 vasp.6.6.1 17Jul2026 (build Oct 12 2026 21:50:18) complex                       
 executed on              LinuxNV date 2026.10.27  19:38:48
 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:
   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 = 0
   LORBIT = 11
   NBANDS = 32
   SYSTEM = si2-reference-bands
   ICHARG = 11
   ISTART = 0
   LOPTICS = .FALSE.
   NEDOS = 101
   LH5 = .TRUE.

 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
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     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: Si Gamma-X-L                            

Interpolating k-points between supplied coordinates.

 Line segments in fractional coordinates (reciprocal lattice):
    0.000000  0.000000  0.000000  ...  0.500000  0.000000  0.500000
    0.500000  0.000000  0.500000  ...  0.500000  0.500000  0.500000

 Generated    20 points on each line segment, for a total of     40 k-points:

 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      0.025000
  0.026316  0.000000  0.026316      0.025000
  0.052632  0.000000  0.052632      0.025000
  0.078947  0.000000  0.078947      0.025000
  0.105263  0.000000  0.105263      0.025000
  0.131579  0.000000  0.131579      0.025000
  0.157895  0.000000  0.157895      0.025000
  0.184211  0.000000  0.184211      0.025000
  0.210526  0.000000  0.210526      0.025000
  0.236842  0.000000  0.236842      0.025000
  0.263158  0.000000  0.263158      0.025000
  0.289474  0.000000  0.289474      0.025000
  0.315789  0.000000  0.315789      0.025000
  0.342105  0.000000  0.342105      0.025000
  0.368421  0.000000  0.368421      0.025000
  0.394737  0.000000  0.394737      0.025000
  0.421053  0.000000  0.421053      0.025000
  0.447368  0.000000  0.447368      0.025000
  0.473684  0.000000  0.473684      0.025000
  0.500000  0.000000  0.500000      0.025000
  0.500000  0.000000  0.500000      0.025000
  0.500000  0.026316  0.500000      0.025000
  0.500000  0.052632  0.500000      0.025000
  0.500000  0.078947  0.500000      0.025000
  0.500000  0.105263  0.500000      0.025000
  0.500000  0.131579  0.500000      0.025000
  0.500000  0.157895  0.500000      0.025000
  0.500000  0.184211  0.500000      0.025000
  0.500000  0.210526  0.500000      0.025000
  0.500000  0.236842  0.500000      0.025000
  0.500000  0.263158  0.500000      0.025000
  0.500000  0.289474  0.500000      0.025000
  0.500000  0.315789  0.500000      0.025000
  0.500000  0.342105  0.500000      0.025000
  0.500000  0.368421  0.500000      0.025000
  0.500000  0.394737  0.500000      0.025000
  0.500000  0.421053  0.500000      0.025000
  0.500000  0.447368  0.500000      0.025000
  0.500000  0.473684  0.500000      0.025000
  0.500000  0.500000  0.500000      0.025000

 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      0.025000
  0.000000  0.009624  0.000000      0.025000
  0.000000  0.019248  0.000000      0.025000
  0.000000  0.028871  0.000000      0.025000
  0.000000  0.038495  0.000000      0.025000
  0.000000  0.048119  0.000000      0.025000
  0.000000  0.057743  0.000000      0.025000
  0.000000  0.067366  0.000000      0.025000
  0.000000  0.076990  0.000000      0.025000
  0.000000  0.086614  0.000000      0.025000
  0.000000  0.096238  0.000000      0.025000
  0.000000  0.105861  0.000000      0.025000
  0.000000  0.115485  0.000000      0.025000
  0.000000  0.125109  0.000000      0.025000
  0.000000  0.134733  0.000000      0.025000
  0.000000  0.144356  0.000000      0.025000
  0.000000  0.153980  0.000000      0.025000
  0.000000  0.163604  0.000000      0.025000
  0.000000  0.173228  0.000000      0.025000
  0.000000  0.182851  0.000000      0.025000
  0.000000  0.182851  0.000000      0.025000
  0.004812  0.178039  0.004812      0.025000
  0.009624  0.173228  0.009624      0.025000
  0.014436  0.168416  0.014436      0.025000
  0.019248  0.163604  0.019248      0.025000
  0.024059  0.158792  0.024059      0.025000
  0.028871  0.153980  0.028871      0.025000
  0.033683  0.149168  0.033683      0.025000
  0.038495  0.144356  0.038495      0.025000
  0.043307  0.139544  0.043307      0.025000
  0.048119  0.134733  0.048119      0.025000
  0.052931  0.129921  0.052931      0.025000
  0.057743  0.125109  0.057743      0.025000
  0.062554  0.120297  0.062554      0.025000
  0.067366  0.115485  0.067366      0.025000
  0.072178  0.110673  0.072178      0.025000
  0.076990  0.105861  0.076990      0.025000
  0.081802  0.101049  0.081802      0.025000
  0.086614  0.096238  0.086614      0.025000
  0.091426  0.091426  0.091426      0.025000
 


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




 Dimension of arrays:
   k-points           NKPTS =     40   k-points in BZ     NKDIM =     40   number of bands    NBANDS=     32
   number of dos      NEDOS =    101   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 =  si2-reference-bands                     
 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 =     11    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 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= -5     # 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   =      0    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 remain constant during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 no mixing
 using additional bands            28
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 WARNING: stress and forces are not correct
  (second derivative of E(xc) not defined)
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      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: Si Gamma-X-L                            
   0.00000000  0.00000000  0.00000000       0.025
  -0.00000000  0.00962375  0.00000000       0.025
  -0.00000000  0.01924750  0.00000000       0.025
   0.00000000  0.02887125 -0.00000000       0.025
  -0.00000000  0.03849500  0.00000000       0.025
  -0.00000000  0.04811875  0.00000000       0.025
   0.00000000  0.05774250 -0.00000000       0.025
  -0.00000000  0.06736625  0.00000000       0.025
  -0.00000000  0.07699000  0.00000000       0.025
  -0.00000000  0.08661376  0.00000000       0.025
  -0.00000000  0.09623751  0.00000000       0.025
   0.00000000  0.10586126 -0.00000000       0.025
   0.00000000  0.11548501 -0.00000000       0.025
  -0.00000000  0.12510876  0.00000000       0.025
  -0.00000000  0.13473251  0.00000000       0.025
   0.00000000  0.14435626 -0.00000000       0.025
  -0.00000000  0.15398001  0.00000000       0.025
   0.00000000  0.16360376 -0.00000000       0.025
  -0.00000000  0.17322751  0.00000000       0.025
   0.00000000  0.18285126  0.00000000       0.025
   0.00000000  0.18285126  0.00000000       0.025
   0.00481188  0.17803939  0.00481188       0.025
   0.00962375  0.17322751  0.00962375       0.025
   0.01443563  0.16841564  0.01443563       0.025
   0.01924750  0.16360376  0.01924750       0.025
   0.02405938  0.15879188  0.02405938       0.025
   0.02887125  0.15398001  0.02887125       0.025
   0.03368313  0.14916813  0.03368313       0.025
   0.03849500  0.14435626  0.03849500       0.025
   0.04330688  0.13954438  0.04330688       0.025
   0.04811875  0.13473251  0.04811875       0.025
   0.05293063  0.12992063  0.05293063       0.025
   0.05774250  0.12510876  0.05774250       0.025
   0.06255438  0.12029688  0.06255438       0.025
   0.06736625  0.11548501  0.06736625       0.025
   0.07217813  0.11067313  0.07217813       0.025
   0.07699000  0.10586126  0.07699000       0.025
   0.08180188  0.10104938  0.08180188       0.025
   0.08661376  0.09623751  0.08661376       0.025
   0.09142563  0.09142563  0.09142563       0.025
 
 k-points in reciprocal lattice and weights: Si Gamma-X-L                            
   0.00000000  0.00000000  0.00000000       0.025
   0.02631579  0.00000000  0.02631579       0.025
   0.05263158  0.00000000  0.05263158       0.025
   0.07894737  0.00000000  0.07894737       0.025
   0.10526316  0.00000000  0.10526316       0.025
   0.13157895  0.00000000  0.13157895       0.025
   0.15789474  0.00000000  0.15789474       0.025
   0.18421053  0.00000000  0.18421053       0.025
   0.21052632  0.00000000  0.21052632       0.025
   0.23684211  0.00000000  0.23684211       0.025
   0.26315789  0.00000000  0.26315789       0.025
   0.28947368  0.00000000  0.28947368       0.025
   0.31578947  0.00000000  0.31578947       0.025
   0.34210526  0.00000000  0.34210526       0.025
   0.36842105  0.00000000  0.36842105       0.025
   0.39473684  0.00000000  0.39473684       0.025
   0.42105263  0.00000000  0.42105263       0.025
   0.44736842  0.00000000  0.44736842       0.025
   0.47368421  0.00000000  0.47368421       0.025
   0.50000000  0.00000000  0.50000000       0.025
   0.50000000  0.00000000  0.50000000       0.025
   0.50000000  0.02631579  0.50000000       0.025
   0.50000000  0.05263158  0.50000000       0.025
   0.50000000  0.07894737  0.50000000       0.025
   0.50000000  0.10526316  0.50000000       0.025
   0.50000000  0.13157895  0.50000000       0.025
   0.50000000  0.15789474  0.50000000       0.025
   0.50000000  0.18421053  0.50000000       0.025
   0.50000000  0.21052632  0.50000000       0.025
   0.50000000  0.23684211  0.50000000       0.025
   0.50000000  0.26315789  0.50000000       0.025
   0.50000000  0.28947368  0.50000000       0.025
   0.50000000  0.31578947  0.50000000       0.025
   0.50000000  0.34210526  0.50000000       0.025
   0.50000000  0.36842105  0.50000000       0.025
   0.50000000  0.39473684  0.50000000       0.025
   0.50000000  0.42105263  0.50000000       0.025
   0.50000000  0.44736842  0.50000000       0.025
   0.50000000  0.47368421  0.50000000       0.025
   0.50000000  0.50000000  0.50000000       0.025
 
 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 :   0.0263 0.0000 0.0263  plane waves:    1243
 k-point     3 :   0.0526 0.0000 0.0526  plane waves:    1239
 k-point     4 :   0.0789 0.0000 0.0789  plane waves:    1227
 k-point     5 :   0.1053 0.0000 0.1053  plane waves:    1219
 k-point     6 :   0.1316 0.0000 0.1316  plane waves:    1211
 k-point     7 :   0.1579 0.0000 0.1579  plane waves:    1207
 k-point     8 :   0.1842 0.0000 0.1842  plane waves:    1203
 k-point     9 :   0.2105 0.0000 0.2105  plane waves:    1199
 k-point    10 :   0.2368 0.0000 0.2368  plane waves:    1198
 k-point    11 :   0.2632 0.0000 0.2632  plane waves:    1198
 k-point    12 :   0.2895 0.0000 0.2895  plane waves:    1198
 k-point    13 :   0.3158 0.0000 0.3158  plane waves:    1214
 k-point    14 :   0.3421 0.0000 0.3421  plane waves:    1218
 k-point    15 :   0.3684 0.0000 0.3684  plane waves:    1202
 k-point    16 :   0.3947 0.0000 0.3947  plane waves:    1202
 k-point    17 :   0.4211 0.0000 0.4211  plane waves:    1190
 k-point    18 :   0.4474 0.0000 0.4474  plane waves:    1190
 k-point    19 :   0.4737 0.0000 0.4737  plane waves:    1194
 k-point    20 :   0.5000 0.0000 0.5000  plane waves:    1186
 k-point    21 :   0.5000 0.0000 0.5000  plane waves:    1186
 k-point    22 :   0.5000 0.0263 0.5000  plane waves:    1184
 k-point    23 :   0.5000 0.0526 0.5000  plane waves:    1190
 k-point    24 :   0.5000 0.0789 0.5000  plane waves:    1196
 k-point    25 :   0.5000 0.1053 0.5000  plane waves:    1196
 k-point    26 :   0.5000 0.1316 0.5000  plane waves:    1199
 k-point    27 :   0.5000 0.1579 0.5000  plane waves:    1199
 k-point    28 :   0.5000 0.1842 0.5000  plane waves:    1201
 k-point    29 :   0.5000 0.2105 0.5000  plane waves:    1201
 k-point    30 :   0.5000 0.2368 0.5000  plane waves:    1198
 k-point    31 :   0.5000 0.2632 0.5000  plane waves:    1201
 k-point    32 :   0.5000 0.2895 0.5000  plane waves:    1200
 k-point    33 :   0.5000 0.3158 0.5000  plane waves:    1199
 k-point    34 :   0.5000 0.3421 0.5000  plane waves:    1201
 k-point    35 :   0.5000 0.3684 0.5000  plane waves:    1198
 k-point    36 :   0.5000 0.3947 0.5000  plane waves:    1193
 k-point    37 :   0.5000 0.4211 0.5000  plane waves:    1195
 k-point    38 :   0.5000 0.4474 0.5000  plane waves:    1192
 k-point    39 :   0.5000 0.4737 0.5000  plane waves:    1190
 k-point    40 :   0.5000 0.5000 0.5000  plane waves:    1194

 maximum and minimum number of plane-waves per node :      1243     1184

 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    78299. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3221. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      25784. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 initial charge density was supplied:
 number of electron       8.0000001 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      0.0387: real time      0.0387
    SETDIJ:  cpu time      0.0606: real time      0.0605
     EDDAV:  cpu time      1.6125: real time      1.6113
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7128: real time      1.7116

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1356091E+02  (-0.2727280E+03)
 number of electron       8.0000001 magnetization 
 augmentation part        8.0000001 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.17354870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06136995
  PAW double counting   =       829.19562349     -794.21432249
  entropy T*S    EENTRO =        -0.00225389
  eigenvalues    EBANDS =        29.32771443
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        13.56091481 eV

  energy without entropy =       13.56316871  energy(sigma->0) =       13.56204176


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




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


     EDDAV:  cpu time      1.6455: real time      1.6441
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6458: real time      1.6444

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.2165858E+02  (-0.2056066E+02)
 number of electron       8.0000001 magnetization 
 augmentation part        8.0000001 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.17354870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06136995
  PAW double counting   =       829.19562349     -794.21432249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.66688453
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.09766119 eV

  energy without entropy =       -8.09766119  energy(sigma->0) =       -8.09766119


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




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


     EDDAV:  cpu time      1.6416: real time      1.6403
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.6417: real time      1.6404

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.5288533E+00  (-0.5250070E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        8.0000001 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.17354870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06136995
  PAW double counting   =       829.19562349     -794.21432249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.13803127
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.62651445 eV

  energy without entropy =       -8.62651445  energy(sigma->0) =       -8.62651445


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




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


     EDDAV:  cpu time      1.5162: real time      1.5150
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.5167: real time      1.5154

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.1533772E-02  (-0.1533672E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        8.0000001 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.17354870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06136995
  PAW double counting   =       829.19562349     -794.21432249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.13649750
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.62804822 eV

  energy without entropy =       -8.62804822  energy(sigma->0) =       -8.62804822


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




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


     EDDAV:  cpu time      1.6198: real time      1.6186
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6187

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) :-0.4359544E-05  (-0.4359529E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        8.0000001 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.17354870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06136995
  PAW double counting   =       829.19562349     -794.21432249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.13649314
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.62805258 eV

  energy without entropy =       -8.62805258  energy(sigma->0) =       -8.62805258


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




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


     EDDAV:  cpu time      1.4188: real time      1.4177
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.4191: real time      1.4180

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.1784309E-07  (-0.1784310E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        8.0000001 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29282285
  Ewald energy   TEWEN  =      -226.93668925
  -Hartree energ DENC   =       -15.17354870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06136995
  PAW double counting   =       829.19562349     -794.21432249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.13649312
  atomic energy  EATOM  =       206.13293831
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.62805260 eV

  energy without entropy =       -8.62805260  energy(sigma->0) =       -8.62805260


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4844       2 -83.4844
 
 
 
 E-fermi :   5.8961     XC(G=0):  -9.3268     alpha+bet :-11.7304

 val. band max:        5.6148905226   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.2253159000   @ k =   0.4211   0.0000   0.4211
 fundamental gap:      0.6104253774
 Fermi energy:         5.8960927977

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1990      2.00000
      2       5.6149      2.00000
      3       5.6149      2.00000
      4       5.6149      2.00000
      5       8.1718      0.00000
      6       8.1718      0.00000
      7       8.1718      0.00000
      8       8.7476      0.00000
      9      13.3241      0.00000
     10      13.3241      0.00000
     11      13.4923      0.00000
     12      16.7970      0.00000
     13      16.7970      0.00000
     14      16.7970      0.00000
     15      20.8886      0.00000
     16      28.4678      0.00000
     17      28.4678      0.00000
     18      28.4678      0.00000
     19      29.5486      0.00000
     20      29.5486      0.00000
     21      30.9954      0.00000
     22      30.9954      0.00000
     23      30.9954      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      43.4138      0.00000
     31      43.8839      0.00000
     32      43.8841      0.00000

 k-point     2 :       0.0263    0.0000    0.0263
  band No.  band energies     occupation 
      1      -6.1871      2.00000
      2       5.5296      2.00000
      3       5.5646      2.00000
      4       5.5646      2.00000
      5       8.1423      0.00000
      6       8.2368      0.00000
      7       8.2368      0.00000
      8       8.8310      0.00000
      9      13.2274      0.00000
     10      13.3373      0.00000
     11      13.5455      0.00000
     12      16.8179      0.00000
     13      16.8179      0.00000
     14      16.8648      0.00000
     15      20.9755      0.00000
     16      28.2747      0.00000
     17      28.2747      0.00000
     18      28.4829      0.00000
     19      29.3940      0.00000
     20      29.4343      0.00000
     21      31.0748      0.00000
     22      31.1237      0.00000
     23      31.1237      0.00000
     24      34.6166      0.00000
     25      34.6166      0.00000
     26      34.6872      0.00000
     27      40.0216      0.00000
     28      40.0216      0.00000
     29      40.0228      0.00000
     30      43.4761      0.00000
     31      43.6733      0.00000
     32      43.8528      0.00000

 k-point     3 :       0.0526    0.0000    0.0526
  band No.  band energies     occupation 
      1      -6.1514      2.00000
      2       5.2978      2.00000
      3       5.4275      2.00000
      4       5.4275      2.00000
      5       8.0577      0.00000
      6       8.4179      0.00000
      7       8.4179      0.00000
      8       9.0537      0.00000
      9      12.9707      0.00000
     10      13.3770      0.00000
     11      13.7010      0.00000
     12      16.8803      0.00000
     13      16.8803      0.00000
     14      17.0417      0.00000
     15      21.2323      0.00000
     16      27.7972      0.00000
     17      27.7972      0.00000
     18      28.5289      0.00000
     19      28.9808      0.00000
     20      29.1470      0.00000
     21      31.2580      0.00000
     22      31.4067      0.00000
     23      31.4067      0.00000
     24      34.8911      0.00000
     25      34.8911      0.00000
     26      35.1218      0.00000
     27      39.7684      0.00000
     28      39.7684      0.00000
     29      39.7801      0.00000
     30      43.1066      0.00000
     31      43.6137      0.00000
     32      43.7621      0.00000

 k-point     4 :       0.0789    0.0000    0.0789
  band No.  band energies     occupation 
      1      -6.0919      2.00000
      2       4.9674      2.00000
      3       5.2327      2.00000
      4       5.2327      2.00000
      5       7.9279      0.00000
      6       8.6857      0.00000
      7       8.6857      0.00000
      8       9.3543      0.00000
      9      12.6287      0.00000
     10      13.4431      0.00000
     11      13.9486      0.00000
     12      16.9841      0.00000
     13      16.9841      0.00000
     14      17.2781      0.00000
     15      21.6461      0.00000
     16      27.1801      0.00000
     17      27.1801      0.00000
     18      28.4047      0.00000
     19      28.6068      0.00000
     20      28.7648      0.00000
     21      31.4668      0.00000
     22      31.7055      0.00000
     23      31.7055      0.00000
     24      35.3413      0.00000
     25      35.3413      0.00000
     26      35.7291      0.00000
     27      39.3648      0.00000
     28      39.3648      0.00000
     29      39.4055      0.00000
     30      42.3098      0.00000
     31      43.4985      0.00000
     32      43.6327      0.00000

 k-point     5 :       0.1053    0.0000    0.1053
  band No.  band energies     occupation 
      1      -6.0088      2.00000
      2       4.5780      2.00000
      3       5.0069      2.00000
      4       5.0069      2.00000
      5       7.7658      0.00000
      6       9.0133      0.00000
      7       9.0133      0.00000
      8       9.6597      0.00000
      9      12.2887      0.00000
     10      13.5356      0.00000
     11      14.2747      0.00000
     12      17.1287      0.00000
     13      17.1287      0.00000
     14      17.5389      0.00000
     15      22.1951      0.00000
     16      26.5027      0.00000
     17      26.5027      0.00000
     18      27.7406      0.00000
     19      28.3303      0.00000
     20      28.7191      0.00000
     21      31.6584      0.00000
     22      31.9628      0.00000
     23      31.9628      0.00000
     24      35.9426      0.00000
     25      35.9426      0.00000
     26      36.4273      0.00000
     27      38.8334      0.00000
     28      38.8334      0.00000
     29      38.9172      0.00000
     30      41.3800      0.00000
     31      42.8489      0.00000
     32      43.4439      0.00000

 k-point     6 :       0.1316    0.0000    0.1316
  band No.  band energies     occupation 
      1      -5.9021      2.00000
      2       4.1546      2.00000
      3       4.7685      2.00000
      4       4.7685      2.00000
      5       7.5840      0.00000
      6       9.3818      0.00000
      7       9.3818      0.00000
      8       9.8719      0.00000
      9      12.0596      0.00000
     10      13.6546      0.00000
     11      14.6655      0.00000
     12      17.3133      0.00000
     13      17.3133      0.00000
     14      17.8106      0.00000
     15      22.8521      0.00000
     16      25.8030      0.00000
     17      25.8030      0.00000
     18      27.0330      0.00000
     19      27.8647      0.00000
     20      28.8695      0.00000
     21      31.8107      0.00000
     22      32.1730      0.00000
     23      32.1730      0.00000
     24      36.6547      0.00000
     25      36.6547      0.00000
     26      37.1608      0.00000
     27      38.2025      0.00000
     28      38.2025      0.00000
     29      38.3244      0.00000
     30      40.3761      0.00000
     31      42.1519      0.00000
     32      43.2415      0.00000

 k-point     7 :       0.1579    0.0000    0.1579
  band No.  band energies     occupation 
      1      -5.7721      2.00000
      2       3.7114      2.00000
      3       4.5290      2.00000
      4       4.5290      2.00000
      5       7.3935      0.00000
      6       9.7789      0.00000
      7       9.7789      0.00000
      8       9.8769      0.00000
      9      12.0635      0.00000
     10      13.7998      0.00000
     11      15.1087      0.00000
     12      17.5359      0.00000
     13      17.5359      0.00000
     14      18.0932      0.00000
     15      23.5878      0.00000
     16      25.1016      0.00000
     17      25.1016      0.00000
     18      26.3069      0.00000
     19      27.3807      0.00000
     20      29.0642      0.00000
     21      31.9086      0.00000
     22      32.3454      0.00000
     23      32.3454      0.00000
     24      37.2892      0.00000
     25      37.2892      0.00000
     26      37.6385      0.00000
     27      37.6504      0.00000
     28      37.6504      0.00000
     29      37.8886      0.00000
     30      39.3324      0.00000
     31      41.5511      0.00000
     32      43.0247      0.00000

 k-point     8 :       0.1842    0.0000    0.1842
  band No.  band energies     occupation 
      1      -5.6189      2.00000
      2       3.2566      2.00000
      3       4.2958      2.00000
      4       4.2958      2.00000
      5       7.2029      0.00000
      6       9.6620      0.00000
      7      10.1970      0.00000
      8      10.1970      0.00000
      9      12.3186      0.00000
     10      13.9715      0.00000
     11      15.5930      0.00000
     12      17.7932      0.00000
     13      17.7932      0.00000
     14      18.3915      0.00000
     15      24.3727      0.00000
     16      24.4123      0.00000
     17      24.4123      0.00000
     18      25.5770      0.00000
     19      26.8879      0.00000
     20      29.3125      0.00000
     21      31.9380      0.00000
     22      32.4857      0.00000
     23      32.4857      0.00000
     24      36.6610      0.00000
     25      36.6610      0.00000
     26      36.8835      0.00000
     27      38.2698      0.00000
     28      38.3614      0.00000
     29      38.3614      0.00000
     30      38.5754      0.00000
     31      41.0720      0.00000
     32      42.8030      0.00000

 k-point     9 :       0.2105    0.0000    0.2105
  band No.  band energies     occupation 
      1      -5.4428      2.00000
      2       2.7950      2.00000
      3       4.0734      2.00000
      4       4.0734      2.00000
      5       7.0190      0.00000
      6       9.3244      0.00000
      7      10.6310      0.00000
      8      10.6310      0.00000
      9      12.7306      0.00000
     10      14.1694      0.00000
     11      16.1083      0.00000
     12      18.0791      0.00000
     13      18.0791      0.00000
     14      18.7115      0.00000
     15      23.7476      0.00000
     16      23.7476      0.00000
     17      24.8521      0.00000
     18      25.1764      0.00000
     19      26.3950      0.00000
     20      29.6289      0.00000
     21      31.8827      0.00000
     22      32.5871      0.00000
     23      32.5871      0.00000
     24      35.8719      0.00000
     25      35.8719      0.00000
     26      36.0957      0.00000
     27      37.2021      0.00000
     28      39.1885      0.00000
     29      39.2454      0.00000
     30      39.2454      0.00000
     31      40.7120      0.00000
     32      42.5891      0.00000

 k-point    10 :       0.2368    0.0000    0.2368
  band No.  band energies     occupation 
      1      -5.2442      2.00000
      2       2.3298      2.00000
      3       3.8649      2.00000
      4       3.8649      2.00000
      5       6.8470      0.00000
      6       8.9439      0.00000
      7      11.0773      0.00000
      8      11.0773      0.00000
      9      13.2213      0.00000
     10      14.3935      0.00000
     11      16.6440      0.00000
     12      18.3815      0.00000
     13      18.3815      0.00000
     14      19.0584      0.00000
     15      23.1232      0.00000
     16      23.1232      0.00000
     17      24.1377      0.00000
     18      25.9109      0.00000
     19      25.9661      0.00000
     20      30.0332      0.00000
     21      31.7221      0.00000
     22      32.6153      0.00000
     23      32.6153      0.00000
     24      35.1112      0.00000
     25      35.1112      0.00000
     26      35.3181      0.00000
     27      36.1396      0.00000
     28      39.7011      0.00000
     29      40.1465      0.00000
     30      40.1465      0.00000
     31      40.4596      0.00000
     32      42.3762      0.00000

 k-point    11 :       0.2632    0.0000    0.2632
  band No.  band energies     occupation 
      1      -5.0234      2.00000
      2       1.8632      2.00000
      3       3.6725      2.00000
      4       3.6725      2.00000
      5       6.6909      0.00000
      6       8.5602      0.00000
      7      11.5335      0.00000
      8      11.5335      0.00000
      9      13.7508      0.00000
     10      14.6438      0.00000
     11      17.1881      0.00000
     12      18.6767      0.00000
     13      18.6767      0.00000
     14      19.4369      0.00000
     15      22.5654      0.00000
     16      22.5654      0.00000
     17      23.4376      0.00000
     18      25.4468      0.00000
     19      26.7070      0.00000
     20      30.5475      0.00000
     21      31.4327      0.00000
     22      32.4779      0.00000
     23      32.4779      0.00000
     24      34.4928      0.00000
     25      34.4928      0.00000
     26      34.5949      0.00000
     27      35.0919      0.00000
     28      40.0995      0.00000
     29      40.3026      0.00000
     30      41.0123      0.00000
     31      41.0129      0.00000
     32      42.2703      0.00000

 k-point    12 :       0.2895    0.0000    0.2895
  band No.  band energies     occupation 
      1      -4.7808      2.00000
      2       1.3969      2.00000
      3       3.4977      2.00000
      4       3.4977      2.00000
      5       6.5537      0.00000
      6       8.1921      0.00000
      7      11.9980      0.00000
      8      11.9980      0.00000
      9      14.2994      0.00000
     10      14.9202      0.00000
     11      17.7248      0.00000
     12      18.9170      0.00000
     13      18.9170      0.00000
     14      19.8504      0.00000
     15      22.1230      0.00000
     16      22.1230      0.00000
     17      22.7546      0.00000
     18      25.0171      0.00000
     19      27.3703      0.00000
     20      30.9966      0.00000
     21      31.1828      0.00000
     22      32.0469      0.00000
     23      32.0469      0.00000
     24      33.9615      0.00000
     25      34.0751      0.00000
     26      34.1576      0.00000
     27      34.1576      0.00000
     28      40.2295      0.00000
     29      40.3880      0.00000
     30      41.4645      0.00000
     31      41.4678      0.00000
     32      41.9794      0.00000

 k-point    13 :       0.3158    0.0000    0.3158
  band No.  band energies     occupation 
      1      -4.5168      2.00000
      2       0.9326      2.00000
      3       3.3416      2.00000
      4       3.3416      2.00000
      5       6.4379      0.00000
      6       7.8490      0.00000
      7      12.4695      0.00000
      8      12.4695      0.00000
      9      14.8555      0.00000
     10      15.2227      0.00000
     11      18.2316      0.00000
     12      19.0199      0.00000
     13      19.0199      0.00000
     14      20.3015      0.00000
     15      21.8788      0.00000
     16      21.8788      0.00000
     17      22.0904      0.00000
     18      24.6427      0.00000
     19      27.9435      0.00000
     20      30.4196      0.00000
     21      31.3505      0.00000
     22      31.3505      0.00000
     23      31.8732      0.00000
     24      33.1654      0.00000
     25      33.4283      0.00000
     26      34.0862      0.00000
     27      34.0862      0.00000
     28      40.2283      0.00000
     29      40.5843      0.00000
     30      41.1507      0.00000
     31      41.1509      0.00000
     32      41.8069      0.00000

 k-point    14 :       0.3421    0.0000    0.3421
  band No.  band energies     occupation 
      1      -4.2322      2.00000
      2       0.4717      2.00000
      3       3.2050      2.00000
      4       3.2050      2.00000
      5       6.3456      0.00000
      6       7.5361      0.00000
      7      12.9473      0.00000
      8      12.9473      0.00000
      9      15.4112      0.00000
     10      15.5510      0.00000
     11      18.6758      0.00000
     12      18.9082      0.00000
     13      18.9082      0.00000
     14      20.7916      0.00000
     15      21.4465      0.00000
     16      21.9099      0.00000
     17      21.9099      0.00000
     18      24.3534      0.00000
     19      28.4331      0.00000
     20      29.7360      0.00000
     21      30.5257      0.00000
     22      30.5257      0.00000
     23      31.8082      0.00000
     24      32.9769      0.00000
     25      33.1652      0.00000
     26      34.1467      0.00000
     27      34.1467      0.00000
     28      40.2860      0.00000
     29      40.7130      0.00000
     30      40.7528      0.00000
     31      40.7528      0.00000
     32      41.6376      0.00000

 k-point    15 :       0.3684    0.0000    0.3684
  band No.  band energies     occupation 
      1      -3.9274      2.00000
      2       0.0160      2.00000
      3       3.0885      2.00000
      4       3.0885      2.00000
      5       6.2784      0.00000
      6       7.2559      0.00000
      7      13.4303      0.00000
      8      13.4303      0.00000
      9      15.9051      0.00000
     10      15.9607      0.00000
     11      18.5978      0.00000
     12      18.5978      0.00000
     13      19.0142      0.00000
     14      20.8241      0.00000
     15      21.3210      0.00000
     16      22.2000      0.00000
     17      22.2000      0.00000
     18      24.1876      0.00000
     19      28.8499      0.00000
     20      28.9925      0.00000
     21      29.6545      0.00000
     22      29.6545      0.00000
     23      30.9617      0.00000
     24      32.5774      0.00000
     25      34.0880      0.00000
     26      34.2592      0.00000
     27      34.2592      0.00000
     28      40.3816      0.00000
     29      40.3816      0.00000
     30      40.3856      0.00000
     31      40.7966      0.00000
     32      41.4946      0.00000

 k-point    16 :       0.3947    0.0000    0.3947
  band No.  band energies     occupation 
      1      -3.6033      2.00000
      2      -0.4331      2.00000
      3       2.9927      2.00000
      4       2.9927      2.00000
      5       6.2379      0.00000
      6       7.0098      0.00000
      7      13.9172      0.00000
      8      13.9172      0.00000
      9      16.2850      0.00000
     10      16.4988      0.00000
     11      18.1699      0.00000
     12      18.1699      0.00000
     13      19.2014      0.00000
     14      20.2239      0.00000
     15      21.8880      0.00000
     16      22.6675      0.00000
     17      22.6675      0.00000
     18      24.1803      0.00000
     19      28.2341      0.00000
     20      28.7734      0.00000
     21      28.7734      0.00000
     22      29.1584      0.00000
     23      30.1375      0.00000
     24      32.2057      0.00000
     25      34.3868      0.00000
     26      34.3868      0.00000
     27      35.1631      0.00000
     28      40.0554      0.00000
     29      40.0554      0.00000
     30      40.5021      0.00000
     31      40.8533      0.00000
     32      41.3688      0.00000

 k-point    17 :       0.4211    0.0000    0.4211
  band No.  band energies     occupation 
      1      -3.2606      2.00000
      2      -0.8739      2.00000
      3       2.9178      2.00000
      4       2.9178      2.00000
      5       6.2253      0.00000
      6       6.7982      0.00000
      7      14.4048      0.00000
      8      14.4048      0.00000
      9      16.6903      0.00000
     10      17.0204      0.00000
     11      17.6907      0.00000
     12      17.6907      0.00000
     13      19.2131      0.00000
     14      19.6466      0.00000
     15      22.4879      0.00000
     16      23.2470      0.00000
     17      23.2470      0.00000
     18      24.3309      0.00000
     19      27.5091      0.00000
     20      27.9005      0.00000
     21      27.9005      0.00000
     22      28.9225      0.00000
     23      29.8615      0.00000
     24      31.8477      0.00000
     25      34.5084      0.00000
     26      34.5084      0.00000
     27      36.2973      0.00000
     28      39.7851      0.00000
     29      39.7851      0.00000
     30      40.5918      0.00000
     31      40.8966      0.00000
     32      41.2604      0.00000

 k-point    18 :       0.4474    0.0000    0.4474
  band No.  band energies     occupation 
      1      -2.9002      2.00000
      2      -1.3048      2.00000
      3       2.8642      2.00000
      4       2.8642      2.00000
      5       6.2419      0.00000
      6       6.6208      0.00000
      7      14.8841      0.00000
      8      14.8841      0.00000
      9      17.1210      0.00000
     10      17.2025      0.00000
     11      17.2025      0.00000
     12      17.5198      0.00000
     13      19.0615      0.00000
     14      19.0929      0.00000
     15      23.1106      0.00000
     16      23.9008      0.00000
     17      23.9008      0.00000
     18      24.5547      0.00000
     19      26.9045      0.00000
     20      27.0479      0.00000
     21      27.0479      0.00000
     22      28.1829      0.00000
     23      30.1278      0.00000
     24      31.4961      0.00000
     25      34.6084      0.00000
     26      34.6084      0.00000
     27      37.4496      0.00000
     28      39.5812      0.00000
     29      39.5812      0.00000
     30      40.5647      0.00000
     31      40.9361      0.00000
     32      41.1685      0.00000

 k-point    19 :       0.4737    0.0000    0.4737
  band No.  band energies     occupation 
      1      -2.5233      2.00000
      2      -1.7243      2.00000
      3       2.8319      2.00000
      4       2.8319      2.00000
      5       6.2887      0.00000
      6       6.4773      0.00000
      7      15.3210      0.00000
      8      15.3210      0.00000
      9      16.7555      0.00000
     10      16.7555      0.00000
     11      17.5769      0.00000
     12      17.9891      0.00000
     13      18.5631      0.00000
     14      18.7833      0.00000
     15      23.7326      0.00000
     16      24.6020      0.00000
     17      24.6020      0.00000
     18      24.6151      0.00000
     19      26.2308      0.00000
     20      26.2308      0.00000
     21      26.6293      0.00000
     22      27.4552      0.00000
     23      30.4596      0.00000
     24      31.1478      0.00000
     25      34.6744      0.00000
     26      34.6744      0.00000
     27      38.5688      0.00000
     28      39.4538      0.00000
     29      39.4538      0.00000
     30      40.2597      0.00000
     31      40.9789      0.00000
     32      41.0921      0.00000

 k-point    20 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.1309      2.00000
      2      -2.1309      2.00000
      3       2.8212      2.00000
      4       2.8212      2.00000
      5       6.3669      0.00000
      6       6.3669      0.00000
      7      15.5506      0.00000
      8      15.5506      0.00000
      9      16.5217      0.00000
     10      16.5217      0.00000
     11      18.0577      0.00000
     12      18.0577      0.00000
     13      18.4164      0.00000
     14      18.4164      0.00000
     15      24.2906      0.00000
     16      24.2906      0.00000
     17      25.1707      0.00000
     18      25.1707      0.00000
     19      25.6240      0.00000
     20      25.6240      0.00000
     21      26.8724      0.00000
     22      26.8724      0.00000
     23      30.8020      0.00000
     24      30.8020      0.00000
     25      34.6975      0.00000
     26      34.6975      0.00000
     27      39.4103      0.00000
     28      39.4103      0.00000
     29      39.5599      0.00000
     30      39.5599      0.00000
     31      41.0297      0.00000
     32      41.0297      0.00000

 k-point    21 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -2.1309      2.00000
      2      -2.1309      2.00000
      3       2.8212      2.00000
      4       2.8212      2.00000
      5       6.3669      0.00000
      6       6.3669      0.00000
      7      15.5506      0.00000
      8      15.5506      0.00000
      9      16.5217      0.00000
     10      16.5217      0.00000
     11      18.0577      0.00000
     12      18.0577      0.00000
     13      18.4164      0.00000
     14      18.4164      0.00000
     15      24.2906      0.00000
     16      24.2906      0.00000
     17      25.1707      0.00000
     18      25.1707      0.00000
     19      25.6240      0.00000
     20      25.6240      0.00000
     21      26.8724      0.00000
     22      26.8724      0.00000
     23      30.8020      0.00000
     24      30.8020      0.00000
     25      34.6975      0.00000
     26      34.6975      0.00000
     27      39.4103      0.00000
     28      39.4103      0.00000
     29      39.5599      0.00000
     30      39.5599      0.00000
     31      41.0297      0.00000
     32      41.0297      0.00000

 k-point    22 :       0.5000    0.0263    0.5000
  band No.  band energies     occupation 
      1      -2.3267      2.00000
      2      -1.9277      2.00000
      3       2.7840      2.00000
      4       2.8286      2.00000
      5       6.3497      0.00000
      6       6.4575      0.00000
      7      15.4205      0.00000
      8      15.4447      0.00000
      9      16.4926      0.00000
     10      16.5153      0.00000
     11      17.8823      0.00000
     12      18.2774      0.00000
     13      18.3796      0.00000
     14      18.6853      0.00000
     15      23.9101      0.00000
     16      24.4268      0.00000
     17      24.9695      0.00000
     18      24.9951      0.00000
     19      25.8694      0.00000
     20      25.9007      0.00000
     21      26.7577      0.00000
     22      27.1916      0.00000
     23      30.5624      0.00000
     24      30.9184      0.00000
     25      34.6916      0.00000
     26      34.7919      0.00000
     27      38.8171      0.00000
     28      39.4105      0.00000
     29      39.4243      0.00000
     30      40.1972      0.00000
     31      40.8142      0.00000
     32      41.0174      0.00000

 k-point    23 :       0.5000    0.0526    0.5000
  band No.  band energies     occupation 
      1      -2.5133      2.00000
      2      -1.7200      2.00000
      3       2.6817      2.00000
      4       2.8510      2.00000
      5       6.3713      0.00000
      6       6.6477      0.00000
      7      15.0890      0.00000
      8      15.1515      0.00000
      9      16.4305      0.00000
     10      16.4894      0.00000
     11      17.8165      0.00000
     12      18.2278      0.00000
     13      18.8318      0.00000
     14      19.0727      0.00000
     15      23.3063      0.00000
     16      24.4274      0.00000
     17      24.6815      0.00000
     18      24.8642      0.00000
     19      26.1261      0.00000
     20      26.2912      0.00000
     21      26.9557      0.00000
     22      27.6798      0.00000
     23      30.1938      0.00000
     24      30.9586      0.00000
     25      34.6744      0.00000
     26      35.0320      0.00000
     27      38.1534      0.00000
     28      39.1662      0.00000
     29      39.4590      0.00000
     30      40.2942      0.00000
     31      40.8178      0.00000
     32      40.9722      0.00000

 k-point    24 :       0.5000    0.0789    0.5000
  band No.  band energies     occupation 
      1      -2.6892      2.00000
      2      -1.5115      2.00000
      3       2.5366      2.00000
      4       2.8880      2.00000
      5       6.4173      0.00000
      6       6.9316      0.00000
      7      14.6506      0.00000
      8      14.7309      0.00000
      9      16.3618      0.00000
     10      16.4428      0.00000
     11      17.8080      0.00000
     12      18.2231      0.00000
     13      19.3704      0.00000
     14      19.5311      0.00000
     15      22.6156      0.00000
     16      24.3574      0.00000
     17      24.4312      0.00000
     18      24.8251      0.00000
     19      26.1734      0.00000
     20      26.7670      0.00000
     21      27.3647      0.00000
     22      28.2874      0.00000
     23      29.7431      0.00000
     24      30.9752      0.00000
     25      34.6473      0.00000
     26      35.3086      0.00000
     27      37.5711      0.00000
     28      38.8272      0.00000
     29      39.4029      0.00000
     30      39.7346      0.00000
     31      40.9061      0.00000
     32      41.3468      0.00000

 k-point    25 :       0.5000    0.1053    0.5000
  band No.  band energies     occupation 
      1      -2.8536      2.00000
      2      -1.3081      2.00000
      3       2.3747      2.00000
      4       2.9395      2.00000
      5       6.4838      0.00000
      6       7.2912      0.00000
      7      14.1651      0.00000
      8      14.2388      0.00000
      9      16.2902      0.00000
     10      16.3830      0.00000
     11      17.8207      0.00000
     12      18.2375      0.00000
     13      19.9595      0.00000
     14      20.0133      0.00000
     15      21.9135      0.00000
     16      24.2394      0.00000
     17      24.2672      0.00000
     18      24.8327      0.00000
     19      26.1803      0.00000
     20      27.2802      0.00000
     21      27.8078      0.00000
     22      28.8440      0.00000
     23      29.3392      0.00000
     24      31.0351      0.00000
     25      34.6124      0.00000
     26      35.4445      0.00000
     27      37.1961      0.00000
     28      38.4421      0.00000
     29      38.7802      0.00000
     30      39.6910      0.00000
     31      40.8345      0.00000
     32      41.7624      0.00000

 k-point    26 :       0.5000    0.1316    0.5000
  band No.  band energies     occupation 
      1      -3.0058      2.00000
      2      -1.1175      2.00000
      3       2.2207      2.00000
      4       3.0051      2.00000
      5       6.5694      0.00000
      6       7.7096      0.00000
      7      13.6628      0.00000
      8      13.7103      0.00000
      9      16.2129      0.00000
     10      16.3176      0.00000
     11      17.8332      0.00000
     12      18.2566      0.00000
     13      20.4527      0.00000
     14      20.5756      0.00000
     15      21.2648      0.00000
     16      24.1175      0.00000
     17      24.1966      0.00000
     18      24.8635      0.00000
     19      26.1531      0.00000
     20      27.8243      0.00000
     21      28.1686      0.00000
     22      28.8065      0.00000
     23      29.5109      0.00000
     24      31.2628      0.00000
     25      34.5724      0.00000
     26      35.2562      0.00000
     27      37.1682      0.00000
     28      38.0141      0.00000
     29      38.0430      0.00000
     30      39.7618      0.00000
     31      40.7813      0.00000
     32      42.0649      0.00000

 k-point    27 :       0.5000    0.1579    0.5000
  band No.  band energies     occupation 
      1      -3.1456      2.00000
      2      -0.9505      2.00000
      3       2.0971      2.00000
      4       3.0843      2.00000
      5       6.6730      0.00000
      6       8.1741      0.00000
      7      13.1594      0.00000
      8      13.1649      0.00000
      9      16.1274      0.00000
     10      16.2526      0.00000
     11      17.8329      0.00000
     12      18.2708      0.00000
     13      20.3776      0.00000
     14      21.1323      0.00000
     15      21.2009      0.00000
     16      24.0766      0.00000
     17      24.1709      0.00000
     18      24.9065      0.00000
     19      26.0388      0.00000
     20      28.1188      0.00000
     21      28.3951      0.00000
     22      29.0047      0.00000
     23      29.6942      0.00000
     24      31.7770      0.00000
     25      34.5303      0.00000
     26      34.8276      0.00000
     27      37.2341      0.00000
     28      37.3540      0.00000
     29      37.6558      0.00000
     30      39.8068      0.00000
     31      40.7814      0.00000
     32      41.7728      0.00000

 k-point    28 :       0.5000    0.1842    0.5000
  band No.  band energies     occupation 
      1      -3.2727      2.00000
      2      -0.8195      2.00000
      3       2.0243      2.00000
      4       3.1763      2.00000
      5       6.7936      0.00000
      6       8.6756      0.00000
      7      12.6140      0.00000
      8      12.6636      0.00000
      9      16.0306      0.00000
     10      16.1920      0.00000
     11      17.8127      0.00000
     12      18.2728      0.00000
     13      19.7935      0.00000
     14      21.5016      0.00000
     15      21.8174      0.00000
     16      24.1296      0.00000
     17      24.2017      0.00000
     18      24.9496      0.00000
     19      25.7857      0.00000
     20      27.9793      0.00000
     21      28.9883      0.00000
     22      29.4144      0.00000
     23      29.7282      0.00000
     24      32.5058      0.00000
     25      34.3286      0.00000
     26      34.4893      0.00000
     27      36.4594      0.00000
     28      37.2449      0.00000
     29      37.5799      0.00000
     30      39.7919      0.00000
     31      40.8633      0.00000
     32      41.2531      0.00000

 k-point    29 :       0.5000    0.2105    0.5000
  band No.  band energies     occupation 
      1      -3.3871      2.00000
      2      -0.7359      2.00000
      3       2.0189      2.00000
      4       3.2802      2.00000
      5       6.9295      0.00000
      6       9.2072      0.00000
      7      12.0651      0.00000
      8      12.1813      0.00000
      9      15.9177      0.00000
     10      16.1384      0.00000
     11      17.7697      0.00000
     12      18.2548      0.00000
     13      19.2093      0.00000
     14      21.8600      0.00000
     15      22.4029      0.00000
     16      24.2607      0.00000
     17      24.2933      0.00000
     18      24.9589      0.00000
     19      25.4648      0.00000
     20      27.9982      0.00000
     21      29.4204      0.00000
     22      29.5989      0.00000
     23      30.1002      0.00000
     24      33.3060      0.00000
     25      33.8528      0.00000
     26      34.4524      0.00000
     27      35.7005      0.00000
     28      36.8930      0.00000
     29      37.6354      0.00000
     30      39.7186      0.00000
     31      40.8866      0.00000
     32      41.0228      0.00000

 k-point    30 :       0.5000    0.2368    0.5000
  band No.  band energies     occupation 
      1      -3.4890      2.00000
      2      -0.7049      2.00000
      3       2.0895      2.00000
      4       3.3947      2.00000
      5       7.0786      0.00000
      6       9.7629      0.00000
      7      11.5248      0.00000
      8      11.7165      0.00000
      9      15.7811      0.00000
     10      16.0938      0.00000
     11      17.7042      0.00000
     12      18.1992      0.00000
     13      18.6941      0.00000
     14      22.1535      0.00000
     15      22.9321      0.00000
     16      24.1623      0.00000
     17      24.5852      0.00000
     18      24.9363      0.00000
     19      25.3243      0.00000
     20      28.1539      0.00000
     21      29.2108      0.00000
     22      30.2199      0.00000
     23      30.6378      0.00000
     24      33.3287      0.00000
     25      34.2072      0.00000
     26      34.4164      0.00000
     27      34.9731      0.00000
     28      36.5655      0.00000
     29      37.5005      0.00000
     30      39.6085      0.00000
     31      40.7100      0.00000
     32      41.2320      0.00000

 k-point    31 :       0.5000    0.2632    0.5000
  band No.  band energies     occupation 
      1      -3.5786      2.00000
      2      -0.7223      2.00000
      3       2.2336      2.00000
      4       3.5184      2.00000
      5       7.2375      0.00000
      6      10.3295      0.00000
      7      11.0073      0.00000
      8      11.2728      0.00000
      9      15.6114      0.00000
     10      16.0593      0.00000
     11      17.6191      0.00000
     12      18.0206      0.00000
     13      18.3531      0.00000
     14      22.3553      0.00000
     15      23.3929      0.00000
     16      23.7503      0.00000
     17      25.0070      0.00000
     18      25.1087      0.00000
     19      25.3598      0.00000
     20      28.4016      0.00000
     21      28.9492      0.00000
     22      30.8407      0.00000
     23      31.1749      0.00000
     24      32.9357      0.00000
     25      34.1733      0.00000
     26      34.5001      0.00000
     27      34.9909      0.00000
     28      36.2838      0.00000
     29      37.2070      0.00000
     30      39.4801      0.00000
     31      40.6817      0.00000
     32      41.4268      0.00000

 k-point    32 :       0.5000    0.2895    0.5000
  band No.  band energies     occupation 
      1      -3.6563      2.00000
      2      -0.7760      2.00000
      3       2.4402      2.00000
      4       3.6490      2.00000
      5       7.4010      0.00000
      6      10.4415      0.00000
      7      10.8536      0.00000
      8      10.9802      0.00000
      9      15.4002      0.00000
     10      16.0355      0.00000
     11      17.5189      0.00000
     12      17.6993      0.00000
     13      18.2227      0.00000
     14      22.3511      0.00000
     15      23.3526      0.00000
     16      23.8014      0.00000
     17      25.4004      0.00000
     18      25.4516      0.00000
     19      25.5287      0.00000
     20      28.6219      0.00000
     21      28.7523      0.00000
     22      31.4429      0.00000
     23      31.6214      0.00000
     24      32.6679      0.00000
     25      33.5281      0.00000
     26      34.4997      0.00000
     27      35.5565      0.00000
     28      36.1099      0.00000
     29      36.9171      0.00000
     30      39.3427      0.00000
     31      40.7075      0.00000
     32      41.0515      0.00000

 k-point    33 :       0.5000    0.3158    0.5000
  band No.  band energies     occupation 
      1      -3.7227      2.00000
      2      -0.8519      2.00000
      3       2.6947      2.00000
      4       3.7839      2.00000
      5       7.5597      0.00000
      6       9.9748      0.00000
      7      10.4625      0.00000
      8      11.5718      0.00000
      9      15.1480      0.00000
     10      16.0227      0.00000
     11      17.4088      0.00000
     12      17.4107      0.00000
     13      18.1370      0.00000
     14      21.9455      0.00000
     15      23.2923      0.00000
     16      24.1881      0.00000
     17      25.5318      0.00000
     18      25.7531      0.00000
     19      26.1012      0.00000
     20      28.3400      0.00000
     21      29.0938      0.00000
     22      31.7460      0.00000
     23      31.9939      0.00000
     24      32.7427      0.00000
     25      32.8969      0.00000
     26      34.5947      0.00000
     27      35.6045      0.00000
     28      35.9406      0.00000
     29      37.0673      0.00000
     30      39.1953      0.00000
     31      40.2792      0.00000
     32      40.6740      0.00000

 k-point    34 :       0.5000    0.3421    0.5000
  band No.  band energies     occupation 
      1      -3.7783      2.00000
      2      -0.9373      2.00000
      3       2.9828      2.00000
      4       3.9196      2.00000
      5       7.6961      0.00000
      6       9.5363      0.00000
      7      10.1038      0.00000
      8      12.1834      0.00000
      9      14.8716      0.00000
     10      16.0206      0.00000
     11      17.1952      0.00000
     12      17.2942      0.00000
     13      18.0527      0.00000
     14      21.3117      0.00000
     15      23.4435      0.00000
     16      24.5760      0.00000
     17      25.6228      0.00000
     18      26.0886      0.00000
     19      26.6745      0.00000
     20      28.0355      0.00000
     21      29.4963      0.00000
     22      31.5839      0.00000
     23      32.2870      0.00000
     24      32.4846      0.00000
     25      33.0809      0.00000
     26      34.7972      0.00000
     27      35.4914      0.00000
     28      35.5669      0.00000
     29      37.5463      0.00000
     30      39.0019      0.00000
     31      39.5445      0.00000
     32      40.5004      0.00000

 k-point    35 :       0.5000    0.3684    0.5000
  band No.  band energies     occupation 
      1      -3.8237      2.00000
      2      -1.0223      2.00000
      3       3.2911      2.00000
      4       4.0516      2.00000
      5       7.7743      0.00000
      6       9.1750      0.00000
      7       9.7824      0.00000
      8      12.7794      0.00000
      9      14.6117      0.00000
     10      16.0281      0.00000
     11      17.0453      0.00000
     12      17.1806      0.00000
     13      17.9627      0.00000
     14      20.6208      0.00000
     15      23.6597      0.00000
     16      24.9765      0.00000
     17      25.6940      0.00000
     18      26.3968      0.00000
     19      27.1951      0.00000
     20      27.7474      0.00000
     21      29.9265      0.00000
     22      31.3853      0.00000
     23      31.8247      0.00000
     24      32.7755      0.00000
     25      33.3521      0.00000
     26      35.0732      0.00000
     27      35.1407      0.00000
     28      35.5849      0.00000
     29      37.9687      0.00000
     30      38.5464      0.00000
     31      39.1009      0.00000
     32      40.2206      0.00000

 k-point    36 :       0.5000    0.3947    0.5000
  band No.  band energies     occupation 
      1      -3.8597      2.00000
      2      -1.0997      2.00000
      3       3.6054      2.00000
      4       4.1742      2.00000
      5       7.7368      0.00000
      6       8.9503      0.00000
      7       9.5043      0.00000
      8      13.2823      0.00000
      9      14.4663      0.00000
     10      16.0438      0.00000
     11      16.9453      0.00000
     12      17.0734      0.00000
     13      17.8601      0.00000
     14      19.9304      0.00000
     15      23.9032      0.00000
     16      25.3929      0.00000
     17      25.7257      0.00000
     18      26.6580      0.00000
     19      27.4992      0.00000
     20      27.5932      0.00000
     21      30.3709      0.00000
     22      31.2262      0.00000
     23      31.4858      0.00000
     24      32.9333      0.00000
     25      33.4127      0.00000
     26      34.6458      0.00000
     27      35.6167      0.00000
     28      35.8533      0.00000
     29      37.8868      0.00000
     30      38.2532      0.00000
     31      38.9121      0.00000
     32      39.9056      0.00000

 k-point    37 :       0.5000    0.4211    0.5000
  band No.  band energies     occupation 
      1      -3.8869      2.00000
      2      -1.1644      2.00000
      3       3.9084      2.00000
      4       4.2810      2.00000
      5       7.5652      0.00000
      6       8.8840      0.00000
      7       9.2764      0.00000
      8      13.4929      0.00000
      9      14.6537      0.00000
     10      16.0646      0.00000
     11      16.8810      0.00000
     12      16.9784      0.00000
     13      17.7248      0.00000
     14      19.2837      0.00000
     15      24.1602      0.00000
     16      25.6950      0.00000
     17      25.8236      0.00000
     18      26.8578      0.00000
     19      27.3163      0.00000
     20      27.7867      0.00000
     21      30.8097      0.00000
     22      31.1284      0.00000
     23      31.3537      0.00000
     24      32.9638      0.00000
     25      33.2822      0.00000
     26      34.2677      0.00000
     27      36.1669      0.00000
     28      36.3010      0.00000
     29      37.2767      0.00000
     30      38.4008      0.00000
     31      38.7514      0.00000
     32      39.5982      0.00000

 k-point    38 :       0.5000    0.4474    0.5000
  band No.  band energies     occupation 
      1      -3.9058      2.00000
      2      -1.2129      2.00000
      3       4.1744      2.00000
      4       4.3646      2.00000
      5       7.3381      0.00000
      6       8.9079      0.00000
      7       9.1061      0.00000
      8      13.4397      0.00000
      9      15.1576      0.00000
     10      16.0864      0.00000
     11      16.8419      0.00000
     12      16.9022      0.00000
     13      17.5016      0.00000
     14      18.7557      0.00000
     15      24.4168      0.00000
     16      25.5924      0.00000
     17      26.2628      0.00000
     18      26.9875      0.00000
     19      27.2145      0.00000
     20      27.7359      0.00000
     21      31.0515      0.00000
     22      31.2593      0.00000
     23      31.4414      0.00000
     24      32.8955      0.00000
     25      33.0525      0.00000
     26      33.9580      0.00000
     27      36.5912      0.00000
     28      36.8274      0.00000
     29      36.9288      0.00000
     30      38.4199      0.00000
     31      38.5656      0.00000
     32      39.3268      0.00000

 k-point    39 :       0.5000    0.4737    0.5000
  band No.  band energies     occupation 
      1      -3.9169      2.00000
      2      -1.2429      2.00000
      3       4.3655      2.00000
      4       4.4181      2.00000
      5       7.1529      0.00000
      6       8.9476      0.00000
      7       9.0004      0.00000
      8      13.3524      0.00000
      9      15.7368      0.00000
     10      16.1034      0.00000
     11      16.8206      0.00000
     12      16.8520      0.00000
     13      17.1287      0.00000
     14      18.4451      0.00000
     15      24.6444      0.00000
     16      25.4473      0.00000
     17      26.6990      0.00000
     18      27.0479      0.00000
     19      27.1830      0.00000
     20      27.4896      0.00000
     21      31.0490      0.00000
     22      31.6035      0.00000
     23      31.6465      0.00000
     24      32.7668      0.00000
     25      32.8108      0.00000
     26      33.7445      0.00000
     27      36.3773      0.00000
     28      37.3371      0.00000
     29      37.3405      0.00000
     30      38.2982      0.00000
     31      38.3295      0.00000
     32      39.1356      0.00000

 k-point    40 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -3.9206      2.00000
      2      -1.2531      2.00000
      3       4.4366      2.00000
      4       4.4366      2.00000
      5       7.0813      0.00000
      6       8.9646      0.00000
      7       8.9646      0.00000
      8      13.3172      0.00000
      9      16.1099      0.00000
     10      16.1099      0.00000
     11      16.7957      0.00000
     12      16.8343      0.00000
     13      16.8343      0.00000
     14      18.3540      0.00000
     15      24.7541      0.00000
     16      25.3625      0.00000
     17      27.0619      0.00000
     18      27.0619      0.00000
     19      27.1814      0.00000
     20      27.1814      0.00000
     21      31.0498      0.00000
     22      31.7654      0.00000
     23      31.7654      0.00000
     24      32.6866      0.00000
     25      32.6866      0.00000
     26      33.6665      0.00000
     27      36.2681      0.00000
     28      37.6315      0.00000
     29      37.6315      0.00000
     30      38.1414      0.00000
     31      38.1414      0.00000
     32      39.0697      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
  2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.667   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.667   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.667   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.714   0.997   0.000   1.711
    2        0.714   0.997   0.000   1.711
--------------------------------------------------
tot          1.427   1.994   0.000   3.421
 
    CHARGE:  cpu time      0.1000: real time      0.1000
    FORLOC:  cpu time      0.0019: real time      0.0019
    FORNL :  cpu time      0.3768: real time      0.3763
    STRESS:  cpu time      0.6316: real time      0.6313
    FORCOR:  cpu time      0.0063: real time      0.0063
    FORHAR:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0012: real time      0.0012

  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     5.63444     6.03920     5.63444     0.19316     0.19316     0.56277
  E(xc)     -25.51616   -24.90171   -25.51616     0.04790     0.04790     0.10241
  Local     -34.80370   -23.39220   -34.80369     0.49742     0.49742     1.04609
  n-local    80.41657    72.07211    80.41657    -0.54403    -0.54403    -1.29605
  augment   -11.79008   -10.62215   -11.79008     0.09139     0.09139     0.25324
  Kinetic    62.53576    54.00895    62.53576    -0.89211    -0.89211    -2.66298
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.12407     0.85143     4.12407    -0.60628    -0.60627    -1.99452
  in kB     161.58096    33.35902   161.58097   -23.75388   -23.75377   -78.14521
  external pressure =      118.84 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
 -----------------------------------------------------------------------------------------------
   0.380E+00 0.157E+01 0.380E+00   -.863E-15 0.716E-15 -.109E-14   -.367E+00 -.142E+01 -.367E+00   -.267E-01 -.128E+00 -.267E-01
   -.380E+00 -.157E+01 -.380E+00   0.109E-14 -.685E-15 0.440E-15   0.367E+00 0.142E+01 0.367E+00   0.267E-01 0.128E+00 0.267E-01
 -----------------------------------------------------------------------------------------------
   -.252E-05 0.271E-05 -.410E-07   0.230E-15 0.309E-16 -.651E-15   0.122E-05 -.267E-05 -.102E-05   0.872E-07 0.132E-06 0.818E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.013827      0.019452     -0.013827
      1.36723      1.36723      1.36723         0.013827     -0.019452      0.013827
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -8.62805260 eV

  energy  without entropy=       -8.62805260  energy(sigma->0) =       -8.62805260
 


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


    POTLOK:  cpu time      0.0691: real time      0.0690


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


     LOOP+:  cpu time     10.8299: real time     10.8223
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.714   0.997   0.000   1.711
    2        0.714   0.997   0.000   1.711
--------------------------------------------------
tot          1.427   1.994   0.000   3.421
 

 total amount of memory used by VASP MPI-rank0    78299. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       3221. kBytes
   fftplans                                :       7596. kBytes
   grid                                    :      11692. kBytes
   one-center                              :          6. kBytes
   wavefun                                 :      25784. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       15.872
                            User time (sec):       14.747
                          System time (sec):        1.125
                         Elapsed time (sec):       16.018
  
                   Maximum memory used (kb):     1559992.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       337540
                          Major page faults:            0
                 Voluntary context switches:         1452
