000000  0.000000000  0.090909091

  Length of vectors
     0.028791607  0.028791607  0.028791607

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     56 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.090909  0.000000  0.000000      8.000000
  0.181818  0.000000  0.000000      8.000000
  0.272727  0.000000  0.000000      8.000000
  0.363636  0.000000  0.000000      8.000000
  0.454545  0.000000  0.000000      8.000000
  0.090909  0.090909  0.000000      6.000000
  0.181818  0.090909  0.000000     24.000000
  0.272727  0.090909  0.000000     24.000000
  0.363636  0.090909  0.000000     24.000000
  0.454545  0.090909  0.000000     24.000000
 -0.454545  0.090909  0.000000     24.000000
 -0.363636  0.090909  0.000000     24.000000
 -0.272727  0.090909  0.000000     24.000000
 -0.181818  0.090909  0.000000     24.000000
 -0.090909  0.090909  0.000000     12.000000
  0.181818  0.181818  0.000000      6.000000
  0.272727  0.181818  0.000000     24.000000
  0.363636  0.181818  0.000000     24.000000
  0.454545  0.181818  0.000000     24.000000
 -0.454545  0.181818  0.000000     24.000000
 -0.363636  0.181818  0.000000     24.000000
 -0.272727  0.181818  0.000000     24.000000
 -0.181818  0.181818  0.000000     12.000000
  0.272727  0.272727  0.000000      6.000000
  0.363636  0.272727  0.000000     24.000000
  0.454545  0.272727  0.000000     24.000000
 -0.454545  0.272727  0.000000     24.000000
 -0.363636  0.272727  0.000000     24.000000
 -0.272727  0.272727  0.000000     12.000000
  0.363636  0.363636  0.000000      6.000000
  0.454545  0.363636  0.000000     24.000000
 -0.454545  0.363636  0.000000     24.000000
 -0.363636  0.363636  0.000000     12.000000
  0.454545  0.454545  0.000000      6.000000
 -0.454545  0.454545  0.000000     12.000000
  0.272727  0.181818  0.090909     24.000000
  0.363636  0.181818  0.090909     48.000000
  0.454545  0.181818  0.090909     48.000000
 -0.454545  0.181818  0.090909     48.000000
  0.363636  0.272727  0.090909     24.000000
  0.454545  0.272727  0.090909     48.000000
 -0.454545  0.272727  0.090909     48.000000
 -0.363636  0.272727  0.090909     48.000000
 -0.272727  0.272727  0.090909     48.000000
 -0.181818  0.272727  0.090909     24.000000
  0.454545  0.363636  0.090909     24.000000
 -0.454545  0.363636  0.090909     48.000000
 -0.363636  0.363636  0.090909     48.000000
 -0.272727  0.363636  0.090909     24.000000
 -0.454545  0.454545  0.090909     24.000000
 -0.363636  0.454545  0.090909     24.000000
 -0.454545  0.363636  0.181818     24.000000
 -0.363636  0.363636  0.181818     48.000000
 -0.363636  0.454545  0.181818     24.000000
 -0.272727  0.454545  0.181818     24.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.016623  0.016623  0.016623      8.000000
 -0.033246  0.033246  0.033246      8.000000
 -0.049869  0.049869  0.049869      8.000000
 -0.066491  0.066491  0.066491      8.000000
 -0.083114  0.083114  0.083114      8.000000
  0.000000  0.000000  0.033246      6.000000
 -0.016623  0.016623  0.049869     24.000000
 -0.033246  0.033246  0.066491     24.000000
 -0.049869  0.049869  0.083114     24.000000
 -0.066491  0.066491  0.099737     24.000000
  0.099737 -0.099737 -0.066491     24.000000
  0.083114 -0.083114 -0.049869     24.000000
  0.066491 -0.066491 -0.033246     24.000000
  0.049869 -0.049869 -0.016623     24.000000
  0.033246 -0.033246  0.000000     12.000000
  0.000000  0.000000  0.066491      6.000000
 -0.016623  0.016623  0.083114     24.000000
 -0.033246  0.033246  0.099737     24.000000
 -0.049869  0.049869  0.116360     24.000000
  0.116360 -0.116360 -0.049869     24.000000
  0.099737 -0.099737 -0.033246     24.000000
  0.083114 -0.083114 -0.016623     24.000000
  0.066491 -0.066491  0.000000     12.000000
  0.000000  0.000000  0.099737      6.000000
 -0.016623  0.016623  0.116360     24.000000
 -0.033246  0.033246  0.132983     24.000000
  0.132983 -0.132983 -0.033246     24.000000
  0.116360 -0.116360 -0.016623     24.000000
  0.099737 -0.099737  0.000000     12.000000
  0.000000  0.000000  0.132983      6.000000
 -0.016623  0.016623  0.149606     24.000000
  0.149606 -0.149606 -0.016623     24.000000
  0.132983 -0.132983  0.000000     12.000000
  0.000000  0.000000  0.166228      6.000000
  0.166228 -0.166228  0.000000     12.000000
  0.000000  0.033246  0.066491     24.000000
 -0.016623  0.049869  0.083114     48.000000
 -0.033246  0.066491  0.099737     48.000000
  0.132983 -0.099737 -0.066491     48.000000
  0.000000  0.033246  0.099737     24.000000
 -0.016623  0.049869  0.116360     48.000000
  0.149606 -0.116360 -0.049869     48.000000
  0.132983 -0.099737 -0.033246     48.000000
  0.116360 -0.083114 -0.016623     48.000000
  0.099737 -0.066491  0.000000     24.000000
  0.000000  0.033246  0.132983     24.000000
  0.166228 -0.132983 -0.033246     48.000000
  0.149606 -0.116360 -0.016623     48.000000
  0.132983 -0.099737  0.000000     24.000000
  0.182851 -0.149606 -0.016623     24.000000
  0.166228 -0.132983 -0.000000     24.000000
  0.182851 -0.116360 -0.049869     24.000000
  0.166228 -0.099737 -0.033246     48.000000
  0.182851 -0.116360 -0.016623     24.000000
  0.166228 -0.099737  0.000000     24.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     56   k-points in BZ     NKDIM =     56   number of bands    NBANDS=     32
   number of dos      NEDOS =   1001   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  27000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  22273
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=    60 NGYF=   60 NGZF=   60
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  12.90, 12.90, 12.90 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.79, 25.79, 25.79 a.u.

 SYSTEM =  si-optics-hdf5                          
 POSCAR =  Si                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   7.39  7.39  7.39*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   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
   MAXDIS =   0.00    maximum displacement; if above reset density
   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 = 0.13E+47 mass=  -0.342E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.45       137.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.950363  1.795925 12.288640  0.903190
  Thomas-Fermi vector in A             =   2.078733
 
 Write flags
   LH5          =      T    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 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
   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
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            28
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.001
  -0.01662284  0.01662284  0.01662284       0.006
  -0.03324568  0.03324568  0.03324568       0.006
  -0.04986853  0.04986853  0.04986853       0.006
  -0.06649137  0.06649137  0.06649137       0.006
  -0.08311421  0.08311421  0.08311421       0.006
   0.00000000  0.00000000  0.03324568       0.005
  -0.01662284  0.01662284  0.04986853       0.018
  -0.03324568  0.03324568  0.06649137       0.018
  -0.04986853  0.04986853  0.08311421       0.018
  -0.06649137  0.06649137  0.09973705       0.018
   0.09973705 -0.09973705 -0.06649137       0.018
   0.08311421 -0.08311421 -0.04986853       0.018
   0.06649137 -0.06649137 -0.03324568       0.018
   0.04986853 -0.04986853 -0.01662284       0.018
   0.03324568 -0.03324568  0.00000000       0.009
   0.00000000  0.00000000  0.06649137       0.005
  -0.01662284  0.01662284  0.08311421       0.018
  -0.03324568  0.03324568  0.09973705       0.018
  -0.04986853  0.04986853  0.11635989       0.018
   0.11635989 -0.11635989 -0.04986853       0.018
   0.09973705 -0.09973705 -0.03324568       0.018
   0.08311421 -0.08311421 -0.01662284       0.018
   0.06649137 -0.06649137  0.00000000       0.009
   0.00000000  0.00000000  0.09973705       0.005
  -0.01662284  0.01662284  0.11635989       0.018
  -0.03324568  0.03324568  0.13298274       0.018
   0.13298274 -0.13298274 -0.03324568       0.018
   0.11635989 -0.11635989 -0.01662284       0.018
   0.09973705 -0.09973705  0.00000000       0.009
   0.00000000  0.00000000  0.13298274       0.005
  -0.01662284  0.01662284  0.14960558       0.018
   0.14960558 -0.14960558 -0.01662284       0.018
   0.13298274 -0.13298274  0.00000000       0.009
   0.00000000  0.00000000  0.16622842       0.005
   0.16622842 -0.16622842  0.00000000       0.009
   0.00000000  0.03324568  0.06649137       0.018
  -0.01662284  0.04986853  0.08311421       0.036
  -0.03324568  0.06649137  0.09973705       0.036
   0.13298274 -0.09973705 -0.06649137       0.036
   0.00000000  0.03324568  0.09973705       0.018
  -0.01662284  0.04986853  0.11635989       0.036
   0.14960558 -0.11635989 -0.04986853       0.036
   0.13298274 -0.09973705 -0.03324568       0.036
   0.11635989 -0.08311421 -0.01662284       0.036
   0.09973705 -0.06649137  0.00000000       0.018
   0.00000000  0.03324568  0.13298274       0.018
   0.16622842 -0.13298274 -0.03324568       0.036
   0.14960558 -0.11635989 -0.01662284       0.036
   0.13298274 -0.09973705  0.00000000       0.018
   0.18285126 -0.14960558 -0.01662284       0.018
   0.16622842 -0.13298274 -0.00000000       0.018
   0.18285126 -0.11635989 -0.04986853       0.018
   0.16622842 -0.09973705 -0.03324568       0.036
   0.18285126 -0.11635989 -0.01662284       0.018
   0.16622842 -0.09973705  0.00000000       0.018
 
 k-points in reciprocal lattice and weights: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.001
   0.09090909  0.00000000  0.00000000       0.006
   0.18181818  0.00000000  0.00000000       0.006
   0.27272727  0.00000000  0.00000000       0.006
   0.36363636  0.00000000  0.00000000       0.006
   0.45454545  0.00000000  0.00000000       0.006
   0.09090909  0.09090909  0.00000000       0.005
   0.18181818  0.09090909  0.00000000       0.018
   0.27272727  0.09090909  0.00000000       0.018
   0.36363636  0.09090909  0.00000000       0.018
   0.45454545  0.09090909  0.00000000       0.018
  -0.45454545  0.09090909  0.00000000       0.018
  -0.36363636  0.09090909  0.00000000       0.018
  -0.27272727  0.09090909  0.00000000       0.018
  -0.18181818  0.09090909  0.00000000       0.018
  -0.09090909  0.09090909  0.00000000       0.009
   0.18181818  0.18181818  0.00000000       0.005
   0.27272727  0.18181818  0.00000000       0.018
   0.36363636  0.18181818  0.00000000       0.018
   0.45454545  0.18181818  0.00000000       0.018
  -0.45454545  0.18181818  0.00000000       0.018
  -0.36363636  0.18181818  0.00000000       0.018
  -0.27272727  0.18181818  0.00000000       0.018
  -0.18181818  0.18181818  0.00000000       0.009
   0.27272727  0.27272727  0.00000000       0.005
   0.36363636  0.27272727  0.00000000       0.018
   0.45454545  0.27272727  0.00000000       0.018
  -0.45454545  0.27272727  0.00000000       0.018
  -0.36363636  0.27272727  0.00000000       0.018
  -0.27272727  0.27272727  0.00000000       0.009
   0.36363636  0.36363636  0.00000000       0.005
   0.45454545  0.36363636  0.00000000       0.018
  -0.45454545  0.36363636  0.00000000       0.018
  -0.36363636  0.36363636  0.00000000       0.009
   0.45454545  0.45454545  0.00000000       0.005
  -0.45454545  0.45454545  0.00000000       0.009
   0.27272727  0.18181818  0.09090909       0.018
   0.36363636  0.18181818  0.09090909       0.036
   0.45454545  0.18181818  0.09090909       0.036
  -0.45454545  0.18181818  0.09090909       0.036
   0.36363636  0.27272727  0.09090909       0.018
   0.45454545  0.27272727  0.09090909       0.036
  -0.45454545  0.27272727  0.09090909       0.036
  -0.36363636  0.27272727  0.09090909       0.036
  -0.27272727  0.27272727  0.09090909       0.036
  -0.18181818  0.27272727  0.09090909       0.018
   0.45454545  0.36363636  0.09090909       0.018
  -0.45454545  0.36363636  0.09090909       0.036
  -0.36363636  0.36363636  0.09090909       0.036
  -0.27272727  0.36363636  0.09090909       0.018
  -0.45454545  0.45454545  0.09090909       0.018
  -0.36363636  0.45454545  0.09090909       0.018
  -0.45454545  0.36363636  0.18181818       0.018
  -0.36363636  0.36363636  0.18181818       0.036
  -0.36363636  0.45454545  0.18181818       0.018
  -0.27272727  0.45454545  0.18181818       0.018
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.36723148  1.36723148  1.36723148
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    1243
 k-point     2 :   0.0909 0.0000 0.0000  plane waves:    1218
 k-point     3 :   0.1818 0.0000 0.0000  plane waves:    1209
 k-point     4 :   0.2727 0.0000 0.0000  plane waves:    1209
 k-point     5 :   0.3636 0.0000 0.0000  plane waves:    1188
 k-point     6 :   0.4545 0.0000 0.0000  plane waves:    1188
 k-point     7 :   0.0909 0.0909 0.0000  plane waves:    1219
 k-point     8 :   0.1818 0.0909 0.0000  plane waves:    1209
 k-point     9 :   0.2727 0.0909 0.0000  plane waves:    1202
 k-point    10 :   0.3636 0.0909 0.0000  plane waves:    1196
 k-point    11 :   0.4545 0.0909 0.0000  plane waves:    1191
 k-point    12 :  -0.4545 0.0909 0.0000  plane waves:    1195
 k-point    13 :  -0.3636 0.0909 0.0000  plane waves:    1194
 k-point    14 :  -0.2727 0.0909 0.0000  plane waves:    1195
 k-point    15 :  -0.1818 0.0909 0.0000  plane waves:    1210
 k-point    16 :  -0.0909 0.0909 0.0000  plane waves:    1213
 k-point    17 :   0.1818 0.1818 0.0000  plane waves:    1203
 k-point    18 :   0.2727 0.1818 0.0000  plane waves:    1208
 k-point    19 :   0.3636 0.1818 0.0000  plane waves:    1205
 k-point    20 :   0.4545 0.1818 0.0000  plane waves:    1198
 k-point    21 :  -0.4545 0.1818 0.0000  plane waves:    1202
 k-point    22 :  -0.3636 0.1818 0.0000  plane waves:    1189
 k-point    23 :  -0.2727 0.1818 0.0000  plane waves:    1190
 k-point    24 :  -0.1818 0.1818 0.0000  plane waves:    1199
 k-point    25 :   0.2727 0.2727 0.0000  plane waves:    1198
 k-point    26 :   0.3636 0.2727 0.0000  plane waves:    1201
 k-point    27 :   0.4545 0.2727 0.0000  plane waves:    1201
 k-point    28 :  -0.4545 0.2727 0.0000  plane waves:    1201
 k-point    29 :  -0.3636 0.2727 0.0000  plane waves:    1192
 k-point    30 :  -0.2727 0.2727 0.0000  plane waves:    1197
 k-point    31 :   0.3636 0.3636 0.0000  plane waves:    1206
 k-point    32 :   0.4545 0.3636 0.0000  plane waves:    1196
 k-point    33 :  -0.4545 0.3636 0.0000  plane waves:    1195
 k-point    34 :  -0.3636 0.3636 0.0000  plane waves:    1192
 k-point    35 :   0.4545 0.4545 0.0000  plane waves:    1190
 k-point    36 :  -0.4545 0.4545 0.0000  plane waves:    1190
 k-point    37 :   0.2727 0.1818 0.0909  plane waves:    1204
 k-point    38 :   0.3636 0.1818 0.0909  plane waves:    1197
 k-point    39 :   0.4545 0.1818 0.0909  plane waves:    1194
 k-point    40 :  -0.4545 0.1818 0.0909  plane waves:    1192
 k-point    41 :   0.3636 0.2727 0.0909  plane waves:    1202
 k-point    42 :   0.4545 0.2727 0.0909  plane waves:    1197
 k-point    43 :  -0.4545 0.2727 0.0909  plane waves:    1196
 k-point    44 :  -0.3636 0.2727 0.0909  plane waves:    1195
 k-point    45 :  -0.2727 0.2727 0.0909  plane waves:    1196
 k-point    46 :  -0.1818 0.2727 0.0909  plane waves:    1203
 k-point    47 :   0.4545 0.3636 0.0909  plane waves:    1197
 k-point    48 :  -0.4545 0.3636 0.0909  plane waves:    1194
 k-point    49 :  -0.3636 0.3636 0.0909  plane waves:    1188
 k-point    50 :  -0.2727 0.3636 0.0909  plane waves:    1189
 k-point    51 :  -0.4545 0.4545 0.0909  plane waves:    1199
 k-point    52 :  -0.3636 0.4545 0.0909  plane waves:    1191
 k-point    53 :  -0.4545 0.3636 0.1818  plane waves:    1196
 k-point    54 :  -0.3636 0.3636 0.1818  plane waves:    1202
 k-point    55 :  -0.3636 0.4545 0.1818  plane waves:    1194
 k-point    56 :  -0.2727 0.4545 0.1818  plane waves:    1193

 maximum and minimum number of plane-waves per node :      1243     1188

 maximum number of plane-waves:      1243
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


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


 total amount of memory used by VASP MPI-rank0    89886. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       4494. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      36098. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 60   NGY  = 60   NGZ  = 60)
  gives a total of   3375 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         21457 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.514
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0014: real time      0.0014


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.0430: real time      0.0430
    SETDIJ:  cpu time      0.0709: real time      0.0708
     EDDAV:  cpu time      2.3352: real time      2.3331
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4513: real time      2.4491

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) : 0.1222679E+02  (-0.2765819E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00027748
  eigenvalues    EBANDS =        24.56207225
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        12.22678696 eV

  energy without entropy =       12.22706444  energy(sigma->0) =       12.22692570


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




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


     EDDAV:  cpu time      2.4943: real time      2.4921
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4962: real time      2.4939

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.2268498E+02  (-0.2175643E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.87681955
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.45818826 eV

  energy without entropy =      -10.45818826  energy(sigma->0) =      -10.45818826


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




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


     EDDAV:  cpu time      2.4055: real time      2.4032
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.4073: real time      2.4050

 eigenvalue-minimisations  :  4488
 total energy-change (2. order) :-0.5578659E+00  (-0.5537108E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.31895364
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.01605418 eV

  energy without entropy =      -11.01605418  energy(sigma->0) =      -11.01605418


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




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


     EDDAV:  cpu time      2.2316: real time      2.2298
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2333: real time      2.2315

 eigenvalue-minimisations  :  4136
 total energy-change (2. order) :-0.1631281E-02  (-0.1631189E-02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.31732236
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.01768546 eV

  energy without entropy =      -11.01768546  energy(sigma->0) =      -11.01768546


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




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


     EDDAV:  cpu time      2.4000: real time      2.3978
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1312: real time      0.1310
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      2.5384: real time      2.5360

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.4895563E-05  (-0.4895536E-05)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4696102 magnetization 

 Broyden mixing:
  rms(total) = 0.47479E+00    rms(broyden)= 0.47479E+00
  rms(prec ) = 0.93026E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -11.32504224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.68560114
  PAW double counting   =       176.24759923     -141.06103558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.31731746
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.01769035 eV

  energy without entropy =      -11.01769035  energy(sigma->0) =      -11.01769035


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




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


    POTLOK:  cpu time      0.0072: real time      0.0072
    SETDIJ:  cpu time      0.0664: real time      0.0664
     EDDAV:  cpu time      2.2303: real time      2.2283
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1223: real time      0.1221
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      2.4337: real time      2.4316

 eigenvalue-minimisations  :  4112
 total energy-change (2. order) : 0.1158508E+00  (-0.3325983E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4641806 magnetization 

 Broyden mixing:
  rms(total) = 0.28998E+00    rms(broyden)= 0.28998E+00
  rms(prec ) = 0.55352E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5600
  2.5600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -12.78858594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.45573330
  PAW double counting   =       370.95330905     -335.86917361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         2.76927238
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90183951 eV

  energy without entropy =      -10.90183951  energy(sigma->0) =      -10.90183951


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




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


    POTLOK:  cpu time      0.0062: real time      0.0062
    SETDIJ:  cpu time      0.0665: real time      0.0664
     EDDAV:  cpu time      2.3305: real time      2.3286
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1217: real time      0.1216
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      2.5326: real time      2.5305

 eigenvalue-minimisations  :  4360
 total energy-change (2. order) : 0.5357133E-01  (-0.6958670E-02)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4577289 magnetization 

 Broyden mixing:
  rms(total) = 0.15574E-01    rms(broyden)= 0.15574E-01
  rms(prec ) = 0.38929E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8500
  1.2832  2.4168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.18635905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07081874
  PAW double counting   =       831.91185068     -796.96063383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.96862084
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84826819 eV

  energy without entropy =      -10.84826819  energy(sigma->0) =      -10.84826819


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




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


    POTLOK:  cpu time      0.0063: real time      0.0063
    SETDIJ:  cpu time      0.0672: real time      0.0671
     EDDAV:  cpu time      2.2066: real time      2.2049
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1210: real time      0.1210
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      2.4088: real time      2.4069

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) :-0.1026169E-02  (-0.2429947E-03)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4580879 magnetization 

 Broyden mixing:
  rms(total) = 0.98269E-02    rms(broyden)= 0.98269E-02
  rms(prec ) = 0.18359E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1047
  1.2670  2.9929  2.0541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.11908799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07306220
  PAW double counting   =       827.98412558     -793.01059505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.88025340
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84929435 eV

  energy without entropy =      -10.84929435  energy(sigma->0) =      -10.84929435


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




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


    POTLOK:  cpu time      0.0063: real time      0.0063
    SETDIJ:  cpu time      0.0658: real time      0.0657
     EDDAV:  cpu time      2.3174: real time      2.3154
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1215: real time      0.1214
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      2.5187: real time      2.5166

 eigenvalue-minimisations  :  4304
 total energy-change (2. order) :-0.3245871E-03  (-0.2651683E-04)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4583814 magnetization 

 Broyden mixing:
  rms(total) = 0.61848E-02    rms(broyden)= 0.61848E-02
  rms(prec ) = 0.71419E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8957
  2.8054  2.1678  1.7917  0.8180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.16574420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06085410
  PAW double counting   =       840.04887427     -805.06661448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.90564766
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84961894 eV

  energy without entropy =      -10.84961894  energy(sigma->0) =      -10.84961894


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




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


    POTLOK:  cpu time      0.0063: real time      0.0063
    SETDIJ:  cpu time      0.0664: real time      0.0663
     EDDAV:  cpu time      2.3016: real time      2.2998
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1219: real time      0.1218
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      2.5038: real time      2.5018

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) :-0.4485734E-05  (-0.4051005E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4583333 magnetization 

 Broyden mixing:
  rms(total) = 0.24631E-02    rms(broyden)= 0.24631E-02
  rms(prec ) = 0.30190E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0403
  3.2823  2.6725  2.1297  1.2129  0.9041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.16970467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06133461
  PAW double counting   =       833.85599860     -798.87494524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.91129057
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84962343 eV

  energy without entropy =      -10.84962343  energy(sigma->0) =      -10.84962343


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




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


    POTLOK:  cpu time      0.0062: real time      0.0062
    SETDIJ:  cpu time      0.0660: real time      0.0660
     EDDAV:  cpu time      2.2602: real time      2.2583
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1216: real time      0.1215
    MIXING:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      2.4617: real time      2.4597

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.5910828E-05  (-0.5455765E-06)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4583263 magnetization 

 Broyden mixing:
  rms(total) = 0.57355E-03    rms(broyden)= 0.57355E-03
  rms(prec ) = 0.64845E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8499
  3.2253  2.6699  2.0772  1.4922  0.8680  0.7668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.17259116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06129659
  PAW double counting   =       829.13032965     -794.14887250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.91372934
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84962934 eV

  energy without entropy =      -10.84962934  energy(sigma->0) =      -10.84962934


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




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


    POTLOK:  cpu time      0.0064: real time      0.0065
    SETDIJ:  cpu time      0.0661: real time      0.0660
     EDDAV:  cpu time      2.1506: real time      2.1488
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2251: real time      2.2234

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1896206E-06  (-0.1271511E-07)
 number of electron       8.0000001 magnetization 
 augmentation part       -0.4583263 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.17304210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06143455
  PAW double counting   =       829.24175143     -794.26042183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.91444560
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84962953 eV

  energy without entropy =      -10.84962953  energy(sigma->0) =      -10.84962953


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4845       2 -83.4845
 
 
 
 E-fermi :   5.8411     XC(G=0):  -9.3269     alpha+bet :-11.7304

 val. band max:        5.6148213451   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.2515586131   @ k =   0.4545   0.4545   0.0000
 fundamental gap:      0.6367372680
 Fermi energy:         5.8410883736

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1990      2.00000
      2       5.6148      2.00000
      3       5.6148      2.00000
      4       5.6148      2.00000
      5       8.1718      0.00000
      6       8.1718      0.00000
      7       8.1718      0.00000
      8       8.7475      0.00000
      9      13.3241      0.00000
     10      13.3241      0.00000
     11      13.4921      0.00000
     12      16.7970      0.00000
     13      16.7970      0.00000
     14      16.7970      0.00000
     15      20.8883      0.00000
     16      28.4677      0.00000
     17      28.4677      0.00000
     18      28.4677      0.00000
     19      29.5485      0.00000
     20      29.5485      0.00000
     21      30.9953      0.00000
     22      30.9953      0.00000
     23      30.9953      0.00000
     24      34.5251      0.00000
     25      34.5251      0.00000
     26      34.5251      0.00000
     27      40.1081      0.00000
     28      40.1081      0.00000
     29      40.1081      0.00000
     30      43.4135      0.00000
     31      43.8838      0.00000
     32      43.8838      0.00000

 k-point     2 :       0.0909    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.0927      2.00000
      2       4.6299      2.00000
      3       5.4510      2.00000
      4       5.4510      2.00000
      5       8.1615      0.00000
      6       8.4134      0.00000
      7       8.4134      0.00000
      8       9.5695      0.00000
      9      13.0213      0.00000
     10      13.0213      0.00000
     11      13.9375      0.00000
     12      16.4333      0.00000
     13      17.4500      0.00000
     14      17.4500      0.00000
     15      21.5841      0.00000
     16      27.3142      0.00000
     17      27.3142      0.00000
     18      27.3881      0.00000
     19      29.2107      0.00000
     20      29.2107      0.00000
     21      31.4042      0.00000
     22      31.4042      0.00000
     23      31.9178      0.00000
     24      34.6220      0.00000
     25      35.8071      0.00000
     26      35.8071      0.00000
     27      38.7042      0.00000
     28      39.8195      0.00000
     29      39.8195      0.00000
     30      42.8487      0.00000
     31      42.8487      0.00000
     32      43.7958      0.00000

 k-point     3 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7780      2.00000
      2       2.9698      2.00000
      3       5.1161      2.00000
      4       5.1161      2.00000
      5       7.8399      0.00000
      6       8.8805      0.00000
      7       8.8805      0.00000
      8      11.1658      0.00000
      9      12.6723      0.00000
     10      12.6723      0.00000
     11      14.6763      0.00000
     12      16.2833      0.00000
     13      18.9168      0.00000
     14      18.9168      0.00000
     15      23.0615      0.00000
     16      24.9499      0.00000
     17      24.9499      0.00000
     18      25.6901      0.00000
     19      29.2752      0.00000
     20      29.2752      0.00000
     21      31.7081      0.00000
     22      31.7081      0.00000
     23      33.2237      0.00000
     24      34.9038      0.00000
     25      36.0201      0.00000
     26      37.9362      0.00000
     27      37.9362      0.00000
     28      39.1336      0.00000
     29      39.1336      0.00000
     30      40.3910      0.00000
     31      40.3910      0.00000
     32      43.0940      0.00000

 k-point     4 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.2714      2.00000
      2       1.3332      2.00000
      3       4.7970      2.00000
      4       4.7970      2.00000
      5       7.4930      0.00000
      6       9.1334      0.00000
      7       9.1334      0.00000
      8      12.7332      0.00000
      9      12.9484      0.00000
     10      12.9484      0.00000
     11      14.4689      0.00000
     12      17.7991      0.00000
     13      20.4152      0.00000
     14      20.4152      0.00000
     15      22.9117      0.00000
     16      22.9117      0.00000
     17      23.0808      0.00000
     18      25.8851      0.00000
     19      29.4106      0.00000
     20      29.4106      0.00000
     21      31.9427      0.00000
     22      31.9427      0.00000
     23      32.5243      0.00000
     24      34.8003      0.00000
     25      35.3365      0.00000
     26      36.4472      0.00000
     27      36.4472      0.00000
     28      38.5383      0.00000
     29      38.5383      0.00000
     30      39.5864      0.00000
     31      39.5864      0.00000
     32      42.8165      0.00000

 k-point     5 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6243      2.00000
      2      -0.0992      2.00000
      3       4.5681      2.00000
      4       4.5681      2.00000
      5       7.2335      0.00000
      6       9.0830      0.00000
      7       9.0830      0.00000
      8      13.4580      0.00000
      9      13.9842      0.00000
     10      13.9842      0.00000
     11      14.9575      0.00000
     12      19.4279      0.00000
     13      19.4799      0.00000
     14      19.4799      0.00000
     15      22.0326      0.00000
     16      23.7286      0.00000
     17      23.7286      0.00000
     18      28.0989      0.00000
     19      29.2866      0.00000
     20      29.2866      0.00000
     21      29.5619      0.00000
     22      32.0755      0.00000
     23      32.0755      0.00000
     24      33.8948      0.00000
     25      33.8948      0.00000
     26      35.1625      0.00000
     27      35.8352      0.00000
     28      37.8967      0.00000
     29      37.8967      0.00000
     30      38.8833      0.00000
     31      38.8833      0.00000
     32      40.1735      0.00000

 k-point     6 :       0.4545    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.0290      2.00000
      2      -1.0945      2.00000
      3       4.4513      2.00000
      4       4.4513      2.00000
      5       7.0983      0.00000
      6       8.9806      0.00000
      7       8.9806      0.00000
      8      13.3416      0.00000
      9      15.4983      0.00000
     10      15.4983      0.00000
     11      16.4012      0.00000
     12      17.5076      0.00000
     13      17.5076      0.00000
     14      18.7240      0.00000
     15      23.6791      0.00000
     16      25.9730      0.00000
     17      25.9730      0.00000
     18      26.5268      0.00000
     19      28.1473      0.00000
     20      28.1473      0.00000
     21      30.4805      0.00000
     22      31.8467      0.00000
     23      31.8467      0.00000
     24      32.7513      0.00000
     25      32.7513      0.00000
     26      34.1273      0.00000
     27      36.2111      0.00000
     28      37.6455      0.00000
     29      37.6455      0.00000
     30      38.2464      0.00000
     31      38.2464      0.00000
     32      39.1253      0.00000

 k-point     7 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0571      2.00000
      2       4.7958      2.00000
      3       5.1325      2.00000
      4       5.1325      2.00000
      5       7.8574      0.00000
      6       8.8285      0.00000
      7       8.8285      0.00000
      8       9.4975      0.00000
      9      12.4681      0.00000
     10      13.4819      0.00000
     11      14.0878      0.00000
     12      17.0448      0.00000
     13      17.0448      0.00000
     14      17.3947      0.00000
     15      21.8802      0.00000
     16      26.8767      0.00000
     17      26.8767      0.00000
     18      28.1105      0.00000
     19      28.5722      0.00000
     20      28.6533      0.00000
     21      31.5576      0.00000
     22      31.8285      0.00000
     23      31.8285      0.00000
     24      35.5979      0.00000
     25      35.5979      0.00000
     26      36.0390      0.00000
     27      39.1376      0.00000
     28      39.1376      0.00000
     29      39.1969      0.00000
     30      41.8993      0.00000
     31      43.2324      0.00000
     32      43.5445      0.00000

 k-point     8 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.8110      2.00000
      2       3.4560      2.00000
      3       4.7426      2.00000
      4       4.9158      2.00000
      5       7.8901      0.00000
      6       8.8544      0.00000
      7       9.4125      0.00000
      8      10.4815      0.00000
      9      12.2106      0.00000
     10      13.4409      0.00000
     11      14.8939      0.00000
     12      16.6439      0.00000
     13      17.8826      0.00000
     14      18.7770      0.00000
     15      23.1778      0.00000
     16      24.8255      0.00000
     17      25.1774      0.00000
     18      27.4692      0.00000
     19      27.7599      0.00000
     20      28.5453      0.00000
     21      31.5807      0.00000
     22      32.1758      0.00000
     23      33.0688      0.00000
     24      35.9713      0.00000
     25      36.7015      0.00000
     26      37.2617      0.00000
     27      37.9797      0.00000
     28      38.3401      0.00000
     29      38.9661      0.00000
     30      40.0024      0.00000
     31      41.7660      0.00000
     32      42.0874      0.00000

 k-point     9 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.3658      2.00000
      2       1.8581      2.00000
      3       4.4280      2.00000
      4       4.5473      2.00000
      5       7.9950      0.00000
      6       8.8617      0.00000
      7       9.7645      0.00000
      8      10.9429      0.00000
      9      13.2544      0.00000
     10      13.6243      0.00000
     11      15.1018      0.00000
     12      17.3618      0.00000
     13      19.3226      0.00000
     14      20.5173      0.00000
     15      22.5391      0.00000
     16      23.0782      0.00000
     17      24.4692      0.00000
     18      26.3123      0.00000
     19      27.9060      0.00000
     20      28.7400      0.00000
     21      31.5167      0.00000
     22      32.4590      0.00000
     23      33.1749      0.00000
     24      34.9989      0.00000
     25      36.2491      0.00000
     26      36.8620      0.00000
     27      36.9990      0.00000
     28      38.2542      0.00000
     29      38.5255      0.00000
     30      39.0864      0.00000
     31      40.5293      0.00000
     32      41.8122      0.00000

 k-point    10 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.7558      2.00000
      2       0.3736      2.00000
      3       4.1705      2.00000
      4       4.2430      2.00000
      5       7.8308      0.00000
      6       8.9172      0.00000
      7       9.7056      0.00000
      8      11.7080      0.00000
      9      14.4433      0.00000
     10      14.5178      0.00000
     11      15.0851      0.00000
     12      18.9315      0.00000
     13      19.1858      0.00000
     14      20.6521      0.00000
     15      22.3555      0.00000
     16      22.7049      0.00000
     17      23.8175      0.00000
     18      27.8403      0.00000
     19      28.0787      0.00000
     20      29.0037      0.00000
     21      30.4013      0.00000
     22      31.0368      0.00000
     23      32.7098      0.00000
     24      34.5116      0.00000
     25      35.1109      0.00000
     26      35.6361      0.00000
     27      36.2637      0.00000
     28      37.1046      0.00000
     29      37.3725      0.00000
     30      38.7272      0.00000
     31      39.9396      0.00000
     32      41.2680      0.00000

 k-point    11 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.1011      2.00000
      2      -0.7974      2.00000
      3       3.8769      2.00000
      4       4.2021      2.00000
      5       7.6869      0.00000
      6       8.8854      0.00000
      7       9.4767      0.00000
      8      12.9363      0.00000
      9      14.3552      0.00000
     10      15.9162      0.00000
     11      16.5988      0.00000
     12      17.2804      0.00000
     13      18.0691      0.00000
     14      20.3433      0.00000
     15      22.8984      0.00000
     16      24.4465      0.00000
     17      25.7226      0.00000
     18      27.1077      0.00000
     19      28.0091      0.00000
     20      28.4923      0.00000
     21      30.2805      0.00000
     22      30.3709      0.00000
     23      32.4565      0.00000
     24      32.9041      0.00000
     25      33.4910      0.00000
     26      35.1343      0.00000
     27      35.9071      0.00000
     28      36.4304      0.00000
     29      37.3996      0.00000
     30      38.3470      0.00000
     31      39.1189      0.00000
     32      39.8609      0.00000

 k-point    12 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.8389      2.00000
      2      -1.1894      2.00000
      3       3.7027      2.00000
      4       4.3011      2.00000
      5       7.6578      0.00000
      6       8.9435      0.00000
      7       9.2951      0.00000
      8      13.6451      0.00000
      9      14.8860      0.00000
     10      15.2103      0.00000
     11      16.4811      0.00000
     12      17.8627      0.00000
     13      18.1912      0.00000
     14      18.9964      0.00000
     15      24.2796      0.00000
     16      25.4269      0.00000
     17      26.1723      0.00000
     18      26.7219      0.00000
     19      27.2231      0.00000
     20      27.6299      0.00000
     21      30.6529      0.00000
     22      31.1081      0.00000
     23      31.4528      0.00000
     24      33.0520      0.00000
     25      33.0636      0.00000
     26      34.3592      0.00000
     27      35.9092      0.00000
     28      36.0124      0.00000
     29      37.6170      0.00000
     30      38.5302      0.00000
     31      38.6599      0.00000
     32      39.6937      0.00000

 k-point    13 :      -0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.3095      2.00000
      2      -0.4568      2.00000
      3       3.6688      2.00000
      4       4.5242      2.00000
      5       7.7564      0.00000
      6       9.1316      0.00000
      7       9.2164      0.00000
      8      13.3187      0.00000
      9      13.5876      0.00000
     10      14.7456      0.00000
     11      16.7320      0.00000
     12      17.4061      0.00000
     13      19.8417      0.00000
     14      20.0066      0.00000
     15      22.1595      0.00000
     16      23.6291      0.00000
     17      25.3149      0.00000
     18      28.2744      0.00000
     19      28.3103      0.00000
     20      28.4130      0.00000
     21      29.5961      0.00000
     22      30.7307      0.00000
     23      32.6427      0.00000
     24      33.3416      0.00000
     25      33.4327      0.00000
     26      35.1803      0.00000
     27      36.3490      0.00000
     28      36.4281      0.00000
     29      37.6501      0.00000
     30      38.7402      0.00000
     31      39.2390      0.00000
     32      40.0401      0.00000

 k-point    14 :      -0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -4.9748      2.00000
      2       0.8484      2.00000
      3       3.7905      2.00000
      4       4.8431      2.00000
      5       7.9714      0.00000
      6       9.1447      0.00000
      7       9.3373      0.00000
      8      12.2570      0.00000
      9      12.4212      0.00000
     10      14.9166      0.00000
     11      15.0954      0.00000
     12      18.2675      0.00000
     13      19.6067      0.00000
     14      21.4352      0.00000
     15      21.4367      0.00000
     16      23.0919      0.00000
     17      23.8290      0.00000
     18      27.0486      0.00000
     19      28.2013      0.00000
     20      28.7113      0.00000
     21      31.2530      0.00000
     22      31.7945      0.00000
     23      32.4750      0.00000
     24      34.7293      0.00000
     25      35.3159      0.00000
     26      35.9654      0.00000
     27      36.6391      0.00000
     28      37.0445      0.00000
     29      37.9655      0.00000
     30      39.2222      0.00000
     31      39.9659      0.00000
     32      42.2078      0.00000

 k-point    15 :      -0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.5361      2.00000
      2       2.3751      2.00000
      3       4.0859      2.00000
      4       5.2018      2.00000
      5       8.2680      0.00000
      6       8.8612      0.00000
      7       9.2066      0.00000
      8      11.3629      0.00000
      9      12.0097      0.00000
     10      13.7465      0.00000
     11      15.2277      0.00000
     12      16.8418      0.00000
     13      18.6300      0.00000
     14      20.4168      0.00000
     15      22.5759      0.00000
     16      23.8468      0.00000
     17      25.2257      0.00000
     18      25.9088      0.00000
     19      27.8843      0.00000
     20      28.6072      0.00000
     21      31.8630      0.00000
     22      31.9943      0.00000
     23      34.0581      0.00000
     24      35.0150      0.00000
     25      35.7751      0.00000
     26      37.2204      0.00000
     27      37.8651      0.00000
     28      38.3910      0.00000
     29      38.9384      0.00000
     30      39.6601      0.00000
     31      40.4949      0.00000
     32      41.3206      0.00000

 k-point    16 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.9166      2.00000
      2       3.8268      2.00000
      3       4.6445      2.00000
      4       5.4728      2.00000
      5       8.4642      0.00000
      6       8.5011      0.00000
      7       8.6252      0.00000
      8      10.4608      0.00000
      9      12.3444      0.00000
     10      13.1836      0.00000
     11      14.5754      0.00000
     12      16.6307      0.00000
     13      17.3375      0.00000
     14      18.7484      0.00000
     15      22.5591      0.00000
     16      24.9742      0.00000
     17      26.9182      0.00000
     18      27.2625      0.00000
     19      27.9075      0.00000
     20      28.7814      0.00000
     21      31.6356      0.00000
     22      31.8025      0.00000
     23      32.9837      0.00000
     24      35.5219      0.00000
     25      36.3041      0.00000
     26      37.3595      0.00000
     27      37.7247      0.00000
     28      38.4013      0.00000
     29      39.8944      0.00000
     30      40.9181      0.00000
     31      42.2906      0.00000
     32      42.4061      0.00000

 k-point    17 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -5.6338      2.00000
      2       3.2982      2.00000
      3       4.3165      2.00000
      4       4.3165      2.00000
      5       7.2200      0.00000
      6       9.6881      0.00000
      7      10.1583      0.00000
      8      10.1583      0.00000
      9      12.2873      0.00000
     10      13.9548      0.00000
     11      15.5474      0.00000
     12      17.7685      0.00000
     13      17.7685      0.00000
     14      18.3635      0.00000
     15      24.2999      0.00000
     16      24.4740      0.00000
     17      24.4740      0.00000
     18      25.6432      0.00000
     19      26.9328      0.00000
     20      29.2873      0.00000
     21      31.9385      0.00000
     22      32.4742      0.00000
     23      32.4742      0.00000
     24      36.7312      0.00000
     25      36.7312      0.00000
     26      36.9539      0.00000
     27      38.2833      0.00000
     28      38.2833      0.00000
     29      38.3667      0.00000
     30      38.5155      0.00000
     31      41.1105      0.00000
     32      42.8226      0.00000

 k-point    18 :       0.2727    0.1818    0.0000
  band No.  band energies     occupation 
      1      -5.2535      2.00000
      2       2.1575      2.00000
      3       3.9015      2.00000
      4       3.9785      2.00000
      5       7.2714      0.00000
      6       9.2941      0.00000
      7      10.4413      0.00000
      8      10.7370      0.00000
      9      13.4790      0.00000
     10      14.2723      0.00000
     11      16.3050      0.00000
     12      17.7195      0.00000
     13      18.6584      0.00000
     14      19.9229      0.00000
     15      22.4809      0.00000
     16      22.9421      0.00000
     17      25.3971      0.00000
     18      25.6322      0.00000
     19      26.4924      0.00000
     20      29.0379      0.00000
     21      31.4830      0.00000
     22      32.6391      0.00000
     23      32.9956      0.00000
     24      34.8380      0.00000
     25      35.4741      0.00000
     26      36.0322      0.00000
     27      37.0604      0.00000
     28      38.5138      0.00000
     29      39.1067      0.00000
     30      40.1902      0.00000
     31      40.8066      0.00000
     32      41.3691      0.00000

 k-point    19 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.6929      2.00000
      2       0.8088      2.00000
      3       3.3753      2.00000
      4       3.7842      2.00000
      5       7.5046      0.00000
      6       9.6514      0.00000
      7      10.2400      0.00000
      8      10.8223      0.00000
      9      15.0759      0.00000
     10      15.1964      0.00000
     11      16.0731      0.00000
     12      18.7923      0.00000
     13      18.9438      0.00000
     14      20.5782      0.00000
     15      21.5171      0.00000
     16      22.7814      0.00000
     17      25.0573      0.00000
     18      25.6637      0.00000
     19      27.2098      0.00000
     20      29.3374      0.00000
     21      30.1350      0.00000
     22      31.3750      0.00000
     23      32.5700      0.00000
     24      34.0614      0.00000
     25      34.6751      0.00000
     26      35.6134      0.00000
     27      36.6217      0.00000
     28      37.1751      0.00000
     29      38.1918      0.00000
     30      39.4974      0.00000
     31      40.6688      0.00000
     32      41.9963      0.00000

 k-point    20 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.0266      2.00000
      2      -0.4062      2.00000
      3       2.9050      2.00000
      4       3.7516      2.00000
      5       7.5427      0.00000
      6      10.0090      0.00000
      7      10.5768      0.00000
      8      10.8569      0.00000
      9      15.4723      0.00000
     10      16.3918      0.00000
     11      17.0206      0.00000
     12      17.1889      0.00000
     13      18.2331      0.00000
     14      21.5884      0.00000
     15      23.1922      0.00000
     16      23.3614      0.00000
     17      24.9130      0.00000
     18      25.9785      0.00000
     19      26.8128      0.00000
     20      28.5962      0.00000
     21      29.4624      0.00000
     22      31.1500      0.00000
     23      32.2029      0.00000
     24      32.8704      0.00000
     25      34.2474      0.00000
     26      34.5720      0.00000
     27      35.7314      0.00000
     28      36.1824      0.00000
     29      37.5786      0.00000
     30      39.3487      0.00000
     31      40.2047      0.00000
     32      40.7805      0.00000

 k-point    21 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.5564      2.00000
      2      -1.0999      2.00000
      3       2.5751      2.00000
      4       3.8798      2.00000
      5       7.6382      0.00000
      6       9.8845      0.00000
      7      10.2915      0.00000
      8      12.4639      0.00000
      9      14.6328      0.00000
     10      15.0856      0.00000
     11      17.0319      0.00000
     12      18.2868      0.00000
     13      18.9424      0.00000
     14      21.1422      0.00000
     15      24.1591      0.00000
     16      24.4123      0.00000
     17      25.0647      0.00000
     18      26.2679      0.00000
     19      26.5026      0.00000
     20      27.1962      0.00000
     21      30.0445      0.00000
     22      31.4025      0.00000
     23      31.9413      0.00000
     24      32.0777      0.00000
     25      32.8794      0.00000
     26      34.6759      0.00000
     27      34.8073      0.00000
     28      36.0781      0.00000
     29      37.1187      0.00000
     30      39.0541      0.00000
     31      40.2485      0.00000
     32      40.7453      0.00000

 k-point    22 :      -0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8342      2.00000
      2      -0.6979      2.00000
      3       2.4263      2.00000
      4       4.1526      2.00000
      5       7.8821      0.00000
      6       9.8784      0.00000
      7      10.0691      0.00000
      8      13.2708      0.00000
      9      13.3786      0.00000
     10      14.2052      0.00000
     11      16.9153      0.00000
     12      19.2849      0.00000
     13      20.2554      0.00000
     14      20.4663      0.00000
     15      21.9071      0.00000
     16      24.2368      0.00000
     17      25.3113      0.00000
     18      26.7165      0.00000
     19      27.5213      0.00000
     20      27.8457      0.00000
     21      29.6078      0.00000
     22      31.3985      0.00000
     23      32.3474      0.00000
     24      32.4006      0.00000
     25      32.6882      0.00000
     26      33.5815      0.00000
     27      34.7786      0.00000
     28      37.1885      0.00000
     29      38.1412      0.00000
     30      39.1037      0.00000
     31      40.2168      0.00000
     32      40.8596      0.00000

 k-point    23 :      -0.2727    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.4914      2.00000
      2       0.3968      2.00000
      3       2.5107      2.00000
      4       4.5329      2.00000
      5       8.2378      0.00000
      6       9.8238      0.00000
      7       9.9332      0.00000
      8      11.8879      0.00000
      9      12.1457      0.00000
     10      15.6400      0.00000
     11      17.3318      0.00000
     12      17.6092      0.00000
     13      19.4121      0.00000
     14      21.4368      0.00000
     15      22.1017      0.00000
     16      23.0394      0.00000
     17      24.8054      0.00000
     18      26.6721      0.00000
     19      27.2069      0.00000
     20      29.1198      0.00000
     21      29.9271      0.00000
     22      31.1055      0.00000
     23      32.6777      0.00000
     24      33.4908      0.00000
     25      33.5268      0.00000
     26      34.9892      0.00000
     27      35.5982      0.00000
     28      37.6869      0.00000
     29      38.8411      0.00000
     30      39.4055      0.00000
     31      40.1386      0.00000
     32      42.1503      0.00000

 k-point    24 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -5.0964      2.00000
      2       1.5691      2.00000
      3       2.9899      2.00000
      4       4.9393      2.00000
      5       8.5524      0.00000
      6       9.3373      0.00000
      7       9.6259      0.00000
      8      11.2180      0.00000
      9      11.7199      0.00000
     10      15.4728      0.00000
     11      16.1538      0.00000
     12      17.2110      0.00000
     13      19.2398      0.00000
     14      20.5017      0.00000
     15      21.9742      0.00000
     16      23.9810      0.00000
     17      25.6911      0.00000
     18      25.7496      0.00000
     19      27.0802      0.00000
     20      27.6387      0.00000
     21      31.7266      0.00000
     22      31.9827      0.00000
     23      33.2670      0.00000
     24      34.3959      0.00000
     25      35.5173      0.00000
     26      35.9131      0.00000
     27      36.5280      0.00000
     28      38.8101      0.00000
     29      39.2312      0.00000
     30      39.5239      0.00000
     31      39.8199      0.00000
     32      40.7078      0.00000

 k-point    25 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.9377      2.00000
      2       1.6935      2.00000
      3       3.6068      2.00000
      4       3.6068      2.00000
      5       6.6386      0.00000
      6       8.4238      0.00000
      7      11.7015      0.00000
      8      11.7015      0.00000
      9      13.9487      0.00000
     10      14.7413      0.00000
     11      17.3850      0.00000
     12      18.7740      0.00000
     13      18.7740      0.00000
     14      19.5829      0.00000
     15      22.3874      0.00000
     16      22.3874      0.00000
     17      23.1871      0.00000
     18      25.2856      0.00000
     19      26.9582      0.00000
     20      30.7648      0.00000
     21      31.2914      0.00000
     22      32.3588      0.00000
     23      32.3588      0.00000
     24      34.3338      0.00000
     25      34.3338      0.00000
     26      34.3528      0.00000
     27      34.7172      0.00000
     28      40.2163      0.00000
     29      40.2668      0.00000
     30      41.2782      0.00000
     31      41.2782      0.00000
     32      42.0940      0.00000

 k-point    26 :       0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.4332      2.00000
      2       0.7526      2.00000
      3       3.0795      2.00000
      4       3.3786      2.00000
      5       6.7699      0.00000
      6       8.1384      0.00000
      7      11.9794      0.00000
      8      12.1656      0.00000
      9      15.3970      0.00000
     10      15.4744      0.00000
     11      17.6020      0.00000
     12      18.8321      0.00000
     13      19.3031      0.00000
     14      20.2671      0.00000
     15      21.3346      0.00000
     16      22.2679      0.00000
     17      23.1858      0.00000
     18      24.9744      0.00000
     19      27.5999      0.00000
     20      29.7429      0.00000
     21      30.7931      0.00000
     22      31.3874      0.00000
     23      31.9397      0.00000
     24      32.6257      0.00000
     25      33.9233      0.00000
     26      34.1313      0.00000
     27      35.2918      0.00000
     28      38.9467      0.00000
     29      39.4596      0.00000
     30      40.7364      0.00000
     31      41.5755      0.00000
     32      42.0033      0.00000

 k-point    27 :       0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -3.7861      2.00000
      2      -0.2590      2.00000
      3       2.3657      2.00000
      4       3.3178      2.00000
      5       6.9696      0.00000
      6       8.8782      0.00000
      7      11.8159      0.00000
      8      12.0376      0.00000
      9      16.5472      0.00000
     10      16.8065      0.00000
     11      17.1858      0.00000
     12      17.3099      0.00000
     13      19.1878      0.00000
     14      21.1040      0.00000
     15      22.2255      0.00000
     16      23.8370      0.00000
     17      23.9853      0.00000
     18      24.9099      0.00000
     19      26.6216      0.00000
     20      27.7681      0.00000
     21      30.1184      0.00000
     22      30.3657      0.00000
     23      30.8692      0.00000
     24      32.9614      0.00000
     25      33.8521      0.00000
     26      34.3292      0.00000
     27      36.4772      0.00000
     28      36.7099      0.00000
     29      37.8425      0.00000
     30      39.9057      0.00000
     31      41.3256      0.00000
     32      41.5025      0.00000

 k-point    28 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -3.1859      2.00000
      2      -1.0441      2.00000
      3       1.8028      2.00000
      4       3.4280      2.00000
      5       7.1019      0.00000
      6      10.3399      0.00000
      7      11.6471      0.00000
      8      11.7165      0.00000
      9      15.0126      0.00000
     10      15.1328      0.00000
     11      18.6530      0.00000
     12      18.6530      0.00000
     13      19.1671      0.00000
     14      23.0420      0.00000
     15      23.0605      0.00000
     16      23.5518      0.00000
     17      24.0330      0.00000
     18      25.3168      0.00000
     19      25.3695      0.00000
     20      28.2436      0.00000
     21      29.1279      0.00000
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     23      30.2013      0.00000
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     25      33.7498      0.00000
     26      34.0881      0.00000
     27      34.5431      0.00000
     28      36.4365      0.00000
     29      37.5462      0.00000
     30      39.5017      0.00000
     31      40.5938      0.00000
     32      40.9776      0.00000

 k-point    29 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -3.2417      2.00000
      2      -0.9656      2.00000
      3       1.5242      2.00000
      4       3.6975      2.00000
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     10      13.3981      0.00000
     11      18.6048      0.00000
     12      20.6205      0.00000
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     18      25.3442      0.00000
     19      27.3183      0.00000
     20      27.6272      0.00000
     21      29.6438      0.00000
     22      30.2060      0.00000
     23      31.2318      0.00000
     24      31.8657      0.00000
     25      33.4792      0.00000
     26      33.9523      0.00000
     27      34.5670      0.00000
     28      34.7746      0.00000
     29      39.2977      0.00000
     30      39.4799      0.00000
     31      40.7814      0.00000
     32      41.2241      0.00000

 k-point    30 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -3.8629      2.00000
      2      -0.2199      2.00000
      3       1.6837      2.00000
      4       4.0925      2.00000
      5       7.8192      0.00000
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     10      14.2225      0.00000
     11      18.5714      0.00000
     12      19.2356      0.00000
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     14      22.2094      0.00000
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     16      22.9721      0.00000
     17      23.5444      0.00000
     18      26.1525      0.00000
     19      28.0745      0.00000
     20      28.4581      0.00000
     21      29.8718      0.00000
     22      31.0395      0.00000
     23      31.4222      0.00000
     24      31.5950      0.00000
     25      33.2216      0.00000
     26      34.5249      0.00000
     27      34.7084      0.00000
     28      35.5583      0.00000
     29      39.5274      0.00000
     30      39.8143      0.00000
     31      41.0687      0.00000
     32      42.5029      0.00000

 k-point    31 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9843      2.00000
      2       0.0983      2.00000
      3       3.1081      2.00000
      4       3.1081      2.00000
      5       6.2886      0.00000
      6       7.3043      0.00000
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      9      15.8388      0.00000
     10      15.8614      0.00000
     11      18.6654      0.00000
     12      18.6654      0.00000
     13      18.9626      0.00000
     14      20.9356      0.00000
     15      21.2217      0.00000
     16      22.1316      0.00000
     17      22.1316      0.00000
     18      24.2067      0.00000
     19      28.7795      0.00000
     20      29.1300      0.00000
     21      29.8143      0.00000
     22      29.8143      0.00000
     23      31.1218      0.00000
     24      32.6473      0.00000
     25      33.9033      0.00000
     26      34.2368      0.00000
     27      34.2368      0.00000
     28      40.3653      0.00000
     29      40.4461      0.00000
     30      40.4461      0.00000
     31      40.7838      0.00000
     32      41.5191      0.00000

 k-point    32 :       0.4545    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.3734      2.00000
      2      -0.7041      2.00000
      3       2.5857      2.00000
      4       3.0045      2.00000
      5       6.4960      0.00000
      6       7.3149      0.00000
      7      13.6615      0.00000
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      9      16.9724      0.00000
     10      16.9956      0.00000
     11      17.2753      0.00000
     12      17.4771      0.00000
     13      20.0186      0.00000
     14      20.5716      0.00000
     15      21.2219      0.00000
     16      23.2729      0.00000
     17      23.6495      0.00000
     18      24.6928      0.00000
     19      26.8266      0.00000
     20      28.4520      0.00000
     21      28.5149      0.00000
     22      29.3089      0.00000
     23      29.8468      0.00000
     24      31.6804      0.00000
     25      34.4664      0.00000
     26      34.7026      0.00000
     27      36.3814      0.00000
     28      38.4243      0.00000
     29      39.2673      0.00000
     30      39.9513      0.00000
     31      40.9825      0.00000
     32      41.7439      0.00000

 k-point    33 :      -0.4545    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.7128      2.00000
      2      -1.4093      2.00000
      3       1.8250      2.00000
      4       3.0762      2.00000
      5       6.6651      0.00000
      6       8.4806      0.00000
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     10      15.3485      0.00000
     11      18.7929      0.00000
     12      19.1208      0.00000
     13      20.7605      0.00000
     14      20.8251      0.00000
     15      21.4322      0.00000
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     17      24.8579      0.00000
     18      25.0622      0.00000
     19      26.2232      0.00000
     20      27.5387      0.00000
     21      28.1374      0.00000
     22      28.4977      0.00000
     23      29.3701      0.00000
     24      31.1881      0.00000
     25      34.6301      0.00000
     26      35.3355      0.00000
     27      36.4153      0.00000
     28      36.9837      0.00000
     29      38.8271      0.00000
     30      39.7348      0.00000
     31      40.5228      0.00000
     32      41.1730      0.00000

 k-point    34 :      -0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.6530      2.00000
      2      -1.4383      2.00000
      3       1.3504      2.00000
      4       3.3161      2.00000
      5       6.9378      0.00000
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     10      13.8577      0.00000
     11      20.2256      0.00000
     12      20.6062      0.00000
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     17      24.4445      0.00000
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     21      28.1188      0.00000
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     23      30.9485      0.00000
     24      31.6706      0.00000
     25      33.5929      0.00000
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     28      35.9996      0.00000
     29      39.9544      0.00000
     30      40.0616      0.00000
     31      40.2434      0.00000
     32      40.6417      0.00000

 k-point    35 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -2.7991      2.00000
      2      -1.4204      2.00000
      3       2.8532      2.00000
      4       2.8532      2.00000
      5       6.2516      0.00000
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     10      17.0732      0.00000
     11      17.2428      0.00000
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     19      26.7841      0.00000
     20      26.8204      0.00000
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     22      27.9767      0.00000
     23      30.2161      0.00000
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     25      34.6302      0.00000
     26      34.6302      0.00000
     27      37.7609      0.00000
     28      39.5385      0.00000
     29      39.5385      0.00000
     30      40.5170      0.00000
     31      40.9472      0.00000
     32      41.1461      0.00000

 k-point    36 :      -0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -2.1657      2.00000
      2      -2.0538      2.00000
      3       2.4229      2.00000
      4       2.8779      2.00000
      5       6.4322      0.00000
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     11      18.6868      0.00000
     12      18.7186      0.00000
     13      18.7850      0.00000
     14      19.3624      0.00000
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     17      25.1104      0.00000
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     19      25.7877      0.00000
     20      26.4949      0.00000
     21      27.0762      0.00000
     22      27.6806      0.00000
     23      29.8281      0.00000
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     25      34.6957      0.00000
     26      35.6082      0.00000
     27      37.4954      0.00000
     28      39.1246      0.00000
     29      39.5761      0.00000
     30      39.6622      0.00000
     31      40.8379      0.00000
     32      40.8729      0.00000

 k-point    37 :       0.2727    0.1818    0.0909
  band No.  band energies     occupation 
      1      -5.4983      2.00000
      2       2.5997      2.00000
      3       3.8198      2.00000
      4       4.8049      2.00000
      5       7.9491      0.00000
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     11      15.7363      0.00000
     12      17.0504      0.00000
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     14      20.0958      0.00000
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     21      31.1296      0.00000
     22      32.8309      0.00000
     23      33.8975      0.00000
     24      35.1123      0.00000
     25      36.2940      0.00000
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     27      38.1409      0.00000
     28      38.4954      0.00000
     29      38.6001      0.00000
     30      39.4926      0.00000
     31      40.5575      0.00000
     32      41.0219      0.00000

 k-point    38 :       0.3636    0.1818    0.0909
  band No.  band energies     occupation 
      1      -4.9945      2.00000
      2       1.3002      2.00000
      3       3.2630      2.00000
      4       4.4921      2.00000
      5       8.2524      0.00000
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     10      15.3813      0.00000
     11      15.9072      0.00000
     12      17.8016      0.00000
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     22      31.6380      0.00000
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     29      38.1608      0.00000
     30      39.2659      0.00000
     31      40.0263      0.00000
     32      41.6128      0.00000

 k-point    39 :       0.4545    0.1818    0.0909
  band No.  band energies     occupation 
      1      -4.3489      2.00000
      2      -0.0193      2.00000
      3       3.0057      2.00000
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     11      17.1163      0.00000
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     22      30.2386      0.00000
     23      32.5850      0.00000
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     29      37.6015      0.00000
     30      39.2193      0.00000
     31      39.5633      0.00000
     32      41.1776      0.00000

 k-point    40 :      -0.4545    0.1818    0.0909
  band No.  band energies     occupation 
      1      -3.7488      2.00000
      2      -0.9806      2.00000
      3       2.9052      2.00000
      4       3.9496      2.00000
      5       8.2438      0.00000
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     10      15.4266      0.00000
     11      16.6801      0.00000
     12      18.0498      0.00000
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     20      27.5787      0.00000
     21      29.7406      0.00000
     22      31.4287      0.00000
     23      31.8606      0.00000
     24      32.3549      0.00000
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     26      34.7185      0.00000
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     29      37.1624      0.00000
     30      38.8117      0.00000
     31      39.3850      0.00000
     32      40.6431      0.00000

 k-point    41 :       0.3636    0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.8121      2.00000
      2       1.3189      2.00000
      3       3.1162      2.00000
      4       3.8183      2.00000
      5       7.3960      0.00000
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     12      18.0365      0.00000
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     20      29.7648      0.00000
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     22      31.2717      0.00000
     23      32.6444      0.00000
     24      34.2488      0.00000
     25      34.3737      0.00000
     26      35.6515      0.00000
     27      36.0533      0.00000
     28      38.1075      0.00000
     29      39.6360      0.00000
     30      39.9015      0.00000
     31      40.9827      0.00000
     32      41.1052      0.00000

 k-point    42 :       0.4545    0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.2058      2.00000
      2       0.2562      2.00000
      3       2.5487      2.00000
      4       3.5122      2.00000
      5       7.7536      0.00000
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     20      28.6827      0.00000
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     23      31.4722      0.00000
     24      32.8728      0.00000
     25      34.3165      0.00000
     26      35.2603      0.00000
     27      36.5200      0.00000
     28      37.2005      0.00000
     29      37.8183      0.00000
     30      38.7577      0.00000
     31      40.4156      0.00000
     32      41.5307      0.00000

 k-point    43 :      -0.4545    0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.5470      2.00000
      2      -0.7329      2.00000
      3       2.1672      2.00000
      4       3.3604      2.00000
      5       7.8855      0.00000
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     10      16.2226      0.00000
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     20      28.2681      0.00000
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     22      30.1490      0.00000
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     24      32.9960      0.00000
     25      33.7691      0.00000
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     27      35.2303      0.00000
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     29      37.5201      0.00000
     30      38.0110      0.00000
     31      39.9689      0.00000
     32      41.0627      0.00000

 k-point    44 :      -0.3636    0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.2874      2.00000
      2      -1.0735      2.00000
      3       1.9413      2.00000
      4       3.4480      2.00000
      5       8.0941      0.00000
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     10      15.5458      0.00000
     11      17.6958      0.00000
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     20      27.4227      0.00000
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     27      35.5634      0.00000
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     29      37.5789      0.00000
     30      37.8918      0.00000
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     32      41.1635      0.00000

 k-point    45 :      -0.2727    0.2727    0.0909
  band No.  band energies     occupation 
      1      -3.7818      2.00000
      2      -0.3997      2.00000
      3       1.9340      2.00000
      4       3.7373      2.00000
      5       8.4474      0.00000
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     11      17.9266      0.00000
     12      19.5201      0.00000
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     30      39.0735      0.00000
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 k-point    46 :      -0.1818    0.2727    0.0909
  band No.  band energies     occupation 
      1      -4.4440      2.00000
      2       0.5650      2.00000
      3       2.3080      2.00000
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      5       8.8728      0.00000
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     10      15.9792      0.00000
     11      17.4362      0.00000
     12      18.0270      0.00000
     13      19.0270      0.00000
     14      21.3060      0.00000
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     16      24.1408      0.00000
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     18      26.0243      0.00000
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     20      29.7746      0.00000
     21      29.7957      0.00000
     22      30.4039      0.00000
     23      31.9254      0.00000
     24      33.3000      0.00000
     25      33.9305      0.00000
     26      35.8888      0.00000
     27      36.6419      0.00000
     28      37.5126      0.00000
     29      37.9765      0.00000
     30      38.4774      0.00000
     31      40.5653      0.00000
     32      41.4553      0.00000

 k-point    47 :       0.4545    0.3636    0.0909
  band No.  band energies     occupation 
      1      -3.8775      2.00000
      2      -0.0365      2.00000
      3       2.6488      2.00000
      4       3.0338      2.00000
      5       7.0452      0.00000
      6       7.8961      0.00000
      7      11.9142      0.00000
      8      13.3082      0.00000
      9      15.6367      0.00000
     10      16.7740      0.00000
     11      17.3000      0.00000
     12      18.7543      0.00000
     13      19.6082      0.00000
     14      20.2823      0.00000
     15      21.6896      0.00000
     16      22.2836      0.00000
     17      23.9023      0.00000
     18      24.9498      0.00000
     19      27.7452      0.00000
     20      28.0338      0.00000
     21      29.4336      0.00000
     22      30.1002      0.00000
     23      31.6521      0.00000
     24      32.6382      0.00000
     25      33.1193      0.00000
     26      34.6127      0.00000
     27      36.1846      0.00000
     28      38.3762      0.00000
     29      39.1804      0.00000
     30      39.3156      0.00000
     31      39.7000      0.00000
     32      42.9811      0.00000

 k-point    48 :      -0.4545    0.3636    0.0909
  band No.  band energies     occupation 
      1      -3.2098      2.00000
      2      -0.8465      2.00000
      3       2.0194      2.00000
      4       2.8593      2.00000
      5       7.3883      0.00000
      6       8.6974      0.00000
      7      11.5678      0.00000
      8      13.6665      0.00000
      9      14.8445      0.00000
     10      16.6959      0.00000
     11      17.5631      0.00000
     12      19.2890      0.00000
     13      20.0425      0.00000
     14      20.5989      0.00000
     15      22.5245      0.00000
     16      23.0741      0.00000
     17      24.9093      0.00000
     18      25.6549      0.00000
     19      25.8713      0.00000
     20      27.5702      0.00000
     21      28.2277      0.00000
     22      29.1644      0.00000
     23      30.4289      0.00000
     24      32.4018      0.00000
     25      34.2475      0.00000
     26      34.8760      0.00000
     27      36.2943      0.00000
     28      37.2172      0.00000
     29      37.7137      0.00000
     30      38.5536      0.00000
     31      39.6266      0.00000
     32      41.7863      0.00000

 k-point    49 :      -0.3636    0.3636    0.0909
  band No.  band energies     occupation 
      1      -2.7520      2.00000
      2      -1.3348      2.00000
      3       1.5091      2.00000
      4       2.9730      2.00000
      5       7.6001      0.00000
      6      10.2508      0.00000
      7      11.2701      0.00000
      8      12.8546      0.00000
      9      13.6204      0.00000
     10      15.6449      0.00000
     11      18.5762      0.00000
     12      19.7969      0.00000
     13      21.0416      0.00000
     14      21.4972      0.00000
     15      22.6972      0.00000
     16      23.6332      0.00000
     17      24.0475      0.00000
     18      24.7349      0.00000
     19      26.5926      0.00000
     20      27.5064      0.00000
     21      27.9444      0.00000
     22      29.8966      0.00000
     23      30.1973      0.00000
     24      32.6135      0.00000
     25      33.1991      0.00000
     26      33.9197      0.00000
     27      35.8997      0.00000
     28      36.4789      0.00000
     29      37.7719      0.00000
     30      38.3320      0.00000
     31      39.6711      0.00000
     32      41.6951      0.00000

 k-point    50 :      -0.2727    0.3636    0.0909
  band No.  band energies     occupation 
      1      -3.1312      2.00000
      2      -0.9403      2.00000
      3       1.4069      2.00000
      4       3.2900      2.00000
      5       7.9649      0.00000
      6      10.6584      0.00000
      7      11.3805      0.00000
      8      12.2661      0.00000
      9      13.1116      0.00000
     10      14.3116      0.00000
     11      19.6803      0.00000
     12      19.9977      0.00000
     13      20.1590      0.00000
     14      21.9519      0.00000
     15      22.0331      0.00000
     16      23.1234      0.00000
     17      24.4731      0.00000
     18      25.1928      0.00000
     19      26.9177      0.00000
     20      27.8153      0.00000
     21      28.5993      0.00000
     22      30.2266      0.00000
     23      31.0527      0.00000
     24      32.6577      0.00000
     25      32.9536      0.00000
     26      34.1166      0.00000
     27      34.4021      0.00000
     28      36.0577      0.00000
     29      37.6434      0.00000
     30      38.6649      0.00000
     31      40.3292      0.00000
     32      42.6040      0.00000

 k-point    51 :      -0.4545    0.4545    0.0909
  band No.  band energies     occupation 
      1      -2.7278      2.00000
      2      -1.4189      2.00000
      3       2.4609      2.00000
      4       2.5810      2.00000
      5       6.9794      0.00000
      6       7.2500      0.00000
      7      13.4307      0.00000
      8      14.8224      0.00000
      9      15.4379      0.00000
     10      16.8567      0.00000
     11      17.5619      0.00000
     12      19.0444      0.00000
     13      19.2278      0.00000
     14      20.8366      0.00000
     15      22.0836      0.00000
     16      23.4425      0.00000
     17      24.5533      0.00000
     18      25.5532      0.00000
     19      26.3026      0.00000
     20      26.4259      0.00000
     21      28.4852      0.00000
     22      28.8146      0.00000
     23      29.1278      0.00000
     24      30.4533      0.00000
     25      35.1809      0.00000
     26      35.4604      0.00000
     27      37.1321      0.00000
     28      38.0324      0.00000
     29      38.9972      0.00000
     30      39.0247      0.00000
     31      39.6656      0.00000
     32      42.4985      0.00000

 k-point    52 :      -0.3636    0.4545    0.0909
  band No.  band energies     occupation 
      1      -2.2343      2.00000
      2      -1.8578      2.00000
      3       1.8167      2.00000
      4       2.6518      2.00000
      5       7.2583      0.00000
      6       8.4916      0.00000
      7      12.9837      0.00000
      8      13.2120      0.00000
      9      15.2357      0.00000
     10      15.8724      0.00000
     11      18.4633      0.00000
     12      19.2571      0.00000
     13      20.9649      0.00000
     14      21.6223      0.00000
     15      22.1846      0.00000
     16      22.5915      0.00000
     17      24.4681      0.00000
     18      25.2689      0.00000
     19      26.4840      0.00000
     20      27.0933      0.00000
     21      28.4446      0.00000
     22      28.5221      0.00000
     23      29.5486      0.00000
     24      30.0977      0.00000
     25      34.7519      0.00000
     26      35.8536      0.00000
     27      36.5185      0.00000
     28      36.6713      0.00000
     29      38.0374      0.00000
     30      38.4228      0.00000
     31      41.4525      0.00000
     32      41.7225      0.00000

 k-point    53 :      -0.4545    0.3636    0.1818
  band No.  band energies     occupation 
      1      -3.5739      2.00000
      2      -0.4232      2.00000
      3       1.9072      2.00000
      4       3.0579      2.00000
      5       8.6811      0.00000
      6       9.3307      0.00000
      7       9.8678      0.00000
      8      13.2079      0.00000
      9      14.4824      0.00000
     10      15.0428      0.00000
     11      19.0540      0.00000
     12      19.3656      0.00000
     13      19.7020      0.00000
     14      20.1022      0.00000
     15      22.1518      0.00000
     16      23.5000      0.00000
     17      25.1852      0.00000
     18      26.0130      0.00000
     19      26.9693      0.00000
     20      27.0132      0.00000
     21      28.8521      0.00000
     22      28.9956      0.00000
     23      32.0733      0.00000
     24      33.3146      0.00000
     25      33.4223      0.00000
     26      34.8010      0.00000
     27      35.9152      0.00000
     28      36.4360      0.00000
     29      37.6387      0.00000
     30      37.8338      0.00000
     31      39.3588      0.00000
     32      42.3167      0.00000

 k-point    54 :      -0.3636    0.3636    0.1818
  band No.  band energies     occupation 
      1      -2.9523      2.00000
      2      -1.1121      2.00000
      3       1.6316      2.00000
      4       2.7447      2.00000
      5       9.0548      0.00000
      6       9.4003      0.00000
      7      10.6574      0.00000
      8      12.5030      0.00000
      9      13.6594      0.00000
     10      16.1698      0.00000
     11      18.0453      0.00000
     12      19.5085      0.00000
     13      20.9310      0.00000
     14      21.7679      0.00000
     15      22.4241      0.00000
     16      23.9814      0.00000
     17      24.2831      0.00000
     18      25.4518      0.00000
     19      26.1150      0.00000
     20      26.9950      0.00000
     21      28.2407      0.00000
     22      29.9361      0.00000
     23      31.0267      0.00000
     24      32.6220      0.00000
     25      33.7782      0.00000
     26      34.6168      0.00000
     27      35.1718      0.00000
     28      35.8377      0.00000
     29      37.0190      0.00000
     30      37.5669      0.00000
     31      39.7783      0.00000
     32      41.9179      0.00000

 k-point    55 :      -0.3636    0.4545    0.1818
  band No.  band energies     occupation 
      1      -2.5473      2.00000
      2      -1.4634      2.00000
      3       1.8601      2.00000
      4       2.2364      2.00000
      5       8.6019      0.00000
      6       8.8110      0.00000
      7      11.1643      0.00000
      8      12.7380      0.00000
      9      15.1483      0.00000
     10      16.5907      0.00000
     11      17.9197      0.00000
     12      19.2364      0.00000
     13      21.0836      0.00000
     14      21.8305      0.00000
     15      22.4253      0.00000
     16      23.5832      0.00000
     17      24.0410      0.00000
     18      25.3792      0.00000
     19      26.1512      0.00000
     20      26.4432      0.00000
     21      28.2907      0.00000
     22      29.2043      0.00000
     23      30.0330      0.00000
     24      31.8728      0.00000
     25      34.2937      0.00000
     26      35.4338      0.00000
     27      35.7942      0.00000
     28      35.7954      0.00000
     29      36.7765      0.00000
     30      38.0433      0.00000
     31      40.8366      0.00000
     32      42.5105      0.00000

 k-point    56 :      -0.2727    0.4545    0.1818
  band No.  band energies     occupation 
      1      -2.3527      2.00000
      2      -1.6250      2.00000
      3       1.5873      2.00000
      4       2.2720      2.00000
      5       8.9490      0.00000
      6      10.2237      0.00000
      7      10.9350      0.00000
      8      10.9432      0.00000
      9      15.1665      0.00000
     10      16.2454      0.00000
     11      18.2233      0.00000
     12      19.3929      0.00000
     13      21.1586      0.00000
     14      22.1737      0.00000
     15      23.5169      0.00000
     16      23.6693      0.00000
     17      24.4225      0.00000
     18      24.5123      0.00000
     19      25.1394      0.00000
     20      26.2754      0.00000
     21      28.3536      0.00000
     22      29.6883      0.00000
     23      32.0769      0.00000
     24      32.2654      0.00000
     25      32.6016      0.00000
     26      34.0425      0.00000
     27      34.9495      0.00000
     28      35.7001      0.00000
     29      37.5396      0.00000
     30      37.6642      0.00000
     31      41.0551      0.00000
     32      42.5040      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 18.437  25.723  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 25.723  35.894  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   4.181  -0.000  -0.000   7.791  -0.000  -0.000
 -0.000  -0.000  -0.000   4.181  -0.000  -0.000   7.791  -0.000
 -0.000  -0.000  -0.000  -0.000   4.181  -0.000  -0.000   7.791
 -0.000  -0.000   7.791  -0.000  -0.000  14.528  -0.000  -0.000
 -0.000  -0.000  -0.000   7.791  -0.000  -0.000  14.528  -0.000
 -0.000  -0.000  -0.000  -0.000   7.791  -0.000  -0.000  14.528
 total augmentation occupancy for first ion, spin component:            1
  5.523  -2.061  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -2.061   0.886  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   2.903  -0.000   0.000  -0.649   0.000  -0.000
 -0.000  -0.000  -0.000   2.903  -0.000   0.000  -0.649   0.000
 -0.000  -0.000   0.000  -0.000   2.903  -0.000   0.000  -0.649
 -0.000   0.000  -0.649   0.000  -0.000   0.153  -0.000   0.000
 -0.000   0.000   0.000  -0.649  -0.000  -0.000   0.153  -0.000
 -0.000   0.000  -0.000  -0.000  -0.649   0.000  -0.000   0.153


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.751   0.928   0.000   1.679
    2        0.751   0.928   0.000   1.679
--------------------------------------------------
tot          1.502   1.856   0.000   3.357
 
    CHARGE:  cpu time      0.1326: real time      0.1325
    FORLOC:  cpu time      0.0023: real time      0.0023
    FORNL :  cpu time      0.5404: real time      0.5400
    STRESS:  cpu time      0.9169: real time      0.9160
    FORCOR:  cpu time      0.0067: real time      0.0067
    FORHAR:  cpu time      0.0014: real time      0.0014
    MIXING:  cpu time      0.0066: real time      0.0066
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.29282     3.29282     3.29282
  Ewald     -75.64560   -75.64560   -75.64560     0.00000     0.00000    -0.00000
  Hartree     5.05786     5.05786     5.05786    -0.00000     0.00000     0.00000
  E(xc)     -25.24550   -25.24550   -25.24550     0.00000     0.00000     0.00000
  Local     -29.50780   -29.50780   -29.50780     0.00000     0.00000     0.00000
  n-local    78.43093    79.81961    74.08886     2.18190    -1.27747     0.53550
  augment   -11.64856   -11.64856   -11.64856    -0.00000    -0.00000    -0.00000
  Kinetic    58.41279    55.82148    54.50653     3.57251    -0.67654     1.03434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00338    -0.00338    -0.00338    -0.00000     0.00000    -0.00000
  in kB      -0.13236    -0.13236    -0.13236    -0.00000     0.00000    -0.00000
  external pressure =       -0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       40.89
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.734462956  2.734462956    -0.182851261  0.182851261  0.182851261
     2.734462956  0.000000000  2.734462956     0.182851261 -0.182851261  0.182851261
     2.734462956  2.734462956  0.000000000     0.182851261  0.182851261 -0.182851261

  length of vectors
     3.867114599  3.867114599  3.867114599     0.316707674  0.316707674  0.316707674


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.561E-08 0.561E-08 0.805E-08   -.863E-15 0.716E-15 -.109E-14   -.763E-16 -.555E-16 -.590E-16   0.215E-09 0.215E-09 0.215E-09
   -.561E-08 -.561E-08 -.805E-08   0.109E-14 -.685E-15 0.440E-15   0.902E-16 0.763E-16 0.416E-16   -.215E-09 -.215E-09 -.215E-09
 -----------------------------------------------------------------------------------------------
   -.422E-13 -.629E-13 -.111E-13   0.230E-15 0.309E-16 -.651E-15   0.139E-16 0.208E-16 -.173E-16   0.177E-15 -.268E-15 -.333E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      1.36723      1.36723      1.36723         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.84962953 eV

  energy  without entropy=      -10.84962953  energy(sigma->0) =      -10.84962953
 


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


    POTLOK:  cpu time      0.0760: real time      0.0759


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


     LOOP+:  cpu time     30.9933: real time     30.9678


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



 plasma frequency squared (from intraband transitions) (eV^2)
  --------------------------------------------------------------------------------------
       0.000       0.000      -0.000
       0.000       0.000      -0.000
      -0.000      -0.000       0.000

 electrical conductivity sigma (Mega S m-1) (frequency dependency in vasprun.xml)
  --------------------------------------------------------------------------------------
       0.000       0.000      -0.000
       0.000       0.000      -0.000
      -0.000      -0.000       0.000

 plasma frequency squared (from interband transitions, int dw w eps(2)(w)) (eV^2)
  --------------------------------------------------------------------------------------
     245.724      -0.000       0.000       0.000      -0.000      -0.000
       0.000      -0.000     245.724      -0.000      -0.000       0.000
      -0.000       0.000      -0.000       0.000     245.724      -0.000
  --------------------------------------------------------------------------------------
 sumrule: sum of plasma frequencies squared should yield (valence only):     269.753

 Anomalous Hall contribution (eV) 2/pi Imag((f_n-f_m)<u_m| d/dk_a u_n> <u_m| d/dk_b u_n>^*) 
  --------------------------------------------------------------------------------------
      -0.000       0.000       0.000
       0.000      -0.000       0.000
      -0.000       0.000      -0.000

  frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) density-density
     E(ev)      X         Y         Z        XY        YZ        ZX
  --------------------------------------------------------------------------------------------------------------
    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
    0.600994    0.123151    0.123151    0.123151    0.000000   -0.000000   -0.000000
    1.201988    0.306811    0.306811    0.306811    0.000000   -0.000000   -0.000000
    1.802982    0.738397    0.738397    0.738397    0.000000   -0.000000   -0.000000
    2.403976    3.818498    3.818498    3.818498    0.000000   -0.000000   -0.000000
    3.004970   21.521242   21.521242   21.521242    0.000000   -0.000000   -0.000000
    3.605965   45.001678   45.001678   45.001678    0.000000   -0.000000   -0.000000
    4.206959   19.321816   19.321816   19.321816    0.000000   -0.000000   -0.000000
    4.807953   20.376570   20.376570   20.376570    0.000000   -0.000000    0.000000
    5.408947    7.550530    7.550530    7.550530    0.000000   -0.000000    0.000000
    6.009941    3.933140    3.933140    3.933140    0.000000   -0.000000   -0.000000
    6.610935    5.358753    5.358753    5.358753    0.000000   -0.000000   -0.000000
    7.211929    2.861825    2.861825    2.861825    0.000000   -0.000000   -0.000000
    7.812923    1.744450    1.744450    1.744450    0.000000   -0.000000    0.000000
    8.413917    1.418230    1.418230    1.418230    0.000000   -0.000000    0.000000
    9.014911    1.388733    1.388733    1.388733    0.000000   -0.000000    0.000000
    9.615906    1.012551    1.012551    1.012551    0.000000   -0.000000   -0.000000
   10.216900    0.699477    0.699477    0.699477    0.000000   -0.000000    0.000000
   10.817894    0.639680    0.639680    0.639680    0.000000   -0.000000    0.000000
   11.418888    0.747125    0.747125    0.747125    0.000000   -0.000000   -0.000000
   12.019882    0.452836    0.452836    0.452836    0.000000   -0.000000    0.000000
   12.620876    0.344810    0.344810    0.344810    0.000000   -0.000000   -0.000000
   13.221870    0.276645    0.276645    0.276645    0.000000   -0.000000    0.000000
   13.822864    0.303312    0.303312    0.303312    0.000000   -0.000000   -0.000000
   14.423858    0.334930    0.334930    0.334930    0.000000   -0.000000   -0.000000
   15.024852    0.180255    0.180255    0.180255    0.000000   -0.000000   -0.000000
   15.625846    0.151352    0.151352    0.151352    0.000000   -0.000000   -0.000000
   16.226841    0.135462    0.135462    0.135462    0.000000   -0.000000   -0.000000
   16.827835    0.139490    0.139490    0.139490    0.000000   -0.000000    0.000000
   17.428829    0.098409    0.098409    0.098409    0.000000   -0.000000    0.000000
   18.029823    0.082900    0.082900    0.082900    0.000000   -0.000000   -0.000000
   18.630817    0.053556    0.053556    0.053556    0.000000   -0.000000   -0.000000
   19.231811    0.053272    0.053272    0.053272    0.000000   -0.000000    0.000000
   19.832805    0.065931    0.065931    0.065931    0.000000   -0.000000   -0.000000
   20.433799    0.054910    0.054910    0.054910    0.000000   -0.000000   -0.000000
   21.034793    0.044025    0.044025    0.044025    0.000000   -0.000000    0.000000
   21.635787    0.039528    0.039528    0.039528    0.000000   -0.000000    0.000000
   22.236782    0.034844    0.034844    0.034844    0.000000   -0.000000   -0.000000
   22.837776    0.036849    0.036849    0.036849    0.000000   -0.000000   -0.000000
   23.438770    0.027674    0.027674    0.027674    0.000000   -0.000000    0.000000
   24.039764    0.025656    0.025656    0.025656    0.000000   -0.000000    0.000000
   24.640758    0.021336    0.021336    0.021336    0.000000   -0.000000   -0.000000
   25.241752    0.019180    0.019180    0.019180    0.000000   -0.000000    0.000000
   25.842746    0.018550    0.018550    0.018550    0.000000   -0.000000   -0.000000
   26.443740    0.023266    0.023266    0.023266    0.000000   -0.000000   -0.000000
   27.044734    0.020071    0.020071    0.020071    0.000000   -0.000000    0.000000
   27.645728    0.019543    0.019543    0.019543    0.000000   -0.000000   -0.000000
   28.246722    0.016687    0.016687    0.016687    0.000000   -0.000000    0.000000
   28.847717    0.017529    0.017529    0.017529    0.000000   -0.000000    0.000000
   29.448711    0.019773    0.019773    0.019773    0.000000   -0.000000   -0.000000
   30.049705    0.017088    0.017088    0.017088    0.000000   -0.000000    0.000000
   30.650699    0.018360    0.018360    0.018360    0.000000   -0.000000    0.000000
   31.251693    0.019119    0.019119    0.019119    0.000000   -0.000000    0.000000
   31.852687    0.016544    0.016544    0.016544    0.000000   -0.000000    0.000000
   32.453681    0.018091    0.018091    0.018091    0.000000   -0.000000    0.000000
   33.054675    0.016654    0.016654    0.016654    0.000000   -0.000000   -0.000000
   33.655669    0.013960    0.013960    0.013960    0.000000   -0.000000   -0.000000
   34.256663    0.014497    0.014497    0.014497    0.000000   -0.000000   -0.000000
   34.857658    0.014700    0.014700    0.014700    0.000000   -0.000000   -0.000000
   35.458652    0.012853    0.012853    0.012853    0.000000   -0.000000    0.000000
   36.059646    0.014001    0.014001    0.014001    0.000000   -0.000000   -0.000000
   36.660640    0.017355    0.017355    0.017355    0.000000   -0.000000   -0.000000
   37.261634    0.016914    0.016914    0.016914    0.000000   -0.000000   -0.000000
   37.862628    0.017574    0.017574    0.017574    0.000000   -0.000000   -0.000000
   38.463622    0.015290    0.015290    0.015290    0.000000   -0.000000    0.000000
   39.064616    0.009680    0.009680    0.009680    0.000000   -0.000000   -0.000000
   39.665610    0.010891    0.010891    0.010891    0.000000   -0.000000   -0.000000
   40.266604    0.010453    0.010453    0.010453    0.000000   -0.000000   -0.000000
   40.867598    0.007775    0.007775    0.007775    0.000000   -0.000000   -0.000000
   41.468593    0.005274    0.005274    0.005274    0.000000   -0.000000    0.000000
   42.069587    0.004706    0.004706    0.004706    0.000000   -0.000000    0.000000
   42.670581    0.004004    0.004004    0.004004    0.000000   -0.000000   -0.000000
   43.271575    0.002906    0.002906    0.002906    0.000000   -0.000000    0.000000
   43.872569    0.002777    0.002777    0.002777    0.000000   -0.000000    0.000000
   44.473563    0.003260    0.003260    0.003260    0.000000   -0.000000    0.000000
   45.074557    0.002228    0.002228    0.002228    0.000000   -0.000000    0.000000
   45.675551    0.001447    0.001447    0.001447    0.000000   -0.000000   -0.000000
   46.276545    0.000901    0.000901    0.000901    0.000000   -0.000000    0.000000
   46.877539    0.000923    0.000923    0.000923    0.000000   -0.000000   -0.000000
   47.478534    0.000733    0.000733    0.000733    0.000000   -0.000000   -0.000000
   48.079528    0.000579    0.000579    0.000579    0.000000   -0.000000   -0.000000
   48.680522    0.000511    0.000511    0.000511    0.000000   -0.000000   -0.000000
   49.281516    0.000525    0.000525    0.000525    0.000000   -0.000000   -0.000000
   49.882510    0.000482    0.000482    0.000482    0.000000   -0.000000   -0.000000
   50.483504    0.000427    0.000427    0.000427    0.000000   -0.000000   -0.000000
   51.084498    0.000408    0.000408    0.000408    0.000000   -0.000000   -0.000000
   51.685492    0.000391    0.000391    0.000391    0.000000   -0.000000   -0.000000
   52.286486    0.000376    0.000376    0.000376    0.000000   -0.000000   -0.000000
   52.887480    0.000361    0.000361    0.000361    0.000000   -0.000000   -0.000000
   53.488474    0.000348    0.000348    0.000348    0.000000   -0.000000   -0.000000
   54.089469    0.000335    0.000335    0.000335    0.000000   -0.000000   -0.000000
   54.690463    0.000323    0.000323    0.000323    0.000000   -0.000000   -0.000000
   55.291457    0.000312    0.000312    0.000312    0.000000   -0.000000   -0.000000
   55.892451    0.000301    0.000301    0.000301    0.000000   -0.000000   -0.000000
   56.493445    0.000291    0.000291    0.000291    0.000000   -0.000000   -0.000000
   57.094439    0.000281    0.000281    0.000281    0.000000   -0.000000   -0.000000
   57.695433    0.000272    0.000272    0.000272    0.000000   -0.000000   -0.000000
   58.296427    0.000263    0.000263    0.000263    0.000000   -0.000000   -0.000000
   58.897421    0.000254    0.000254    0.000254    0.000000   -0.000000   -0.000000
   59.498415    0.000246    0.000246    0.000246    0.000000   -0.000000   -0.000000
   60.099410    0.000239    0.000239    0.000239    0.000000   -0.000000   -0.000000

  frequency dependent      REAL DIELECTRIC FUNCTION (independent particle, no local field effects) density-density
     E(ev)        X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------------------------------------
    0.000000   13.821011   13.821011   13.821011    0.000000   -0.000000   -0.000000
    0.600994   14.177636   14.177636   14.177636    0.000000   -0.000000   -0.000000
    1.201988   15.409444   15.409444   15.409444    0.000000   -0.000000   -0.000000
    1.802982   18.285881   18.285881   18.285881    0.000000   -0.000000   -0.000000
    2.403976   27.202972   27.202972   27.202972    0.000000   -0.000000   -0.000000
    3.004970   27.105121   27.105121   27.105121    0.000000   -0.000000   -0.000000
    3.605965   14.775114   14.775114   14.775114    0.000000   -0.000000   -0.000000
    4.206959    0.733998    0.733998    0.733998    0.000000   -0.000000    0.000000
    4.807953  -18.530969  -18.530969  -18.530969   -0.000000    0.000000    0.000000
    5.408947   -9.938832   -9.938832   -9.938832   -0.000000    0.000000    0.000000
    6.009941   -6.953033   -6.953033   -6.953033   -0.000000    0.000000   -0.000000
    6.610935   -3.775620   -3.775620   -3.775620   -0.000000    0.000000   -0.000000
    7.211929   -3.909358   -3.909358   -3.909358   -0.000000    0.000000    0.000000
    7.812923   -4.594108   -4.594108   -4.594108   -0.000000    0.000000    0.000000
    8.413917   -2.740797   -2.740797   -2.740797   -0.000000    0.000000    0.000000
    9.014911   -2.558093   -2.558093   -2.558093   -0.000000    0.000000    0.000000
    9.615906   -1.959094   -1.959094   -1.959094   -0.000000    0.000000    0.000000
   10.216900   -1.748834   -1.748834   -1.748834   -0.000000    0.000000    0.000000
   10.817894   -1.245728   -1.245728   -1.245728   -0.000000    0.000000    0.000000
   11.418888   -1.222269   -1.222269   -1.222269   -0.000000    0.000000    0.000000
   12.019882   -0.965044   -0.965044   -0.965044   -0.000000    0.000000    0.000000
   12.620876   -0.772609   -0.772609   -0.772609   -0.000000    0.000000    0.000000
   13.221870   -0.544410   -0.544410   -0.544410   -0.000000    0.000000    0.000000
   13.822864   -0.394260   -0.394260   -0.394260   -0.000000    0.000000    0.000000
   14.423858   -0.365847   -0.365847   -0.365847   -0.000000    0.000000    0.000000
   15.024852   -0.265729   -0.265729   -0.265729   -0.000000    0.000000    0.000000
   15.625846   -0.142483   -0.142483   -0.142483   -0.000000    0.000000    0.000000
   16.226841   -0.051124   -0.051124   -0.051124   -0.000000    0.000000    0.000000
   16.827835    0.034521    0.034521    0.034521   -0.000000    0.000000    0.000000
   17.428829    0.086510    0.086510    0.086510   -0.000000    0.000000    0.000000
   18.029823    0.147911    0.147911    0.147911   -0.000000    0.000000    0.000000
   18.630817    0.220025    0.220025    0.220025   -0.000000    0.000000    0.000000
   19.231811    0.284546    0.284546    0.284546   -0.000000    0.000000    0.000000
   19.832805    0.342435    0.342435    0.342435   -0.000000    0.000000    0.000000
   20.433799    0.361033    0.361033    0.361033   -0.000000    0.000000    0.000000
   21.034793    0.394427    0.394427    0.394427   -0.000000    0.000000    0.000000
   21.635787    0.445042    0.445042    0.445042   -0.000000    0.000000    0.000000
   22.236782    0.463004    0.463004    0.463004   -0.000000    0.000000    0.000000
   22.837776    0.501159    0.501159    0.501159   -0.000000    0.000000    0.000000
   23.438770    0.527710    0.527710    0.527710   -0.000000    0.000000    0.000000
   24.039764    0.546399    0.546399    0.546399   -0.000000    0.000000    0.000000
   24.640758    0.572077    0.572077    0.572077   -0.000000    0.000000    0.000000
   25.241752    0.598400    0.598400    0.598400   -0.000000    0.000000    0.000000
   25.842746    0.622075    0.622075    0.622075   -0.000000    0.000000    0.000000
   26.443740    0.635185    0.635185    0.635185   -0.000000    0.000000    0.000000
   27.044734    0.647143    0.647143    0.647143   -0.000000    0.000000    0.000000
   27.645728    0.665039    0.665039    0.665039   -0.000000    0.000000    0.000000
   28.246722    0.683746    0.683746    0.683746   -0.000000    0.000000    0.000000
   28.847717    0.696886    0.696886    0.696886   -0.000000    0.000000    0.000000
   29.448711    0.710563    0.710563    0.710563   -0.000000    0.000000    0.000000
   30.049705    0.718018    0.718018    0.718018   -0.000000    0.000000    0.000000
   30.650699    0.731686    0.731686    0.731686   -0.000000    0.000000    0.000000
   31.251693    0.739960    0.739960    0.739960   -0.000000    0.000000    0.000000
   31.852687    0.750241    0.750241    0.750241   -0.000000    0.000000    0.000000
   32.453681    0.760103    0.760103    0.760103   -0.000000    0.000000    0.000000
   33.054675    0.771392    0.771392    0.771392   -0.000000    0.000000    0.000000
   33.655669    0.774202    0.774202    0.774202   -0.000000    0.000000    0.000000
   34.256663    0.785111    0.785111    0.785111   -0.000000    0.000000    0.000000
   34.857658    0.790221    0.790221    0.790221   -0.000000    0.000000    0.000000
   35.458652    0.800202    0.800202    0.800202   -0.000000    0.000000    0.000000
   36.059646    0.807201    0.807201    0.807201   -0.000000    0.000000    0.000000
   36.660640    0.815075    0.815075    0.815075   -0.000000    0.000000    0.000000
   37.261634    0.815529    0.815529    0.815529   -0.000000    0.000000    0.000000
   37.862628    0.820588    0.820588    0.820588   -0.000000    0.000000    0.000000
   38.463622    0.822448    0.822448    0.822448   -0.000000    0.000000    0.000000
   39.064616    0.827756    0.827756    0.827756   -0.000000    0.000000    0.000000
   39.665610    0.833173    0.833173    0.833173   -0.000000    0.000000    0.000000
   40.266604    0.837896    0.837896    0.837896   -0.000000    0.000000    0.000000
   40.867598    0.840544    0.840544    0.840544   -0.000000    0.000000    0.000000
   41.468593    0.846233    0.846233    0.846233   -0.000000    0.000000    0.000000
   42.069587    0.849785    0.849785    0.849785   -0.000000    0.000000    0.000000
   42.670581    0.855813    0.855813    0.855813   -0.000000    0.000000    0.000000
   43.271575    0.859275    0.859275    0.859275   -0.000000    0.000000    0.000000
   43.872569    0.864056    0.864056    0.864056   -0.000000    0.000000    0.000000
   44.473563    0.867393    0.867393    0.867393   -0.000000    0.000000    0.000000
   45.074557    0.870762    0.870762    0.870762   -0.000000    0.000000    0.000000
   45.675551    0.874586    0.874586    0.874586   -0.000000    0.000000    0.000000
   46.276545    0.878411    0.878411    0.878411   -0.000000    0.000000    0.000000
   46.877539    0.882027    0.882027    0.882027   -0.000000    0.000000    0.000000
   47.478534    0.885395    0.885395    0.885395   -0.000000    0.000000    0.000000
   48.079528    0.888548    0.888548    0.888548   -0.000000    0.000000    0.000000
   48.680522    0.891585    0.891585    0.891585   -0.000000    0.000000    0.000000
   49.281516    0.894445    0.894445    0.894445   -0.000000    0.000000    0.000000
   49.882510    0.897173    0.897173    0.897173   -0.000000    0.000000    0.000000
   50.483504    0.899786    0.899786    0.899786   -0.000000    0.000000    0.000000
   51.084498    0.902293    0.902293    0.902293   -0.000000    0.000000    0.000000
   51.685492    0.904693    0.904693    0.904693   -0.000000    0.000000    0.000000
   52.286486    0.906997    0.906997    0.906997   -0.000000    0.000000    0.000000
   52.887480    0.909212    0.909212    0.909212   -0.000000    0.000000    0.000000
   53.488474    0.911343    0.911343    0.911343   -0.000000    0.000000    0.000000
   54.089469    0.913395    0.913395    0.913395   -0.000000    0.000000    0.000000
   54.690463    0.915372    0.915372    0.915372   -0.000000    0.000000    0.000000
   55.291457    0.917280    0.917280    0.917280   -0.000000    0.000000    0.000000
   55.892451    0.919120    0.919120    0.919120   -0.000000    0.000000    0.000000
   56.493445    0.920898    0.920898    0.920898   -0.000000    0.000000    0.000000
   57.094439    0.922615    0.922615    0.922615   -0.000000    0.000000    0.000000
   57.695433    0.924276    0.924276    0.924276   -0.000000    0.000000    0.000000
   58.296427    0.925882    0.925882    0.925882   -0.000000    0.000000    0.000000
   58.897421    0.927435    0.927435    0.927435   -0.000000    0.000000    0.000000
   59.498415    0.928939    0.928939    0.928939   -0.000000    0.000000    0.000000
   60.099410    0.930396    0.930396    0.930396   -0.000000    0.000000    0.000000

  frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current
     E(ev)      X         Y         Z        XY        YZ        ZX
  --------------------------------------------------------------------------------------------------------------
    0.000000   42.681882   42.681882   42.681882    0.000000   -0.000000    0.000000
    0.600994    4.507809    4.507809    4.507809    0.000000   -0.000000    0.000000
    1.201988    2.704353    2.704353    2.704353    0.000000   -0.000000    0.000000
    1.802982    2.656812    2.656812    2.656812    0.000000   -0.000000    0.000000
    2.403976    6.020314    6.020314    6.020314    0.000000   -0.000000   -0.000000
    3.004970   23.296113   23.296113   23.296113    0.000000   -0.000000   -0.000000
    3.605965   45.801224   45.801224   45.801224    0.000000   -0.000000    0.000000
    4.206959   19.319477   19.319477   19.319477    0.000000   -0.000000    0.000000
    4.807953   19.502573   19.502573   19.502573    0.000000   -0.000000    0.000000
    5.408947    7.137424    7.137424    7.137424    0.000000   -0.000000    0.000000
    6.009941    3.664702    3.664702    3.664702    0.000000   -0.000000   -0.000000
    6.610935    5.217975    5.217975    5.217975    0.000000   -0.000000    0.000000
    7.211929    2.727077    2.727077    2.727077    0.000000   -0.000000    0.000000
    7.812923    1.599279    1.599279    1.599279    0.000000   -0.000000    0.000000
    8.413917    1.329554    1.329554    1.329554    0.000000   -0.000000    0.000000
    9.014911    1.309679    1.309679    1.309679    0.000000   -0.000000    0.000000
    9.615906    0.951344    0.951344    0.951344    0.000000   -0.000000   -0.000000
   10.216900    0.645953    0.645953    0.645953    0.000000   -0.000000    0.000000
   10.817894    0.598478    0.598478    0.598478    0.000000   -0.000000    0.000000
   11.418888    0.707687    0.707687    0.707687    0.000000   -0.000000   -0.000000
   12.019882    0.420169    0.420169    0.420169    0.000000   -0.000000    0.000000
   12.620876    0.316681    0.316681    0.316681    0.000000   -0.000000   -0.000000
   13.221870    0.253290    0.253290    0.253290    0.000000   -0.000000    0.000000
   13.822864    0.283121    0.283121    0.283121    0.000000   -0.000000    0.000000
   14.423858    0.315929    0.315929    0.315929    0.000000   -0.000000   -0.000000
   15.024852    0.163388    0.163388    0.163388    0.000000   -0.000000    0.000000
   15.625846    0.136732    0.136732    0.136732    0.000000   -0.000000    0.000000
   16.226841    0.122477    0.122477    0.122477    0.000000   -0.000000   -0.000000
   16.827835    0.128023    0.128023    0.128023    0.000000   -0.000000   -0.000000
   17.428829    0.087931    0.087931    0.087931    0.000000   -0.000000   -0.000000
   18.029823    0.073450    0.073450    0.073450    0.000000   -0.000000    0.000000
   18.630817    0.045181    0.045181    0.045181    0.000000   -0.000000    0.000000
   19.231811    0.045831    0.045831    0.045831    0.000000   -0.000000   -0.000000
   19.832805    0.059316    0.059316    0.059316    0.000000   -0.000000    0.000000
   20.433799    0.048660    0.048660    0.048660    0.000000   -0.000000   -0.000000
   21.034793    0.038260    0.038260    0.038260    0.000000   -0.000000    0.000000
   21.635787    0.034406    0.034406    0.034406    0.000000   -0.000000    0.000000
   22.236782    0.030008    0.030008    0.030008    0.000000   -0.000000   -0.000000
   22.837776    0.032485    0.032485    0.032485    0.000000   -0.000000   -0.000000
   23.438770    0.023645    0.023645    0.023645    0.000000   -0.000000   -0.000000
   24.039764    0.021878    0.021878    0.021878    0.000000   -0.000000    0.000000
   24.640758    0.017861    0.017861    0.017861    0.000000   -0.000000    0.000000
   25.241752    0.015997    0.015997    0.015997    0.000000   -0.000000    0.000000
   25.842746    0.015625    0.015625    0.015625    0.000000   -0.000000   -0.000000
   26.443740    0.020503    0.020503    0.020503    0.000000   -0.000000   -0.000000
   27.044734    0.017456    0.017456    0.017456    0.000000   -0.000000   -0.000000
   27.645728    0.017116    0.017116    0.017116    0.000000   -0.000000    0.000000
   28.246722    0.014448    0.014448    0.014448    0.000000   -0.000000   -0.000000
   28.847717    0.015427    0.015427    0.015427    0.000000   -0.000000    0.000000
   29.448711    0.017807    0.017807    0.017807    0.000000   -0.000000   -0.000000
   30.049705    0.015208    0.015208    0.015208    0.000000   -0.000000    0.000000
   30.650699    0.016609    0.016609    0.016609    0.000000   -0.000000   -0.000000
   31.251693    0.017453    0.017453    0.017453    0.000000   -0.000000    0.000000
   31.852687    0.014974    0.014974    0.014974    0.000000   -0.000000   -0.000000
   32.453681    0.016612    0.016612    0.016612    0.000000   -0.000000    0.000000
   33.054675    0.015273    0.015273    0.015273    0.000000   -0.000000    0.000000
   33.655669    0.012617    0.012617    0.012617    0.000000   -0.000000    0.000000
   34.256663    0.013243    0.013243    0.013243    0.000000   -0.000000   -0.000000
   34.857658    0.013496    0.013496    0.013496    0.000000   -0.000000    0.000000
   35.458652    0.011727    0.011727    0.011727    0.000000   -0.000000    0.000000
   36.059646    0.012932    0.012932    0.012932    0.000000   -0.000000    0.000000
   36.660640    0.016347    0.016347    0.016347    0.000000   -0.000000   -0.000000
   37.261634    0.015924    0.015924    0.015924    0.000000   -0.000000   -0.000000
   37.862628    0.016627    0.016627    0.016627    0.000000   -0.000000    0.000000
   38.463622    0.014368    0.014368    0.014368    0.000000   -0.000000   -0.000000
   39.064616    0.008798    0.008798    0.008798    0.000000   -0.000000   -0.000000
   39.665610    0.010050    0.010050    0.010050    0.000000   -0.000000   -0.000000
   40.266604    0.009649    0.009649    0.009649    0.000000   -0.000000   -0.000000
   40.867598    0.006995    0.006995    0.006995    0.000000   -0.000000   -0.000000
   41.468593    0.004533    0.004533    0.004533    0.000000   -0.000000    0.000000
   42.069587    0.003991    0.003991    0.003991    0.000000   -0.000000   -0.000000
   42.670581    0.003328    0.003328    0.003328    0.000000   -0.000000   -0.000000
   43.271575    0.002255    0.002255    0.002255    0.000000   -0.000000   -0.000000
   43.872569    0.002157    0.002157    0.002157    0.000000   -0.000000   -0.000000
   44.473563    0.002663    0.002663    0.002663    0.000000   -0.000000    0.000000
   45.074557    0.001655    0.001655    0.001655    0.000000   -0.000000    0.000000
   45.675551    0.000898    0.000898    0.000898    0.000000   -0.000000    0.000000
   46.276545    0.000375    0.000375    0.000375    0.000000   -0.000000    0.000000
   46.877539    0.000420    0.000420    0.000420    0.000000   -0.000000   -0.000000
   47.478534    0.000250    0.000250    0.000250    0.000000   -0.000000   -0.000000
   48.079528    0.000115    0.000115    0.000115    0.000000   -0.000000    0.000000
   48.680522    0.000065    0.000065    0.000065    0.000000   -0.000000   -0.000000
   49.281516    0.000097    0.000097    0.000097    0.000000   -0.000000    0.000000
   49.882510    0.000070    0.000070    0.000070    0.000000   -0.000000    0.000000
   50.483504    0.000030    0.000030    0.000030    0.000000   -0.000000    0.000000
   51.084498    0.000025    0.000025    0.000025    0.000000   -0.000000    0.000000
   51.685492    0.000022    0.000022    0.000022    0.000000   -0.000000    0.000000
   52.286486    0.000020    0.000020    0.000020    0.000000   -0.000000    0.000000
   52.887480    0.000018    0.000018    0.000018    0.000000   -0.000000    0.000000
   53.488474    0.000016    0.000016    0.000016    0.000000   -0.000000    0.000000
   54.089469    0.000015    0.000015    0.000015    0.000000   -0.000000    0.000000
   54.690463    0.000014    0.000014    0.000014    0.000000   -0.000000    0.000000
   55.291457    0.000013    0.000013    0.000013    0.000000   -0.000000    0.000000
   55.892451    0.000012    0.000012    0.000012    0.000000   -0.000000    0.000000
   56.493445    0.000011    0.000011    0.000011    0.000000   -0.000000    0.000000
   57.094439    0.000010    0.000010    0.000010    0.000000   -0.000000    0.000000
   57.695433    0.000009    0.000009    0.000009    0.000000   -0.000000    0.000000
   58.296427    0.000009    0.000009    0.000009    0.000000   -0.000000    0.000000
   58.897421    0.000008    0.000008    0.000008    0.000000   -0.000000    0.000000
   59.498415    0.000007    0.000007    0.000007    0.000000   -0.000000    0.000000
   60.099410    0.000007    0.000007    0.000007    0.000000   -0.000000    0.000000

  frequency dependent      REAL DIELECTRIC FUNCTION (independent particle, no local field effects) current-current
     E(ev)        X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------------------------------------
    0.000000   13.783917   13.783917   13.783917    0.000000   -0.000000    0.000000
    0.600994   14.134619   14.134619   14.134619    0.000000   -0.000000    0.000000
    1.201988   15.356941   15.356941   15.356941    0.000000   -0.000000    0.000000
    1.802982   18.204808   18.204808   18.204808    0.000000   -0.000000    0.000000
    2.403976   26.903485   26.903485   26.903485    0.000000   -0.000000    0.000000
    3.004970   25.633218   25.633218   25.633218    0.000000   -0.000000    0.000000
    3.605965   12.166292   12.166292   12.166292    0.000000   -0.000000    0.000000
    4.206959   -0.170720   -0.170720   -0.170720    0.000000   -0.000000    0.000000
    4.807953  -19.375442  -19.375442  -19.375442   -0.000000    0.000000   -0.000000
    5.408947  -10.207065  -10.207065  -10.207065   -0.000000    0.000000   -0.000000
    6.009941   -7.073765   -7.073765   -7.073765   -0.000000    0.000000   -0.000000
    6.610935   -3.936801   -3.936801   -3.936801   -0.000000    0.000000   -0.000000
    7.211929   -3.983376   -3.983376   -3.983376   -0.000000    0.000000   -0.000000
    7.812923   -4.633816   -4.633816   -4.633816   -0.000000    0.000000   -0.000000
    8.413917   -2.771542   -2.771542   -2.771542   -0.000000    0.000000   -0.000000
    9.014911   -2.587202   -2.587202   -2.587202   -0.000000    0.000000   -0.000000
    9.615906   -1.978321   -1.978321   -1.978321   -0.000000    0.000000   -0.000000
   10.216900   -1.761048   -1.761048   -1.761048   -0.000000    0.000000   -0.000000
   10.817894   -1.256563   -1.256563   -1.256563   -0.000000    0.000000   -0.000000
   11.418888   -1.234647   -1.234647   -1.234647   -0.000000    0.000000   -0.000000
   12.019882   -0.971655   -0.971655   -0.971655   -0.000000    0.000000   -0.000000
   12.620876   -0.777220   -0.777220   -0.777220   -0.000000    0.000000   -0.000000
   13.221870   -0.547817   -0.547817   -0.547817   -0.000000    0.000000   -0.000000
   13.822864   -0.397999   -0.397999   -0.397999   -0.000000    0.000000   -0.000000
   14.423858   -0.369992   -0.369992   -0.369992   -0.000000    0.000000   -0.000000
   15.024852   -0.267521   -0.267521   -0.267521   -0.000000    0.000000   -0.000000
   15.625846   -0.143893   -0.143893   -0.143893   -0.000000    0.000000   -0.000000
   16.226841   -0.052315   -0.052315   -0.052315   -0.000000    0.000000   -0.000000
   16.827835    0.033287    0.033287    0.033287   -0.000000    0.000000   -0.000000
   17.428829    0.085789    0.085789    0.085789   -0.000000    0.000000   -0.000000
   18.029823    0.147354    0.147354    0.147354   -0.000000    0.000000   -0.000000
   18.630817    0.219799    0.219799    0.219799   -0.000000    0.000000   -0.000000
   19.231811    0.284316    0.284316    0.284316   -0.000000    0.000000   -0.000000
   19.832805    0.342074    0.342074    0.342074   -0.000000    0.000000   -0.000000
   20.433799    0.360784    0.360784    0.360784   -0.000000    0.000000   -0.000000
   21.034793    0.394272    0.394272    0.394272   -0.000000    0.000000   -0.000000
   21.635787    0.444931    0.444931    0.444931   -0.000000    0.000000   -0.000000
   22.236782    0.462926    0.462926    0.462926   -0.000000    0.000000   -0.000000
   22.837776    0.501052    0.501052    0.501052   -0.000000    0.000000   -0.000000
   23.438770    0.527684    0.527684    0.527684   -0.000000    0.000000   -0.000000
   24.039764    0.546388    0.546388    0.546388   -0.000000    0.000000   -0.000000
   24.640758    0.572093    0.572093    0.572093   -0.000000    0.000000   -0.000000
   25.241752    0.598429    0.598429    0.598429   -0.000000    0.000000   -0.000000
   25.842746    0.622104    0.622104    0.622104   -0.000000    0.000000   -0.000000
   26.443740    0.635171    0.635171    0.635171   -0.000000    0.000000   -0.000000
   27.044734    0.647151    0.647151    0.647151   -0.000000    0.000000   -0.000000
   27.645728    0.665047    0.665047    0.665047   -0.000000    0.000000   -0.000000
   28.246722    0.683772    0.683772    0.683772   -0.000000    0.000000   -0.000000
   28.847717    0.696901    0.696901    0.696901   -0.000000    0.000000   -0.000000
   29.448711    0.710557    0.710557    0.710557   -0.000000    0.000000   -0.000000
   30.049705    0.718030    0.718030    0.718030   -0.000000    0.000000   -0.000000
   30.650699    0.731685    0.731685    0.731685   -0.000000    0.000000   -0.000000
   31.251693    0.739950    0.739950    0.739950   -0.000000    0.000000   -0.000000
   31.852687    0.750247    0.750247    0.750247   -0.000000    0.000000   -0.000000
   32.453681    0.760096    0.760096    0.760096   -0.000000    0.000000   -0.000000
   33.054675    0.771394    0.771394    0.771394   -0.000000    0.000000   -0.000000
   33.655669    0.774219    0.774219    0.774219   -0.000000    0.000000   -0.000000
   34.256663    0.785121    0.785121    0.785121   -0.000000    0.000000   -0.000000
   34.857658    0.790227    0.790227    0.790227   -0.000000    0.000000   -0.000000
   35.458652    0.800218    0.800218    0.800218   -0.000000    0.000000   -0.000000
   36.059646    0.807209    0.807209    0.807209   -0.000000    0.000000   -0.000000
   36.660640    0.815062    0.815062    0.815062   -0.000000    0.000000   -0.000000
   37.261634    0.815518    0.815518    0.815518   -0.000000    0.000000   -0.000000
   37.862628    0.820572    0.820572    0.820572   -0.000000    0.000000   -0.000000
   38.463622    0.822444    0.822444    0.822444   -0.000000    0.000000   -0.000000
   39.064616    0.827781    0.827781    0.827781   -0.000000    0.000000   -0.000000
   39.665610    0.833187    0.833187    0.833187   -0.000000    0.000000   -0.000000
   40.266604    0.837912    0.837912    0.837912   -0.000000    0.000000   -0.000000
   40.867598    0.840572    0.840572    0.840572   -0.000000    0.000000   -0.000000
   41.468593    0.846273    0.846273    0.846273   -0.000000    0.000000   -0.000000
   42.069587    0.849825    0.849825    0.849825   -0.000000    0.000000   -0.000000
   42.670581    0.855855    0.855855    0.855855   -0.000000    0.000000   -0.000000
   43.271575    0.859321    0.859321    0.859321   -0.000000    0.000000   -0.000000
   43.872569    0.864101    0.864101    0.864101   -0.000000    0.000000   -0.000000
   44.473563    0.867434    0.867434    0.867434   -0.000000    0.000000   -0.000000
   45.074557    0.870806    0.870806    0.870806   -0.000000    0.000000   -0.000000
   45.675551    0.874632    0.874632    0.874632   -0.000000    0.000000   -0.000000
   46.276545    0.878459    0.878459    0.878459   -0.000000    0.000000   -0.000000
   46.877539    0.882073    0.882073    0.882073   -0.000000    0.000000   -0.000000
   47.478534    0.885441    0.885441    0.885441   -0.000000    0.000000   -0.000000
   48.079528    0.888594    0.888594    0.888594   -0.000000    0.000000   -0.000000
   48.680522    0.891630    0.891630    0.891630   -0.000000    0.000000   -0.000000
   49.281516    0.894489    0.894489    0.894489   -0.000000    0.000000   -0.000000
   49.882510    0.897216    0.897216    0.897216   -0.000000    0.000000   -0.000000
   50.483504    0.899827    0.899827    0.899827   -0.000000    0.000000   -0.000000
   51.084498    0.902333    0.902333    0.902333   -0.000000    0.000000   -0.000000
   51.685492    0.904733    0.904733    0.904733   -0.000000    0.000000   -0.000000
   52.286486    0.907036    0.907036    0.907036   -0.000000    0.000000   -0.000000
   52.887480    0.909250    0.909250    0.909250   -0.000000    0.000000   -0.000000
   53.488474    0.911380    0.911380    0.911380   -0.000000    0.000000   -0.000000
   54.089469    0.913431    0.913431    0.913431   -0.000000    0.000000   -0.000000
   54.690463    0.915408    0.915408    0.915408   -0.000000    0.000000   -0.000000
   55.291457    0.917314    0.917314    0.917314   -0.000000    0.000000   -0.000000
   55.892451    0.919154    0.919154    0.919154   -0.000000    0.000000   -0.000000
   56.493445    0.920931    0.920931    0.920931   -0.000000    0.000000   -0.000000
   57.094439    0.922648    0.922648    0.922648   -0.000000    0.000000   -0.000000
   57.695433    0.924308    0.924308    0.924308   -0.000000    0.000000   -0.000000
   58.296427    0.925913    0.925913    0.925913   -0.000000    0.000000   -0.000000
   58.897421    0.927466    0.927466    0.927466   -0.000000    0.000000   -0.000000
   59.498415    0.928969    0.928969    0.928969   -0.000000    0.000000   -0.000000
   60.099410    0.930426    0.930426    0.930426   -0.000000    0.000000   -0.000000
 
 The outermost node in the dielectric function lies at epsilon=  16.5


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


    OPTICS:  cpu time      0.9604: real time      0.9686
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.751   0.928   0.000   1.679
    2        0.751   0.928   0.000   1.679
--------------------------------------------------
tot          1.502   1.856   0.000   3.357
 

 total amount of memory used by VASP MPI-rank0    89886. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       4494. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      36098. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       38.549
                            User time (sec):       36.987
                          System time (sec):        1.562
                         Elapsed time (sec):       39.175
  
                   Maximum memory used (kb):     1601536.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       366416
                          Major page faults:          186
                 Voluntary context switches:         4335
