 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.27  21:31:55
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = ZnS finite displacement
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   NELM = 100
   ALGO = Normal
   ISMEAR = 0
   SIGMA = 0.05
   IBRION = -1
   NSW = 0
   ISYM = 0
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.

 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE S 06Sep2000                   
   SHA256 =  0fc7481fb0695f01bdc6462160264c5c84044ae9ec85a907d398b887a2bc3132 S/POTCAR              
   COPYR  = (c) Copyright 06Sep2000 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 =S : s2p4                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   276.8230 eV,   20.3459 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE S 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  335.092                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.942    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.954    radius for radial grids                                                     
   RDEPT  =    1.744    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2405.8406   2.0000                                                             
     2  0  0.50      -211.7007   2.0000                                                             
     2  1  1.50      -156.4958   6.0000                                                             
     3  0  0.50       -17.2562   2.0000                                                             
     3  1  0.50        -7.0085   4.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -17.2561641     23  1.900                                                                 
     0    -15.8743224     23  1.900                                                                 
     1     -7.0085400     23  1.900                                                                 
     1     -2.7779785     23  1.900                                                                 
     2     -6.8029130     23  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
 
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   SHA256 =  501fddbd8274dd8e9725d4f3de27861d7f1e553a7e18441bc79fed8f346e7f23 Zn/POTCAR             
   COPYR  = (c) Copyright 06Sep2000 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 =Zn: d10 p2                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  1748.8345 eV,  128.5357 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Zn 06Sep2000                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)                               
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                                          
   RCLOC  =    1.828    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  575.892                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.347    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.324    radius for radial grids                                                     
   RDEPT  =    1.788    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -9524.6913   2.0000                                                             
     2  0  0.50     -1158.1882   2.0000                                                             
     2  1  1.50     -1003.8506   6.0000                                                             
     3  0  0.50      -129.2194   2.0000                                                             
     3  1  1.50       -83.3890   6.0000                                                             
     3  2  2.50       -10.1410  10.0000                                                             
     4  0  0.50        -5.9785   2.0000                                                             
     4  1  0.50        -4.0817   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2    -10.1410010     23  2.300                                                                 
     2    -11.5015836     23  2.300                                                                 
     0     -5.9785163     23  2.300                                                                 
     0      1.1858015     23  2.300                                                                 
     1     -2.7211652     23  2.300                                                                 
     1     13.2444212     23  2.300                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            2  read in
    real space projection operators read in
  non local Contribution for L=            2  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            6
   number of lm-projection operators is LMMAX =           18
 
  PAW_PBE S 06Sep2000                   :
 energy of atom  1       EATOM= -276.8230
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE Zn 06Sep2000                  :
 energy of atom  2       EATOM=-1748.8345
 kinetic energy error for atom=    0.0027 (will be added to EATOM!!)
 
 
 POSCAR: generated by phonopy
  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  0.128  0.125  0.125-  10 2.34  11 2.36  13 2.36   9 2.38
   2  0.625  0.125  0.125-  10 2.36  12 2.36  14 2.36   9 2.36
   3  0.125  0.625  0.125-   9 2.36  11 2.36  15 2.36  12 2.36
   4  0.625  0.625  0.125-  10 2.36  12 2.36  16 2.36  11 2.36
   5  0.125  0.125  0.625-   9 2.36  13 2.36  15 2.36  14 2.36
   6  0.625  0.125  0.625-  10 2.36  14 2.36  16 2.36  13 2.36
   7  0.125  0.625  0.625-  11 2.36  13 2.36  15 2.36  16 2.36
   8  0.625  0.625  0.625-  12 2.36  14 2.36  16 2.36  15 2.36
   9  0.000  0.000  0.000-   3 2.36   5 2.36   2 2.36   1 2.38
  10  0.500  0.000  0.000-   1 2.34   2 2.36   4 2.36   6 2.36
  11  0.000  0.500  0.000-   3 2.36   7 2.36   4 2.36   1 2.36
  12  0.500  0.500  0.000-   2 2.36   4 2.36   8 2.36   3 2.36
  13  0.000  0.000  0.500-   5 2.36   7 2.36   6 2.36   1 2.36
  14  0.500  0.000  0.500-   2 2.36   6 2.36   8 2.36   5 2.36
  15  0.000  0.500  0.500-   3 2.36   5 2.36   7 2.36   8 2.36
  16  0.500  0.500  0.500-   4 2.36   6 2.36   8 2.36   7 2.36
 

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 :     323.7572

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  5.450000000  5.450000000    -0.091743119  0.091743119  0.091743119
     5.450000000  0.000000000  5.450000000     0.091743119 -0.091743119  0.091743119
     5.450000000  5.450000000  0.000000000     0.091743119  0.091743119 -0.091743119

  length of vectors
     7.707463915  7.707463915  7.707463915     0.158903744  0.158903744  0.158903744

  position of ions in fractional coordinates (direct lattice)
     0.127594887  0.125000000  0.125000000
     0.625000000  0.125000000  0.125000000
     0.125000000  0.625000000  0.125000000
     0.625000000  0.625000000  0.125000000
     0.125000000  0.125000000  0.625000000
     0.625000000  0.125000000  0.625000000
     0.125000000  0.625000000  0.625000000
     0.625000000  0.625000000  0.625000000
     0.000000000  0.000000000  0.000000000
     0.500000000  0.000000000  1.000000000
     0.000000000  0.500000000  1.000000000
     0.500000000  0.500000000  1.000000000
     0.000000000  1.000000000  0.500000000
     0.500000000  0.000000000  0.500000000
     0.000000000  0.500000000  0.500000000
     0.500000000  0.500000000  0.500000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16

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

 
 
 KPOINTS: ZnS supercell                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    3    3    3

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.030581040  0.030581040  0.030581040     0.333333333  0.000000000  0.000000000
     0.030581040 -0.030581040  0.030581040     0.000000000  0.333333333 -0.000000000
     0.030581040  0.030581040 -0.030581040    -0.000000000 -0.000000000  0.333333333

  Length of vectors
     0.052967915  0.052967915  0.052967915

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     14 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.333333  0.333333  0.333333      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.333333  0.333333      2.000000
  0.333333  0.000000  0.333333      2.000000
 -0.333333  0.333333  0.000000      2.000000
  0.000000 -0.333333  0.333333      2.000000
  0.333333  0.000000 -0.333333      2.000000
  0.333333  0.333333 -0.333333      2.000000
 -0.333333  0.333333 -0.333333      2.000000
  0.333333 -0.333333 -0.333333      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.030581  0.030581  0.030581      2.000000
  0.030581 -0.030581  0.030581      2.000000
  0.030581  0.030581 -0.030581      2.000000
  0.030581  0.030581  0.030581      2.000000
  0.000000  0.000000  0.061162      2.000000
  0.061162  0.000000  0.000000      2.000000
  0.000000  0.061162  0.000000      2.000000
  0.061162 -0.061162  0.000000      2.000000
  0.000000  0.061162 -0.061162      2.000000
 -0.061162  0.000000  0.061162      2.000000
 -0.030581 -0.030581  0.091743      2.000000
  0.030581 -0.091743  0.030581      2.000000
 -0.091743  0.030581  0.030581      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     14   k-points in BZ     NKDIM =     14   number of bands    NBANDS=     86
   number of dos      NEDOS =    301   number of ions     NIONS =     16
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 216000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  21216
   dimension x,y,z NGX =    60 NGY =   60 NGZ =   60
   dimension x,y,z NGXF=   120 NGYF=  120 NGZF=  120
   support grid    NGXF=   120 NGYF=  120 NGZF=  120
   ions per type =               8   8
   NGX,Y,Z   is equivalent  to a cutoff of  12.94, 12.94, 12.94 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.88, 25.88, 25.88 a.u.

 SYSTEM =  ZnS finite displacement                 
 POSCAR =  generated by phonopy                    

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.  14.74 14.74 14.74*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  575.9 eV  augmentation charge cutoff
   NELM   =    100;   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   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   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=  -0.136E-26a.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 =  32.07 65.39
  Ionic Valenz
   ZVAL   =   6.00 12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     144.0000    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 =  0.29E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.23       136.55
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.249652  2.361500 21.247275  1.561631
  Thomas-Fermi vector in A             =   2.383683
 
 Write flags
   LH5          =      F    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       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            14
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :      323.76
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.450000000  5.450000000    -0.091743119  0.091743119  0.091743119
     5.450000000  0.000000000  5.450000000     0.091743119 -0.091743119  0.091743119
     5.450000000  5.450000000  0.000000000     0.091743119  0.091743119 -0.091743119

  length of vectors
     7.707463915  7.707463915  7.707463915     0.158903744  0.158903744  0.158903744


 
 k-points in units of 2pi/SCALE and weight: ZnS supercell                           
   0.00000000  0.00000000  0.00000000       0.037
  -0.03058104  0.03058104  0.03058104       0.074
   0.03058104 -0.03058104  0.03058104       0.074
   0.03058104  0.03058104 -0.03058104       0.074
   0.03058104  0.03058104  0.03058104       0.074
   0.00000000  0.00000000  0.06116208       0.074
   0.06116208  0.00000000  0.00000000       0.074
   0.00000000  0.06116208  0.00000000       0.074
   0.06116208 -0.06116208  0.00000000       0.074
   0.00000000  0.06116208 -0.06116208       0.074
  -0.06116208  0.00000000  0.06116208       0.074
  -0.03058104 -0.03058104  0.09174312       0.074
   0.03058104 -0.09174312  0.03058104       0.074
  -0.09174312  0.03058104  0.03058104       0.074
 
 k-points in reciprocal lattice and weights: ZnS supercell                           
   0.00000000  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.00000000       0.074
   0.00000000  0.33333333  0.00000000       0.074
   0.00000000  0.00000000  0.33333333       0.074
   0.33333333  0.33333333  0.33333333       0.074
   0.33333333  0.33333333  0.00000000       0.074
   0.00000000  0.33333333  0.33333333       0.074
   0.33333333  0.00000000  0.33333333       0.074
  -0.33333333  0.33333333  0.00000000       0.074
   0.00000000 -0.33333333  0.33333333       0.074
   0.33333333  0.00000000 -0.33333333       0.074
   0.33333333  0.33333333 -0.33333333       0.074
  -0.33333333  0.33333333 -0.33333333       0.074
   0.33333333 -0.33333333 -0.33333333       0.074
 
 position of ions in fractional coordinates (direct lattice) 
   0.12759489  0.12500000  0.12500000
   0.62500000  0.12500000  0.12500000
   0.12500000  0.62500000  0.12500000
   0.62500000  0.62500000  0.12500000
   0.12500000  0.12500000  0.62500000
   0.62500000  0.12500000  0.62500000
   0.12500000  0.62500000  0.62500000
   0.62500000  0.62500000  0.62500000
   0.00000000  0.00000000  0.00000000
   0.50000000  0.00000000  0.00000000
   0.00000000  0.50000000  0.00000000
   0.50000000  0.50000000  0.00000000
   0.00000000  0.00000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.50000000  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   1.36250000  1.37664214  1.37664214
   1.36250000  4.08750000  4.08750000
   4.08750000  1.36250000  4.08750000
   4.08750000  4.08750000  6.81250000
   4.08750000  4.08750000  1.36250000
   4.08750000  6.81250000  4.08750000
   6.81250000  4.08750000  4.08750000
   6.81250000  6.81250000  6.81250000
   0.00000000  0.00000000  0.00000000
   0.00000000  2.72500000  2.72500000
   2.72500000  0.00000000  2.72500000
   2.72500000  2.72500000  5.45000000
   2.72500000  2.72500000  0.00000000
   2.72500000  5.45000000  2.72500000
   5.45000000  2.72500000  2.72500000
   5.45000000  5.45000000  5.45000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    9409
 k-point     2 :   0.3333 0.0000 0.0000  plane waves:    9459
 k-point     3 :   0.0000 0.3333 0.0000  plane waves:    9459
 k-point     4 :   0.0000 0.0000 0.3333  plane waves:    9459
 k-point     5 :   0.3333 0.3333 0.3333  plane waves:    9459
 k-point     6 :   0.3333 0.3333 0.0000  plane waves:    9461
 k-point     7 :   0.0000 0.3333 0.3333  plane waves:    9461
 k-point     8 :   0.3333 0.0000 0.3333  plane waves:    9461
 k-point     9 :  -0.3333 0.3333 0.0000  plane waves:    9511
 k-point    10 :   0.0000-0.3333 0.3333  plane waves:    9511
 k-point    11 :   0.3333 0.0000-0.3333  plane waves:    9511
 k-point    12 :   0.3333 0.3333-0.3333  plane waves:    9511
 k-point    13 :  -0.3333 0.3333-0.3333  plane waves:    9511
 k-point    14 :   0.3333-0.3333-0.3333  plane waves:    9511

 maximum and minimum number of plane-waves per node :      9511     9409

 maximum number of plane-waves:      9511
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   15   IZMAX=   15
   IXMIN=  -15   IYMIN=  -15   IZMIN=  -15


 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   424658. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      40783. kBytes
   fftplans                                :      59784. kBytes
   grid                                    :     106617. kBytes
   one-center                              :        248. kBytes
   wavefun                                 :     187226. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 29   NGZ = 29
  (NGX  =120   NGY  =120   NGZ  =120)
  gives a total of  24389 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     144.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         20410 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.258
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0163: real time      0.0163


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




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


    POTLOK:  cpu time      0.0657: real time      0.0677
    SETDIJ:  cpu time      0.9172: real time      0.9164
     EDDAV:  cpu time      2.6644: real time      2.7740
       DOS:  cpu time      0.0009: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.6482: real time      3.7592

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.1374898E+04  (-0.6653246E+04)
 number of electron     144.0000000 magnetization 
 augmentation part      144.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5572.09430566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       553.92935525
  PAW double counting   =     13381.70627085   -14776.70468882
  entropy T*S    EENTRO =        -0.00131907
  eigenvalues    EBANDS =       966.46543686
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1374.89750595 eV

  energy without entropy =     1374.89882502  energy(sigma->0) =     1374.89816549


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




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


     EDDAV:  cpu time      2.3905: real time      2.3885
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.3913: real time      2.3894

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.1189238E+04  (-0.1143522E+04)
 number of electron     144.0000000 magnetization 
 augmentation part      144.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5572.09430566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       553.92935525
  PAW double counting   =     13381.70627085   -14776.70468882
  entropy T*S    EENTRO =        -0.00457212
  eigenvalues    EBANDS =      -222.76895502
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       185.65986102 eV

  energy without entropy =      185.66443313  energy(sigma->0) =      185.66214707


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




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


     EDDAV:  cpu time      2.5552: real time      2.5530
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.5560: real time      2.5538

 eigenvalue-minimisations  :  2630
 total energy-change (2. order) :-0.2270404E+03  (-0.2188167E+03)
 number of electron     144.0000000 magnetization 
 augmentation part      144.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5572.09430566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       553.92935525
  PAW double counting   =     13381.70627085   -14776.70468882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -449.81389689
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.38050873 eV

  energy without entropy =      -41.38050873  energy(sigma->0) =      -41.38050873


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




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


     EDDAV:  cpu time      2.6710: real time      2.6688
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.6718: real time      2.6696

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) :-0.1645256E+02  (-0.1632941E+02)
 number of electron     144.0000000 magnetization 
 augmentation part      144.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5572.09430566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       553.92935525
  PAW double counting   =     13381.70627085   -14776.70468882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -466.26646048
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -57.83307232 eV

  energy without entropy =      -57.83307232  energy(sigma->0) =      -57.83307232


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




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


     EDDAV:  cpu time      2.6473: real time      2.6450
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2496: real time      0.2493
    MIXING:  cpu time      0.0454: real time      0.0454
    --------------------------------------------
      LOOP:  cpu time      2.9431: real time      2.9406

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.3789473E+00  (-0.3780293E+00)
 number of electron     144.0000052 magnetization 
 augmentation part       57.0804428 magnetization 

 Broyden mixing:
  rms(total) = 0.18808E+01    rms(broyden)= 0.18808E+01
  rms(prec ) = 0.23884E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5572.09430566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       553.92935525
  PAW double counting   =     13381.70627085   -14776.70468882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -466.64540777
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.21201961 eV

  energy without entropy =      -58.21201961  energy(sigma->0) =      -58.21201961


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




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


    POTLOK:  cpu time      0.0280: real time      0.0280
    SETDIJ:  cpu time      0.9189: real time      0.9181
     EDDAV:  cpu time      3.3941: real time      3.3913
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2312: real time      0.2310
    MIXING:  cpu time      0.0397: real time      0.0397
    --------------------------------------------
      LOOP:  cpu time      4.6129: real time      4.6090

 eigenvalue-minimisations  :  3758
 total energy-change (2. order) : 0.3529057E+01  (-0.7369369E+00)
 number of electron     144.0000052 magnetization 
 augmentation part       57.8734438 magnetization 

 Broyden mixing:
  rms(total) = 0.14397E+01    rms(broyden)= 0.14397E+01
  rms(prec ) = 0.15605E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3097
  2.3097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5521.00335798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       553.94991151
  PAW double counting   =     14404.42385698   -15780.41528317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -533.23484683
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.68296294 eV

  energy without entropy =      -54.68296294  energy(sigma->0) =      -54.68296294


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




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


    POTLOK:  cpu time      0.0252: real time      0.0252
    SETDIJ:  cpu time      0.9202: real time      0.9194
     EDDAV:  cpu time      2.6634: real time      2.6611
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2338: real time      0.2335
    MIXING:  cpu time      0.0399: real time      0.0399
    --------------------------------------------
      LOOP:  cpu time      3.8834: real time      3.8800

 eigenvalue-minimisations  :  2770
 total energy-change (2. order) :-0.2225641E+00  (-0.9463464E+00)
 number of electron     144.0000052 magnetization 
 augmentation part       57.9481480 magnetization 

 Broyden mixing:
  rms(total) = 0.65622E+00    rms(broyden)= 0.65622E+00
  rms(prec ) = 0.72601E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7226
  0.9681  2.4771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5528.79322126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       556.10774846
  PAW double counting   =     16013.50050689   -17408.57615509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -508.74116259
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.90552705 eV

  energy without entropy =      -54.90552705  energy(sigma->0) =      -54.90552705


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




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


    POTLOK:  cpu time      0.0282: real time      0.0282
    SETDIJ:  cpu time      0.9190: real time      0.9182
     EDDAV:  cpu time      2.8348: real time      2.8324
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2218: real time      0.2216
    MIXING:  cpu time      0.0396: real time      0.0396
    --------------------------------------------
      LOOP:  cpu time      4.0443: real time      4.0408

 eigenvalue-minimisations  :  3014
 total energy-change (2. order) : 0.1159760E+00  (-0.7889932E-01)
 number of electron     144.0000052 magnetization 
 augmentation part       57.8079599 magnetization 

 Broyden mixing:
  rms(total) = 0.24601E+00    rms(broyden)= 0.24601E+00
  rms(prec ) = 0.26351E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5909
  2.4499  1.1613  1.1613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5527.43360786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.69637292
  PAW double counting   =     16677.50412389   -18077.46804806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.68514852
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.78955108 eV

  energy without entropy =      -54.78955108  energy(sigma->0) =      -54.78955108


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




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


    POTLOK:  cpu time      0.0274: real time      0.0275
    SETDIJ:  cpu time      0.9175: real time      0.9167
     EDDAV:  cpu time      2.8474: real time      2.8452
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2169: real time      0.2167
    MIXING:  cpu time      0.0402: real time      0.0401
    --------------------------------------------
      LOOP:  cpu time      4.0502: real time      4.0470

 eigenvalue-minimisations  :  3034
 total energy-change (2. order) :-0.4502553E-02  (-0.1257418E-01)
 number of electron     144.0000052 magnetization 
 augmentation part       57.8545164 magnetization 

 Broyden mixing:
  rms(total) = 0.54504E-01    rms(broyden)= 0.54504E-01
  rms(prec ) = 0.56574E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3286
  2.3470  1.1283  1.1283  0.7105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5519.98662244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.58683910
  PAW double counting   =     17243.91897556   -18642.90957566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.00042672
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79405363 eV

  energy without entropy =      -54.79405363  energy(sigma->0) =      -54.79405363


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




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


    POTLOK:  cpu time      0.0238: real time      0.0238
    SETDIJ:  cpu time      0.9195: real time      0.9188
     EDDAV:  cpu time      2.7944: real time      2.7921
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2306: real time      0.2305
    MIXING:  cpu time      0.0411: real time      0.0410
    --------------------------------------------
      LOOP:  cpu time      4.0103: real time      4.0070

 eigenvalue-minimisations  :  2954
 total energy-change (2. order) :-0.1001318E-02  (-0.1043930E-02)
 number of electron     144.0000052 magnetization 
 augmentation part       57.8471476 magnetization 

 Broyden mixing:
  rms(total) = 0.34605E-01    rms(broyden)= 0.34605E-01
  rms(prec ) = 0.37096E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1765
  2.3118  1.1236  1.1236  0.6618  0.6618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5520.94072760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.60975500
  PAW double counting   =     17176.81132843   -18576.02198224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.85018508
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79505495 eV

  energy without entropy =      -54.79505495  energy(sigma->0) =      -54.79505495


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




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


    POTLOK:  cpu time      0.0285: real time      0.0285
    SETDIJ:  cpu time      0.9223: real time      0.9215
     EDDAV:  cpu time      2.7307: real time      2.7285
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2179: real time      0.2177
    MIXING:  cpu time      0.0407: real time      0.0407
    --------------------------------------------
      LOOP:  cpu time      3.9409: real time      3.9378

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.5024530E-03  (-0.1027569E-03)
 number of electron     144.0000052 magnetization 
 augmentation part       57.8444029 magnetization 

 Broyden mixing:
  rms(total) = 0.21554E-01    rms(broyden)= 0.21554E-01
  rms(prec ) = 0.23989E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6271
  3.3109  2.4475  1.1739  1.0861  1.0861  0.6580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5521.41659675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.62803080
  PAW double counting   =     17145.03731536   -18544.32696077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.31410259
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79555740 eV

  energy without entropy =      -54.79555740  energy(sigma->0) =      -54.79555740


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




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


    POTLOK:  cpu time      0.0239: real time      0.0239
    SETDIJ:  cpu time      0.9195: real time      0.9187
     EDDAV:  cpu time      2.5177: real time      2.5156
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2174: real time      0.2172
    MIXING:  cpu time      0.0413: real time      0.0413
    --------------------------------------------
      LOOP:  cpu time      3.7206: real time      3.7175

 eigenvalue-minimisations  :  2570
 total energy-change (2. order) :-0.6075561E-03  (-0.1192465E-03)
 number of electron     144.0000052 magnetization 
 augmentation part       57.8446323 magnetization 

 Broyden mixing:
  rms(total) = 0.12531E-01    rms(broyden)= 0.12531E-01
  rms(prec ) = 0.12777E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4228
  2.7889  2.3468  1.2155  1.0993  1.0993  0.7049  0.7049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5521.99797057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.66644286
  PAW double counting   =     17108.57102013   -18507.97091121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.66150270
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79616496 eV

  energy without entropy =      -54.79616496  energy(sigma->0) =      -54.79616496


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




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


    POTLOK:  cpu time      0.0238: real time      0.0238
    SETDIJ:  cpu time      0.9211: real time      0.9203
     EDDAV:  cpu time      2.7271: real time      2.7248
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.2174: real time      0.2173
    MIXING:  cpu time      0.0417: real time      0.0416
    --------------------------------------------
      LOOP:  cpu time      3.9319: real time      3.9287

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1323750E-04  (-0.7616462E-05)
 number of electron     144.0000052 magnetization 
 augmentation part       57.8440276 magnetization 

 Broyden mixing:
  rms(total) = 0.27225E-02    rms(broyden)= 0.27225E-02
  rms(prec ) = 0.29103E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3349
  2.8115  2.3492  1.2295  1.0983  1.0983  0.7464  0.7464  0.5997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5521.85771009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.65853392
  PAW double counting   =     17122.75320353   -18522.15178165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.79515396
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79615172 eV

  energy without entropy =      -54.79615172  energy(sigma->0) =      -54.79615172


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




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


    POTLOK:  cpu time      0.0238: real time      0.0237
    SETDIJ:  cpu time      0.9209: real time      0.9203
     EDDAV:  cpu time      2.6831: real time      2.6809
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2174: real time      0.2171
    MIXING:  cpu time      0.0421: real time      0.0421
    --------------------------------------------
      LOOP:  cpu time      3.8882: real time      3.8850

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.2011119E-05  (-0.9493578E-06)
 number of electron     144.0000052 magnetization 
 augmentation part       57.8440954 magnetization 

 Broyden mixing:
  rms(total) = 0.17250E-02    rms(broyden)= 0.17250E-02
  rms(prec ) = 0.18301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4464
  3.1247  2.3947  1.7984  1.1119  1.1119  1.0956  1.0956  0.6421  0.6421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5521.84497879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.65696726
  PAW double counting   =     17122.69869695   -18522.07688323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.82671246
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79615373 eV

  energy without entropy =      -54.79615373  energy(sigma->0) =      -54.79615373


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




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


    POTLOK:  cpu time      0.0237: real time      0.0237
    SETDIJ:  cpu time      0.9179: real time      0.9171
     EDDAV:  cpu time      2.5351: real time      2.5330
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2183: real time      0.2181
    MIXING:  cpu time      0.0427: real time      0.0427
    --------------------------------------------
      LOOP:  cpu time      3.7386: real time      3.7356

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.2207573E-05  (-0.8419368E-06)
 number of electron     144.0000052 magnetization 
 augmentation part       57.8443684 magnetization 

 Broyden mixing:
  rms(total) = 0.73820E-03    rms(broyden)= 0.73819E-03
  rms(prec ) = 0.79066E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4738
  3.1903  2.6492  2.3205  1.2268  1.1126  1.1126  0.8851  0.8851  0.6780  0.6780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5521.85461580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.65559843
  PAW double counting   =     17121.32111169   -18520.66969072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.84531608
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79615594 eV

  energy without entropy =      -54.79615594  energy(sigma->0) =      -54.79615594


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




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


    POTLOK:  cpu time      0.0238: real time      0.0238
    SETDIJ:  cpu time      0.9175: real time      0.9167
     EDDAV:  cpu time      2.1283: real time      2.1267
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0705: real time      3.0680

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.1849912E-08  (-0.2340329E-06)
 number of electron     144.0000052 magnetization 
 augmentation part       57.8443684 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.47028891
  -Hartree energ DENC   =     -5521.87771983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.65640047
  PAW double counting   =     17121.81950734   -18521.17869202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.81240844
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79615594 eV

  energy without entropy =      -54.79615594  energy(sigma->0) =      -54.79615594


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




 average (electrostatic) potential at core
  the test charge radii are     0.9698  0.9521
  (the norm of the test charge is              1.0000)
       1 -88.7509       2 -88.7511       3 -88.7502       4 -88.7520       5 -88.7503
       6 -88.7521       7 -88.7511       8 -88.7512       9 -36.4302      10 -36.4343
      11 -36.4320      12 -36.4320      13 -36.4321      14 -36.4320      15 -36.4317
      16 -36.4325
 
 
 
 E-fermi :   2.1377     XC(G=0):  -9.5098     alpha+bet : -7.8547

 val. band max:        1.8773232010   @ k =   0.0000   0.0000   0.0000
 cond. band min:       3.8781143566   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      2.0007911556
 Fermi energy:         2.1377145491

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0910      2.00000
      2     -10.2109      2.00000
      3     -10.2097      2.00000
      4     -10.2097      2.00000
      5     -10.2086      2.00000
      6      -9.9139      2.00000
      7      -9.9138      2.00000
      8      -9.9138      2.00000
      9      -4.3740      2.00000
     10      -4.3728      2.00000
     11      -4.3719      2.00000
     12      -4.3695      2.00000
     13      -4.3679      2.00000
     14      -4.3662      2.00000
     15      -4.2634      2.00000
     16      -4.2610      2.00000
     17      -4.2593      2.00000
     18      -4.2591      2.00000
     19      -4.2586      2.00000
     20      -4.2584      2.00000
     21      -4.2566      2.00000
     22      -4.2545      2.00000
     23      -4.0495      2.00000
     24      -4.0455      2.00000
     25      -4.0450      2.00000
     26      -4.0449      2.00000
     27      -4.0443      2.00000
     28      -4.0404      2.00000
     29      -3.8997      2.00000
     30      -3.8997      2.00000
     31      -3.8727      2.00000
     32      -3.8724      2.00000
     33      -3.8717      2.00000
     34      -3.8713      2.00000
     35      -3.8710      2.00000
     36      -3.8706      2.00000
     37      -3.8701      2.00000
     38      -3.8698      2.00000
     39      -3.8299      2.00000
     40      -3.8292      2.00000
     41      -3.8285      2.00000
     42      -3.7064      2.00000
     43      -3.7054      2.00000
     44      -3.7053      2.00000
     45      -3.7043      2.00000
     46      -3.6923      2.00000
     47      -3.6922      2.00000
     48      -3.6922      2.00000
     49      -3.2571      2.00000
     50      -3.2512      2.00000
     51      -3.2510      2.00000
     52      -3.2450      2.00000
     53      -2.5922      2.00000
     54      -2.5850      2.00000
     55      -2.5778      2.00000
     56      -0.2555      2.00000
     57      -0.2538      2.00000
     58      -0.2537      2.00000
     59      -0.2537      2.00000
     60      -0.2535      2.00000
     61      -0.2516      2.00000
     62       1.0375      2.00000
     63       1.0400      2.00000
     64       1.0452      2.00000
     65       1.0452      2.00000
     66       1.0455      2.00000
     67       1.0456      2.00000
     68       1.0508      2.00000
     69       1.0534      2.00000
     70       1.8729      2.00000
     71       1.8751      2.00000
     72       1.8773      2.00000
     73       3.8781      0.00000
     74       5.1264      0.00000
     75       5.1335      0.00000
     76       5.1336      0.00000
     77       5.1408      0.00000
     78       5.3380      0.00000
     79       5.3381      0.00000
     80       5.3382      0.00000
     81       5.9362      0.00000
     82       5.9477      0.00000
     83       5.9593      0.00000
     84       8.2848      0.00000
     85       8.2860      0.00000
     86       8.2874      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8974      2.00000
      2     -10.4604      2.00000
      3     -10.1450      2.00000
      4     -10.1436      2.00000
      5     -10.1429      2.00000
      6      -9.9973      2.00000
      7      -9.9963      2.00000
      8      -9.9954      2.00000
      9      -4.3590      2.00000
     10      -4.3342      2.00000
     11      -4.3331      2.00000
     12      -4.3188      2.00000
     13      -4.3185      2.00000
     14      -4.3178      2.00000
     15      -4.2779      2.00000
     16      -4.2772      2.00000
     17      -4.2661      2.00000
     18      -4.2614      2.00000
     19      -4.2614      2.00000
     20      -4.2092      2.00000
     21      -4.2072      2.00000
     22      -4.2059      2.00000
     23      -4.1973      2.00000
     24      -4.0998      2.00000
     25      -4.0986      2.00000
     26      -4.0966      2.00000
     27      -4.0637      2.00000
     28      -4.0605      2.00000
     29      -4.0596      2.00000
     30      -3.9840      2.00000
     31      -3.9833      2.00000
     32      -3.9830      2.00000
     33      -3.9014      2.00000
     34      -3.9014      2.00000
     35      -3.8886      2.00000
     36      -3.8884      2.00000
     37      -3.8666      2.00000
     38      -3.8659      2.00000
     39      -3.8654      2.00000
     40      -3.8483      2.00000
     41      -3.8475      2.00000
     42      -3.8469      2.00000
     43      -3.7434      2.00000
     44      -3.7434      2.00000
     45      -3.7420      2.00000
     46      -3.7227      2.00000
     47      -3.7225      2.00000
     48      -3.7215      2.00000
     49      -2.8105      2.00000
     50      -2.8094      2.00000
     51      -2.8040      2.00000
     52      -2.3841      2.00000
     53      -2.3797      2.00000
     54      -2.3724      2.00000
     55      -1.9305      2.00000
     56      -0.6045      2.00000
     57      -0.5999      2.00000
     58      -0.5988      2.00000
     59       0.0386      2.00000
     60       0.0394      2.00000
     61       0.0404      2.00000
     62       0.1087      2.00000
     63       0.1149      2.00000
     64       0.1172      2.00000
     65       0.2173      2.00000
     66       0.6788      2.00000
     67       0.6821      2.00000
     68       0.6830      2.00000
     69       1.2275      2.00000
     70       1.2316      2.00000
     71       1.6392      2.00000
     72       1.6421      2.00000
     73       4.9985      0.00000
     74       5.2545      0.00000
     75       5.8888      0.00000
     76       5.8914      0.00000
     77       5.8951      0.00000
     78       6.1046      0.00000
     79       6.1125      0.00000
     80       6.1149      0.00000
     81       6.9355      0.00000
     82       6.9411      0.00000
     83       6.9590      0.00000
     84       8.0889      0.00000
     85       8.0910      0.00000
     86       8.1100      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -10.8976      2.00000
      2     -10.4609      2.00000
      3     -10.1454      2.00000
      4     -10.1436      2.00000
      5     -10.1419      2.00000
      6      -9.9980      2.00000
      7      -9.9963      2.00000
      8      -9.9946      2.00000
      9      -4.3572      2.00000
     10      -4.3358      2.00000
     11      -4.3334      2.00000
     12      -4.3193      2.00000
     13      -4.3184      2.00000
     14      -4.3176      2.00000
     15      -4.2797      2.00000
     16      -4.2782      2.00000
     17      -4.2638      2.00000
     18      -4.2625      2.00000
     19      -4.2609      2.00000
     20      -4.2106      2.00000
     21      -4.2075      2.00000
     22      -4.2046      2.00000
     23      -4.1955      2.00000
     24      -4.1019      2.00000
     25      -4.0990      2.00000
     26      -4.0961      2.00000
     27      -4.0609      2.00000
     28      -4.0600      2.00000
     29      -4.0589      2.00000
     30      -3.9835      2.00000
     31      -3.9826      2.00000
     32      -3.9816      2.00000
     33      -3.9013      2.00000
     34      -3.9012      2.00000
     35      -3.8886      2.00000
     36      -3.8883      2.00000
     37      -3.8670      2.00000
     38      -3.8661      2.00000
     39      -3.8653      2.00000
     40      -3.8484      2.00000
     41      -3.8477      2.00000
     42      -3.8469      2.00000
     43      -3.7449      2.00000
     44      -3.7435      2.00000
     45      -3.7423      2.00000
     46      -3.7233      2.00000
     47      -3.7225      2.00000
     48      -3.7215      2.00000
     49      -2.8156      2.00000
     50      -2.8100      2.00000
     51      -2.8045      2.00000
     52      -2.3877      2.00000
     53      -2.3805      2.00000
     54      -2.3732      2.00000
     55      -1.9274      2.00000
     56      -0.6032      2.00000
     57      -0.5985      2.00000
     58      -0.5939      2.00000
     59       0.0374      2.00000
     60       0.0385      2.00000
     61       0.0395      2.00000
     62       0.1114      2.00000
     63       0.1168      2.00000
     64       0.1222      2.00000
     65       0.2196      2.00000
     66       0.6781      2.00000
     67       0.6787      2.00000
     68       0.6795      2.00000
     69       1.2265      2.00000
     70       1.2336      2.00000
     71       1.6377      2.00000
     72       1.6426      2.00000
     73       4.9974      0.00000
     74       5.2516      0.00000
     75       5.8839      0.00000
     76       5.8895      0.00000
     77       5.8949      0.00000
     78       6.1022      0.00000
     79       6.1107      0.00000
     80       6.1200      0.00000
     81       6.9358      0.00000
     82       6.9466      0.00000
     83       6.9572      0.00000
     84       8.0846      0.00000
     85       8.0939      0.00000
     86       8.1025      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1     -10.8976      2.00000
      2     -10.4609      2.00000
      3     -10.1454      2.00000
      4     -10.1436      2.00000
      5     -10.1419      2.00000
      6      -9.9980      2.00000
      7      -9.9963      2.00000
      8      -9.9946      2.00000
      9      -4.3572      2.00000
     10      -4.3358      2.00000
     11      -4.3334      2.00000
     12      -4.3193      2.00000
     13      -4.3184      2.00000
     14      -4.3176      2.00000
     15      -4.2797      2.00000
     16      -4.2782      2.00000
     17      -4.2638      2.00000
     18      -4.2625      2.00000
     19      -4.2609      2.00000
     20      -4.2106      2.00000
     21      -4.2075      2.00000
     22      -4.2046      2.00000
     23      -4.1955      2.00000
     24      -4.1019      2.00000
     25      -4.0990      2.00000
     26      -4.0961      2.00000
     27      -4.0609      2.00000
     28      -4.0600      2.00000
     29      -4.0589      2.00000
     30      -3.9835      2.00000
     31      -3.9826      2.00000
     32      -3.9816      2.00000
     33      -3.9013      2.00000
     34      -3.9012      2.00000
     35      -3.8886      2.00000
     36      -3.8883      2.00000
     37      -3.8670      2.00000
     38      -3.8661      2.00000
     39      -3.8653      2.00000
     40      -3.8484      2.00000
     41      -3.8477      2.00000
     42      -3.8469      2.00000
     43      -3.7449      2.00000
     44      -3.7435      2.00000
     45      -3.7423      2.00000
     46      -3.7233      2.00000
     47      -3.7225      2.00000
     48      -3.7215      2.00000
     49      -2.8156      2.00000
     50      -2.8100      2.00000
     51      -2.8045      2.00000
     52      -2.3877      2.00000
     53      -2.3805      2.00000
     54      -2.3732      2.00000
     55      -1.9274      2.00000
     56      -0.6032      2.00000
     57      -0.5985      2.00000
     58      -0.5939      2.00000
     59       0.0374      2.00000
     60       0.0385      2.00000
     61       0.0395      2.00000
     62       0.1114      2.00000
     63       0.1168      2.00000
     64       0.1222      2.00000
     65       0.2196      2.00000
     66       0.6781      2.00000
     67       0.6787      2.00000
     68       0.6795      2.00000
     69       1.2265      2.00000
     70       1.2336      2.00000
     71       1.6377      2.00000
     72       1.6426      2.00000
     73       4.9974      0.00000
     74       5.2516      0.00000
     75       5.8839      0.00000
     76       5.8895      0.00000
     77       5.8949      0.00000
     78       6.1022      0.00000
     79       6.1107      0.00000
     80       6.1200      0.00000
     81       6.9358      0.00000
     82       6.9466      0.00000
     83       6.9572      0.00000
     84       8.0849      0.00000
     85       8.0928      0.00000
     86       8.1025      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -10.8977      2.00000
      2     -10.4614      2.00000
      3     -10.1444      2.00000
      4     -10.1436      2.00000
      5     -10.1423      2.00000
      6      -9.9971      2.00000
      7      -9.9963      2.00000
      8      -9.9952      2.00000
      9      -4.3556      2.00000
     10      -4.3365      2.00000
     11      -4.3348      2.00000
     12      -4.3191      2.00000
     13      -4.3183      2.00000
     14      -4.3180      2.00000
     15      -4.2807      2.00000
     16      -4.2797      2.00000
     17      -4.2635      2.00000
     18      -4.2633      2.00000
     19      -4.2591      2.00000
     20      -4.2093      2.00000
     21      -4.2077      2.00000
     22      -4.2058      2.00000
     23      -4.1936      2.00000
     24      -4.1014      2.00000
     25      -4.0992      2.00000
     26      -4.0980      2.00000
     27      -4.0603      2.00000
     28      -4.0595      2.00000
     29      -4.0561      2.00000
     30      -3.9820      2.00000
     31      -3.9819      2.00000
     32      -3.9809      2.00000
     33      -3.9013      2.00000
     34      -3.9013      2.00000
     35      -3.8883      2.00000
     36      -3.8881      2.00000
     37      -3.8668      2.00000
     38      -3.8666      2.00000
     39      -3.8655      2.00000
     40      -3.8483      2.00000
     41      -3.8477      2.00000
     42      -3.8470      2.00000
     43      -3.7450      2.00000
     44      -3.7435      2.00000
     45      -3.7435      2.00000
     46      -3.7235      2.00000
     47      -3.7225      2.00000
     48      -3.7224      2.00000
     49      -2.8162      2.00000
     50      -2.8105      2.00000
     51      -2.8096      2.00000
     52      -2.3883      2.00000
     53      -2.3812      2.00000
     54      -2.3772      2.00000
     55      -1.9243      2.00000
     56      -0.5982      2.00000
     57      -0.5971      2.00000
     58      -0.5923      2.00000
     59       0.0360      2.00000
     60       0.0374      2.00000
     61       0.0384      2.00000
     62       0.1167      2.00000
     63       0.1187      2.00000
     64       0.1247      2.00000
     65       0.2222      2.00000
     66       0.6747      2.00000
     67       0.6754      2.00000
     68       0.6785      2.00000
     69       1.2284      2.00000
     70       1.2326      2.00000
     71       1.6383      2.00000
     72       1.6411      2.00000
     73       4.9965      0.00000
     74       5.2490      0.00000
     75       5.8841      0.00000
     76       5.8878      0.00000
     77       5.8906      0.00000
     78       6.1070      0.00000
     79       6.1089      0.00000
     80       6.1170      0.00000
     81       6.9337      0.00000
     82       6.9519      0.00000
     83       6.9577      0.00000
     84       8.0838      0.00000
     85       8.0944      0.00000
     86       8.1043      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -10.8330      2.00000
      2     -10.2500      2.00000
      3     -10.2304      2.00000
      4     -10.2280      2.00000
      5     -10.2279      2.00000
      6     -10.2251      2.00000
      7      -9.9097      2.00000
      8      -9.9096      2.00000
      9      -4.3965      2.00000
     10      -4.3929      2.00000
     11      -4.3043      2.00000
     12      -4.3018      2.00000
     13      -4.2699      2.00000
     14      -4.2691      2.00000
     15      -4.2555      2.00000
     16      -4.2535      2.00000
     17      -4.2524      2.00000
     18      -4.2507      2.00000
     19      -4.2329      2.00000
     20      -4.2308      2.00000
     21      -4.2299      2.00000
     22      -4.2275      2.00000
     23      -4.1456      2.00000
     24      -4.1430      2.00000
     25      -4.0915      2.00000
     26      -4.0914      2.00000
     27      -4.0392      2.00000
     28      -4.0375      2.00000
     29      -4.0365      2.00000
     30      -4.0347      2.00000
     31      -4.0071      2.00000
     32      -4.0043      2.00000
     33      -3.9241      2.00000
     34      -3.9065      2.00000
     35      -3.9033      2.00000
     36      -3.9019      2.00000
     37      -3.9014      2.00000
     38      -3.9004      2.00000
     39      -3.8819      2.00000
     40      -3.8776      2.00000
     41      -3.8768      2.00000
     42      -3.8468      2.00000
     43      -3.8382      2.00000
     44      -3.8367      2.00000
     45      -3.8352      2.00000
     46      -3.8337      2.00000
     47      -3.5657      2.00000
     48      -3.5657      2.00000
     49      -2.5961      2.00000
     50      -2.5840      2.00000
     51      -2.3881      2.00000
     52      -2.3826      2.00000
     53      -2.3815      2.00000
     54      -2.3755      2.00000
     55      -1.5486      2.00000
     56      -0.6356      2.00000
     57      -0.6339      2.00000
     58      -0.6269      2.00000
     59      -0.6249      2.00000
     60      -0.0699      2.00000
     61      -0.0635      2.00000
     62      -0.0615      2.00000
     63      -0.0549      2.00000
     64       0.2025      2.00000
     65       0.2043      2.00000
     66       0.3107      2.00000
     67       1.0128      2.00000
     68       1.0183      2.00000
     69       1.0185      2.00000
     70       1.0240      2.00000
     71       1.2343      2.00000
     72       1.2369      2.00000
     73       5.5853      0.00000
     74       5.8537      0.00000
     75       6.2381      0.00000
     76       6.2443      0.00000
     77       6.2496      0.00000
     78       6.2553      0.00000
     79       6.3192      0.00000
     80       6.7444      0.00000
     81       6.7444      0.00000
     82       7.1548      0.00000
     83       7.1711      0.00000
     84       7.1962      0.00000
     85       8.3560      0.00000
     86       8.3651      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -10.8330      2.00000
      2     -10.2498      2.00000
      3     -10.2315      2.00000
      4     -10.2279      2.00000
      5     -10.2279      2.00000
      6     -10.2243      2.00000
      7      -9.9097      2.00000
      8      -9.9096      2.00000
      9      -4.3964      2.00000
     10      -4.3931      2.00000
     11      -4.3031      2.00000
     12      -4.3029      2.00000
     13      -4.2695      2.00000
     14      -4.2695      2.00000
     15      -4.2553      2.00000
     16      -4.2529      2.00000
     17      -4.2529      2.00000
     18      -4.2512      2.00000
     19      -4.2313      2.00000
     20      -4.2303      2.00000
     21      -4.2298      2.00000
     22      -4.2293      2.00000
     23      -4.1445      2.00000
     24      -4.1443      2.00000
     25      -4.0915      2.00000
     26      -4.0914      2.00000
     27      -4.0401      2.00000
     28      -4.0370      2.00000
     29      -4.0370      2.00000
     30      -4.0337      2.00000
     31      -4.0057      2.00000
     32      -4.0057      2.00000
     33      -3.9241      2.00000
     34      -3.9066      2.00000
     35      -3.9035      2.00000
     36      -3.9017      2.00000
     37      -3.9016      2.00000
     38      -3.9002      2.00000
     39      -3.8819      2.00000
     40      -3.8772      2.00000
     41      -3.8772      2.00000
     42      -3.8468      2.00000
     43      -3.8364      2.00000
     44      -3.8359      2.00000
     45      -3.8359      2.00000
     46      -3.8355      2.00000
     47      -3.5657      2.00000
     48      -3.5657      2.00000
     49      -2.5901      2.00000
     50      -2.5898      2.00000
     51      -2.3888      2.00000
     52      -2.3821      2.00000
     53      -2.3820      2.00000
     54      -2.3752      2.00000
     55      -1.5486      2.00000
     56      -0.6365      2.00000
     57      -0.6343      2.00000
     58      -0.6264      2.00000
     59      -0.6243      2.00000
     60      -0.0706      2.00000
     61      -0.0625      2.00000
     62      -0.0624      2.00000
     63      -0.0543      2.00000
     64       0.2033      2.00000
     65       0.2035      2.00000
     66       0.3107      2.00000
     67       1.0128      2.00000
     68       1.0184      2.00000
     69       1.0187      2.00000
     70       1.0241      2.00000
     71       1.2355      2.00000
     72       1.2356      2.00000
     73       5.5852      0.00000
     74       5.8536      0.00000
     75       6.2343      0.00000
     76       6.2470      0.00000
     77       6.2471      0.00000
     78       6.2581      0.00000
     79       6.3197      0.00000
     80       6.7443      0.00000
     81       6.7443      0.00000
     82       7.1617      0.00000
     83       7.1636      0.00000
     84       7.1972      0.00000
     85       8.3584      0.00000
     86       8.3638      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1     -10.8330      2.00000
      2     -10.2500      2.00000
      3     -10.2304      2.00000
      4     -10.2280      2.00000
      5     -10.2279      2.00000
      6     -10.2251      2.00000
      7      -9.9097      2.00000
      8      -9.9096      2.00000
      9      -4.3965      2.00000
     10      -4.3929      2.00000
     11      -4.3043      2.00000
     12      -4.3018      2.00000
     13      -4.2699      2.00000
     14      -4.2691      2.00000
     15      -4.2555      2.00000
     16      -4.2535      2.00000
     17      -4.2524      2.00000
     18      -4.2507      2.00000
     19      -4.2329      2.00000
     20      -4.2308      2.00000
     21      -4.2299      2.00000
     22      -4.2275      2.00000
     23      -4.1456      2.00000
     24      -4.1430      2.00000
     25      -4.0915      2.00000
     26      -4.0914      2.00000
     27      -4.0392      2.00000
     28      -4.0375      2.00000
     29      -4.0365      2.00000
     30      -4.0347      2.00000
     31      -4.0071      2.00000
     32      -4.0043      2.00000
     33      -3.9241      2.00000
     34      -3.9065      2.00000
     35      -3.9033      2.00000
     36      -3.9019      2.00000
     37      -3.9014      2.00000
     38      -3.9004      2.00000
     39      -3.8819      2.00000
     40      -3.8776      2.00000
     41      -3.8768      2.00000
     42      -3.8468      2.00000
     43      -3.8382      2.00000
     44      -3.8367      2.00000
     45      -3.8352      2.00000
     46      -3.8337      2.00000
     47      -3.5657      2.00000
     48      -3.5657      2.00000
     49      -2.5961      2.00000
     50      -2.5840      2.00000
     51      -2.3881      2.00000
     52      -2.3826      2.00000
     53      -2.3815      2.00000
     54      -2.3755      2.00000
     55      -1.5486      2.00000
     56      -0.6356      2.00000
     57      -0.6339      2.00000
     58      -0.6269      2.00000
     59      -0.6249      2.00000
     60      -0.0699      2.00000
     61      -0.0635      2.00000
     62      -0.0615      2.00000
     63      -0.0549      2.00000
     64       0.2025      2.00000
     65       0.2043      2.00000
     66       0.3107      2.00000
     67       1.0128      2.00000
     68       1.0183      2.00000
     69       1.0185      2.00000
     70       1.0240      2.00000
     71       1.2343      2.00000
     72       1.2369      2.00000
     73       5.5853      0.00000
     74       5.8537      0.00000
     75       6.2381      0.00000
     76       6.2443      0.00000
     77       6.2496      0.00000
     78       6.2553      0.00000
     79       6.3192      0.00000
     80       6.7444      0.00000
     81       6.7444      0.00000
     82       7.1548      0.00000
     83       7.1712      0.00000
     84       7.1962      0.00000
     85       8.3556      0.00000
     86       8.3660      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -10.6193      2.00000
      2     -10.4758      2.00000
      3     -10.4711      2.00000
      4     -10.1603      2.00000
      5     -10.1577      2.00000
      6      -9.9890      2.00000
      7      -9.9881      2.00000
      8      -9.9871      2.00000
      9      -4.3468      2.00000
     10      -4.3452      2.00000
     11      -4.3165      2.00000
     12      -4.2921      2.00000
     13      -4.2757      2.00000
     14      -4.2717      2.00000
     15      -4.2704      2.00000
     16      -4.2572      2.00000
     17      -4.2379      2.00000
     18      -4.2368      2.00000
     19      -4.2366      2.00000
     20      -4.2331      2.00000
     21      -4.2219      2.00000
     22      -4.2186      2.00000
     23      -4.1990      2.00000
     24      -4.1961      2.00000
     25      -4.1591      2.00000
     26      -4.1572      2.00000
     27      -4.1377      2.00000
     28      -4.0827      2.00000
     29      -4.0811      2.00000
     30      -3.9538      2.00000
     31      -3.9475      2.00000
     32      -3.9471      2.00000
     33      -3.9188      2.00000
     34      -3.9169      2.00000
     35      -3.9159      2.00000
     36      -3.9073      2.00000
     37      -3.9062      2.00000
     38      -3.8854      2.00000
     39      -3.8774      2.00000
     40      -3.8768      2.00000
     41      -3.8763      2.00000
     42      -3.8673      2.00000
     43      -3.8660      2.00000
     44      -3.8258      2.00000
     45      -3.8232      2.00000
     46      -3.6291      2.00000
     47      -3.6022      2.00000
     48      -3.6012      2.00000
     49      -2.6816      2.00000
     50      -2.6737      2.00000
     51      -2.5907      2.00000
     52      -2.0282      2.00000
     53      -2.0204      2.00000
     54      -1.2907      2.00000
     55      -1.2853      2.00000
     56      -1.1564      2.00000
     57      -0.8363      2.00000
     58      -0.8308      2.00000
     59      -0.8288      2.00000
     60      -0.4694      2.00000
     61      -0.4600      2.00000
     62       0.0751      2.00000
     63       0.0785      2.00000
     64       0.4129      2.00000
     65       0.4225      2.00000
     66       0.4283      2.00000
     67       0.5254      2.00000
     68       0.6993      2.00000
     69       0.7034      2.00000
     70       0.7725      2.00000
     71       0.7809      2.00000
     72       1.5135      2.00000
     73       6.0162      0.00000
     74       6.1681      0.00000
     75       6.1717      0.00000
     76       6.3178      0.00000
     77       7.0551      0.00000
     78       7.0700      0.00000
     79       7.1426      0.00000
     80       7.1528      0.00000
     81       7.3142      0.00000
     82       7.3209      0.00000
     83       7.4216      0.00000
     84       7.4241      0.00000
     85       7.8031      0.00000
     86       7.8109      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -10.6195      2.00000
      2     -10.4736      2.00000
      3     -10.4735      2.00000
      4     -10.1613      2.00000
      5     -10.1562      2.00000
      6      -9.9885      2.00000
      7      -9.9881      2.00000
      8      -9.9876      2.00000
      9      -4.3464      2.00000
     10      -4.3460      2.00000
     11      -4.3158      2.00000
     12      -4.2932      2.00000
     13      -4.2754      2.00000
     14      -4.2709      2.00000
     15      -4.2705      2.00000
     16      -4.2581      2.00000
     17      -4.2377      2.00000
     18      -4.2369      2.00000
     19      -4.2363      2.00000
     20      -4.2355      2.00000
     21      -4.2191      2.00000
     22      -4.2189      2.00000
     23      -4.1980      2.00000
     24      -4.1953      2.00000
     25      -4.1600      2.00000
     26      -4.1565      2.00000
     27      -4.1388      2.00000
     28      -4.0833      2.00000
     29      -4.0804      2.00000
     30      -3.9533      2.00000
     31      -3.9470      2.00000
     32      -3.9468      2.00000
     33      -3.9187      2.00000
     34      -3.9168      2.00000
     35      -3.9162      2.00000
     36      -3.9073      2.00000
     37      -3.9063      2.00000
     38      -3.8854      2.00000
     39      -3.8775      2.00000
     40      -3.8770      2.00000
     41      -3.8760      2.00000
     42      -3.8667      2.00000
     43      -3.8665      2.00000
     44      -3.8252      2.00000
     45      -3.8251      2.00000
     46      -3.6288      2.00000
     47      -3.6022      2.00000
     48      -3.6015      2.00000
     49      -2.6835      2.00000
     50      -2.6757      2.00000
     51      -2.5883      2.00000
     52      -2.0320      2.00000
     53      -2.0224      2.00000
     54      -1.2876      2.00000
     55      -1.2874      2.00000
     56      -1.1549      2.00000
     57      -0.8319      2.00000
     58      -0.8288      2.00000
     59      -0.8276      2.00000
     60      -0.4706      2.00000
     61      -0.4606      2.00000
     62       0.0727      2.00000
     63       0.0776      2.00000
     64       0.4114      2.00000
     65       0.4246      2.00000
     66       0.4310      2.00000
     67       0.5262      2.00000
     68       0.7025      2.00000
     69       0.7029      2.00000
     70       0.7754      2.00000
     71       0.7761      2.00000
     72       1.5115      2.00000
     73       6.0156      0.00000
     74       6.1674      0.00000
     75       6.1681      0.00000
     76       6.3139      0.00000
     77       7.0560      0.00000
     78       7.0706      0.00000
     79       7.1471      0.00000
     80       7.1505      0.00000
     81       7.3144      0.00000
     82       7.3202      0.00000
     83       7.4232      0.00000
     84       7.4240      0.00000
     85       7.8025      0.00000
     86       7.8077      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1     -10.6193      2.00000
      2     -10.4758      2.00000
      3     -10.4711      2.00000
      4     -10.1603      2.00000
      5     -10.1577      2.00000
      6      -9.9890      2.00000
      7      -9.9881      2.00000
      8      -9.9871      2.00000
      9      -4.3468      2.00000
     10      -4.3452      2.00000
     11      -4.3165      2.00000
     12      -4.2921      2.00000
     13      -4.2757      2.00000
     14      -4.2717      2.00000
     15      -4.2704      2.00000
     16      -4.2572      2.00000
     17      -4.2379      2.00000
     18      -4.2368      2.00000
     19      -4.2366      2.00000
     20      -4.2331      2.00000
     21      -4.2219      2.00000
     22      -4.2186      2.00000
     23      -4.1990      2.00000
     24      -4.1961      2.00000
     25      -4.1591      2.00000
     26      -4.1572      2.00000
     27      -4.1377      2.00000
     28      -4.0827      2.00000
     29      -4.0811      2.00000
     30      -3.9538      2.00000
     31      -3.9475      2.00000
     32      -3.9471      2.00000
     33      -3.9188      2.00000
     34      -3.9169      2.00000
     35      -3.9159      2.00000
     36      -3.9073      2.00000
     37      -3.9062      2.00000
     38      -3.8854      2.00000
     39      -3.8774      2.00000
     40      -3.8768      2.00000
     41      -3.8763      2.00000
     42      -3.8673      2.00000
     43      -3.8660      2.00000
     44      -3.8258      2.00000
     45      -3.8232      2.00000
     46      -3.6291      2.00000
     47      -3.6022      2.00000
     48      -3.6012      2.00000
     49      -2.6816      2.00000
     50      -2.6737      2.00000
     51      -2.5907      2.00000
     52      -2.0282      2.00000
     53      -2.0204      2.00000
     54      -1.2907      2.00000
     55      -1.2853      2.00000
     56      -1.1564      2.00000
     57      -0.8363      2.00000
     58      -0.8308      2.00000
     59      -0.8288      2.00000
     60      -0.4694      2.00000
     61      -0.4600      2.00000
     62       0.0750      2.00000
     63       0.0785      2.00000
     64       0.4129      2.00000
     65       0.4225      2.00000
     66       0.4283      2.00000
     67       0.5254      2.00000
     68       0.6993      2.00000
     69       0.7034      2.00000
     70       0.7725      2.00000
     71       0.7809      2.00000
     72       1.5135      2.00000
     73       6.0162      0.00000
     74       6.1681      0.00000
     75       6.1717      0.00000
     76       6.3178      0.00000
     77       7.0551      0.00000
     78       7.0700      0.00000
     79       7.1426      0.00000
     80       7.1528      0.00000
     81       7.3142      0.00000
     82       7.3209      0.00000
     83       7.4216      0.00000
     84       7.4241      0.00000
     85       7.8031      0.00000
     86       7.8110      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1     -10.6198      2.00000
      2     -10.4760      2.00000
      3     -10.4712      2.00000
      4     -10.1598      2.00000
      5     -10.1572      2.00000
      6      -9.9891      2.00000
      7      -9.9881      2.00000
      8      -9.9872      2.00000
      9      -4.3471      2.00000
     10      -4.3455      2.00000
     11      -4.3151      2.00000
     12      -4.2945      2.00000
     13      -4.2757      2.00000
     14      -4.2710      2.00000
     15      -4.2696      2.00000
     16      -4.2586      2.00000
     17      -4.2397      2.00000
     18      -4.2367      2.00000
     19      -4.2361      2.00000
     20      -4.2353      2.00000
     21      -4.2196      2.00000
     22      -4.2160      2.00000
     23      -4.1974      2.00000
     24      -4.1941      2.00000
     25      -4.1593      2.00000
     26      -4.1571      2.00000
     27      -4.1401      2.00000
     28      -4.0826      2.00000
     29      -4.0810      2.00000
     30      -3.9530      2.00000
     31      -3.9467      2.00000
     32      -3.9462      2.00000
     33      -3.9187      2.00000
     34      -3.9168      2.00000
     35      -3.9158      2.00000
     36      -3.9075      2.00000
     37      -3.9064      2.00000
     38      -3.8853      2.00000
     39      -3.8774      2.00000
     40      -3.8768      2.00000
     41      -3.8762      2.00000
     42      -3.8673      2.00000
     43      -3.8660      2.00000
     44      -3.8272      2.00000
     45      -3.8246      2.00000
     46      -3.6285      2.00000
     47      -3.6024      2.00000
     48      -3.6014      2.00000
     49      -2.6855      2.00000
     50      -2.6776      2.00000
     51      -2.5858      2.00000
     52      -2.0338      2.00000
     53      -2.0263      2.00000
     54      -1.2897      2.00000
     55      -1.2844      2.00000
     56      -1.1535      2.00000
     57      -0.8295      2.00000
     58      -0.8288      2.00000
     59      -0.8221      2.00000
     60      -0.4712      2.00000
     61      -0.4619      2.00000
     62       0.0720      2.00000
     63       0.0752      2.00000
     64       0.4104      2.00000
     65       0.4267      2.00000
     66       0.4328      2.00000
     67       0.5272      2.00000
     68       0.7022      2.00000
     69       0.7067      2.00000
     70       0.7702      2.00000
     71       0.7781      2.00000
     72       1.5096      2.00000
     73       6.0151      0.00000
     74       6.1646      0.00000
     75       6.1678      0.00000
     76       6.3111      0.00000
     77       7.0549      0.00000
     78       7.0705      0.00000
     79       7.1448      0.00000
     80       7.1562      0.00000
     81       7.3141      0.00000
     82       7.3197      0.00000
     83       7.4226      0.00000
     84       7.4258      0.00000
     85       7.7988      0.00000
     86       7.8070      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1     -10.6198      2.00000
      2     -10.4760      2.00000
      3     -10.4712      2.00000
      4     -10.1598      2.00000
      5     -10.1572      2.00000
      6      -9.9891      2.00000
      7      -9.9881      2.00000
      8      -9.9872      2.00000
      9      -4.3471      2.00000
     10      -4.3455      2.00000
     11      -4.3151      2.00000
     12      -4.2945      2.00000
     13      -4.2757      2.00000
     14      -4.2710      2.00000
     15      -4.2696      2.00000
     16      -4.2586      2.00000
     17      -4.2397      2.00000
     18      -4.2367      2.00000
     19      -4.2361      2.00000
     20      -4.2353      2.00000
     21      -4.2196      2.00000
     22      -4.2160      2.00000
     23      -4.1974      2.00000
     24      -4.1941      2.00000
     25      -4.1593      2.00000
     26      -4.1571      2.00000
     27      -4.1401      2.00000
     28      -4.0826      2.00000
     29      -4.0810      2.00000
     30      -3.9530      2.00000
     31      -3.9467      2.00000
     32      -3.9462      2.00000
     33      -3.9187      2.00000
     34      -3.9168      2.00000
     35      -3.9158      2.00000
     36      -3.9075      2.00000
     37      -3.9064      2.00000
     38      -3.8853      2.00000
     39      -3.8774      2.00000
     40      -3.8768      2.00000
     41      -3.8762      2.00000
     42      -3.8673      2.00000
     43      -3.8660      2.00000
     44      -3.8272      2.00000
     45      -3.8246      2.00000
     46      -3.6285      2.00000
     47      -3.6024      2.00000
     48      -3.6014      2.00000
     49      -2.6855      2.00000
     50      -2.6776      2.00000
     51      -2.5858      2.00000
     52      -2.0338      2.00000
     53      -2.0263      2.00000
     54      -1.2897      2.00000
     55      -1.2844      2.00000
     56      -1.1535      2.00000
     57      -0.8295      2.00000
     58      -0.8288      2.00000
     59      -0.8221      2.00000
     60      -0.4712      2.00000
     61      -0.4619      2.00000
     62       0.0720      2.00000
     63       0.0752      2.00000
     64       0.4104      2.00000
     65       0.4267      2.00000
     66       0.4328      2.00000
     67       0.5272      2.00000
     68       0.7022      2.00000
     69       0.7067      2.00000
     70       0.7702      2.00000
     71       0.7781      2.00000
     72       1.5096      2.00000
     73       6.0151      0.00000
     74       6.1646      0.00000
     75       6.1678      0.00000
     76       6.3111      0.00000
     77       7.0549      0.00000
     78       7.0705      0.00000
     79       7.1448      0.00000
     80       7.1562      0.00000
     81       7.3141      0.00000
     82       7.3197      0.00000
     83       7.4226      0.00000
     84       7.4258      0.00000
     85       7.7988      0.00000
     86       7.8069      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1     -10.6196      2.00000
      2     -10.4738      2.00000
      3     -10.4731      2.00000
      4     -10.1588      2.00000
      5     -10.1587      2.00000
      6      -9.9898      2.00000
      7      -9.9881      2.00000
      8      -9.9863      2.00000
      9      -4.3466      2.00000
     10      -4.3459      2.00000
     11      -4.3160      2.00000
     12      -4.2932      2.00000
     13      -4.2759      2.00000
     14      -4.2707      2.00000
     15      -4.2705      2.00000
     16      -4.2580      2.00000
     17      -4.2375      2.00000
     18      -4.2368      2.00000
     19      -4.2363      2.00000
     20      -4.2352      2.00000
     21      -4.2191      2.00000
     22      -4.2190      2.00000
     23      -4.1967      2.00000
     24      -4.1967      2.00000
     25      -4.1582      2.00000
     26      -4.1580      2.00000
     27      -4.1391      2.00000
     28      -4.0819      2.00000
     29      -4.0817      2.00000
     30      -3.9534      2.00000
     31      -3.9469      2.00000
     32      -3.9468      2.00000
     33      -3.9187      2.00000
     34      -3.9169      2.00000
     35      -3.9160      2.00000
     36      -3.9069      2.00000
     37      -3.9067      2.00000
     38      -3.8856      2.00000
     39      -3.8772      2.00000
     40      -3.8767      2.00000
     41      -3.8763      2.00000
     42      -3.8668      2.00000
     43      -3.8665      2.00000
     44      -3.8252      2.00000
     45      -3.8251      2.00000
     46      -3.6288      2.00000
     47      -3.6018      2.00000
     48      -3.6018      2.00000
     49      -2.6796      2.00000
     50      -2.6795      2.00000
     51      -2.5884      2.00000
     52      -2.0273      2.00000
     53      -2.0271      2.00000
     54      -1.2913      2.00000
     55      -1.2838      2.00000
     56      -1.1549      2.00000
     57      -0.8301      2.00000
     58      -0.8299      2.00000
     59      -0.8282      2.00000
     60      -0.4657      2.00000
     61      -0.4654      2.00000
     62       0.0750      2.00000
     63       0.0751      2.00000
     64       0.4115      2.00000
     65       0.4274      2.00000
     66       0.4280      2.00000
     67       0.5264      2.00000
     68       0.6998      2.00000
     69       0.7062      2.00000
     70       0.7739      2.00000
     71       0.7769      2.00000
     72       1.5115      2.00000
     73       6.0156      0.00000
     74       6.1670      0.00000
     75       6.1695      0.00000
     76       6.3146      0.00000
     77       7.0615      0.00000
     78       7.0630      0.00000
     79       7.1488      0.00000
     80       7.1491      0.00000
     81       7.3167      0.00000
     82       7.3176      0.00000
     83       7.4226      0.00000
     84       7.4251      0.00000
     85       7.8048      0.00000
     86       7.8049      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
 40.260  46.237   0.000   0.000  -0.000   0.001   0.001  -0.000
 46.237  53.104   0.001   0.001  -0.000   0.001   0.001  -0.000
  0.000   0.001   8.380   0.000  -0.000  11.357   0.000  -0.000
  0.000   0.001   0.000   8.380  -0.000   0.000  11.357  -0.000
 -0.000  -0.000  -0.000  -0.000   8.380  -0.000  -0.000  11.357
  0.001   0.001  11.357   0.000  -0.000  15.412   0.000  -0.000
  0.001   0.001   0.000  11.357  -0.000   0.000  15.412  -0.000
 -0.000  -0.000  -0.000  -0.000  11.357  -0.000  -0.000  15.412
 total augmentation occupancy for first ion, spin component:            1
 11.050  -6.765   0.034   0.034  -0.002  -0.018  -0.017   0.001
 -6.765   4.786  -0.026  -0.026   0.001   0.013   0.013  -0.001
  0.034  -0.026   3.743   0.000  -0.024  -1.075  -0.000   0.013
  0.034  -0.026   0.000   3.743  -0.024  -0.000  -1.075   0.013
 -0.002   0.001  -0.024  -0.024   3.743   0.013   0.013  -1.075
 -0.018   0.013  -1.075  -0.000   0.013   0.358   0.000  -0.006
 -0.017   0.013  -0.000  -1.075   0.013   0.000   0.358  -0.006
  0.001  -0.001   0.013   0.013  -1.075  -0.006  -0.006   0.358


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


    CHARGE:  cpu time      0.2774: real time      0.2770
    FORLOC:  cpu time      0.0094: real time      0.0094
    FORNL :  cpu time      2.0951: real time      2.0934
    STRESS:  cpu time      3.2822: real time      3.2792
    FORCOR:  cpu time      0.0332: real time      0.0332
    FORHAR:  cpu time      0.0086: real time      0.0086
    MIXING:  cpu time      0.0534: real time      0.0534
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   558.83800   558.83800   558.83800
  Ewald   -3314.11648 -3314.19115 -3314.19115    -4.96441     0.02920    -4.96441
  Hartree  1840.65136  1840.61836  1840.61836    -2.29016     0.00524    -2.29021
  E(xc)    -747.99635  -747.99645  -747.99645    -0.00863     0.00002    -0.00863
  Local     -50.19509   -50.08992   -50.08991     7.05846    -0.03052     7.05852
  n-local   316.62545   316.62399   316.62395    -0.06031     0.00110    -0.06032
  augment   185.50326   185.50372   185.50372     0.01383    -0.00124     0.01383
  Kinetic  1210.53486  1210.53635  1210.53636     0.18268     0.00031     0.18268
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.15499    -0.15710    -0.15712    -0.06853     0.00411    -0.06853
  in kB      -0.76699    -0.77743    -0.77752    -0.33916     0.02035    -0.33914
  external pressure =       -0.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      323.76
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.450000000  5.450000000    -0.091743119  0.091743119  0.091743119
     5.450000000  0.000000000  5.450000000     0.091743119 -0.091743119  0.091743119
     5.450000000  5.450000000  0.000000000     0.091743119  0.091743119 -0.091743119

  length of vectors
     7.707463915  7.707463915  7.707463915     0.158903744  0.158903744  0.158903744


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.709E-01 0.216E+01 0.216E+01   0.722E-01 -.218E+01 -.218E+01   0.307E-02 -.102E+00 -.102E+00   0.709E-04 -.645E-03 -.512E-03
   -.479E-03 -.548E+00 -.548E+00   -.768E-13 0.520E+00 0.520E+00   0.460E-03 0.496E-01 0.495E-01   0.660E-04 0.485E-03 0.346E-03
   -.342E+00 0.970E-01 -.206E+00   0.327E+00 -.101E+00 0.193E+00   0.257E-01 0.606E-02 0.238E-01   0.269E-03 -.202E-03 0.480E-04
   0.342E+00 -.207E+00 0.970E-01   -.327E+00 0.193E+00 -.101E+00   -.256E-01 0.239E-01 0.601E-02   -.360E-03 0.234E-03 -.890E-04
   -.342E+00 -.206E+00 0.968E-01   0.327E+00 0.193E+00 -.101E+00   0.257E-01 0.239E-01 0.611E-02   0.269E-03 0.186E-03 -.125E-04
   0.342E+00 0.971E-01 -.207E+00   -.327E+00 -.101E+00 0.193E+00   -.257E-01 0.596E-02 0.239E-01   -.364E-03 -.203E-03 0.163E-03
   0.283E-04 0.135E+00 0.135E+00   -.391E-13 -.134E+00 -.134E+00   -.321E-04 -.175E-02 -.175E-02   0.196E-05 -.818E-04 -.187E-03
   0.115E-03 -.948E-01 -.949E-01   -.682E-13 0.948E-01 0.948E-01   -.347E-04 -.697E-04 -.387E-04   -.144E-04 0.631E-04 0.168E-03
   -.223E+01 -.130E+01 -.130E+01   0.220E+01 0.130E+01 0.130E+01   0.551E-01 0.368E-01 0.368E-01   0.751E-03 0.187E-03 0.797E-04
   0.228E+01 -.131E+01 -.131E+01   -.226E+01 0.131E+01 0.131E+01   -.537E-01 0.344E-01 0.344E-01   -.671E-03 0.260E-03 0.156E-03
   0.121E-01 0.935E+00 0.959E+00   -.122E-01 -.913E+00 -.936E+00   -.173E-03 -.183E-01 -.193E-01   0.311E-04 -.716E-03 -.596E-03
   -.374E-02 -.343E+00 -.348E+00   0.349E-02 0.340E+00 0.345E+00   0.162E-03 0.204E-02 0.216E-02   0.557E-04 0.682E-03 0.552E-03
   0.122E-01 0.959E+00 0.935E+00   -.122E-01 -.936E+00 -.913E+00   -.152E-03 -.193E-01 -.183E-01   -.108E-03 -.640E-03 -.730E-03
   -.364E-02 -.348E+00 -.343E+00   0.349E-02 0.345E+00 0.340E+00   0.178E-03 0.214E-02 0.207E-02   -.608E-04 0.545E-03 0.644E-03
   -.309E+00 -.378E-01 -.378E-01   0.306E+00 0.378E-01 0.378E-01   0.202E-02 -.598E-06 0.160E-05   0.591E-03 0.623E-04 0.149E-03
   0.309E+00 -.359E-01 -.360E-01   -.305E+00 0.361E-01 0.361E-01   -.223E-02 0.282E-05 -.219E-05   -.529E-03 -.122E-03 -.145E-04
 -----------------------------------------------------------------------------------------------
   -.479E-02 -.437E-01 -.438E-01   0.245E-13 -.440E-14 0.101E-14   0.483E-02 0.436E-01 0.437E-01   -.248E-05 0.934E-04 0.163E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.36250      1.37664      1.37664         0.004407     -0.120164     -0.120094
      1.36250      4.08750      4.08750         0.000044      0.022319      0.022299
      4.08750      1.36250      4.08750         0.011794      0.001384      0.010493
      4.08750      4.08750      6.81250        -0.011840      0.010484      0.001454
      4.08750      4.08750      1.36250         0.011814      0.010533      0.001434
      4.08750      6.81250      4.08750        -0.011807      0.001414      0.010440
      6.81250      4.08750      4.08750        -0.000004     -0.001289     -0.001358
      6.81250      6.81250      6.81250         0.000063      0.000046      0.000064
      0.00000      0.00000      0.00000         0.030733      0.033841      0.033835
      0.00000      2.72500      2.72500        -0.034616      0.036877      0.036872
      2.72500      0.00000      2.72500        -0.000267      0.002833      0.002581
      2.72500      2.72500      5.45000        -0.000034     -0.000478     -0.000503
      2.72500      2.72500      0.00000        -0.000270      0.002585      0.002835
      2.72500      5.45000      2.72500        -0.000037     -0.000502     -0.000479
      5.45000      2.72500      2.72500        -0.000542      0.000064      0.000067
      5.45000      5.45000      5.45000         0.000563      0.000055      0.000058
 -----------------------------------------------------------------------------------
    total drift:                                0.000038      0.000040      0.000042


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.79615594 eV

  energy  without entropy=      -54.79615594  energy(sigma->0) =      -54.79615594
 


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


    POTLOK:  cpu time      0.9551: real time      0.9542


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


     LOOP+:  cpu time     64.8641: real time     64.9254
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   424658. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      40783. kBytes
   fftplans                                :      59784. kBytes
   grid                                    :     106617. kBytes
   one-center                              :        248. kBytes
   wavefun                                 :     187226. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       73.245
                            User time (sec):       70.696
                          System time (sec):        2.549
                         Elapsed time (sec):       73.976
  
                   Maximum memory used (kb):     1915296.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       586122
                          Major page faults:          793
                 Voluntary context switches:         9175
