 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  0.125  0.125  0.125-  11 2.36  13 2.36  10 2.36   9 2.38
   2  0.625  0.125  0.125-   9 2.34  10 2.36  12 2.36  14 2.36
   3  0.125  0.625  0.125-  11 2.36  15 2.36  12 2.36   9 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-  13 2.36  15 2.36  14 2.36   9 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  0.997  0.000  0.000-   2 2.34   3 2.36   5 2.36   1 2.38
  10  0.500  0.000  0.000-   2 2.36   4 2.36   6 2.36   1 2.36
  11  0.000  0.500  0.000-   1 2.36   3 2.36   7 2.36   4 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-   1 2.36   5 2.36   7 2.36   6 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)
     0.125000000  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
     0.997405113  0.000000000  1.000000000
     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) 
   0.12500000  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
   0.99740511  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  1.36250000  1.36250000
   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  5.43585786  5.43585786
   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         20377 (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      0.0167: real time      0.0167


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




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


    POTLOK:  cpu time      0.0650: real time      0.0654
    SETDIJ:  cpu time      0.9046: real time      0.9036
     EDDAV:  cpu time      2.6980: real time      2.8003
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.6682: real time      3.7700

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.1373569E+04  (-0.6654068E+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  =     -9942.44211947
  -Hartree energ DENC   =     -5572.12225098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       553.92935190
  PAW double counting   =     13381.70627085   -14776.70468882
  entropy T*S    EENTRO =        -0.00553305
  eigenvalues    EBANDS =       965.14061607
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1373.56869195 eV

  energy without entropy =     1373.57422500  energy(sigma->0) =     1373.57145848


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




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


     EDDAV:  cpu time      2.4032: real time      2.4008
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.4041: real time      2.4017

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.1188208E+04  (-0.1142959E+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  =     -9942.44211947
  -Hartree energ DENC   =     -5572.12225098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       553.92935190
  PAW double counting   =     13381.70627085   -14776.70468882
  entropy T*S    EENTRO =        -0.00260355
  eigenvalues    EBANDS =      -223.07022191
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       185.36078347 eV

  energy without entropy =      185.36338702  energy(sigma->0) =      185.36208525


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




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


     EDDAV:  cpu time      2.5871: real time      2.5847
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.5878: real time      2.5855

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.2269956E+03  (-0.2192616E+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  =     -9942.44211947
  -Hartree energ DENC   =     -5572.12225098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       553.92935190
  PAW double counting   =     13381.70627085   -14776.70468882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -450.06843843
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.63482950 eV

  energy without entropy =      -41.63482950  energy(sigma->0) =      -41.63482950


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




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


     EDDAV:  cpu time      2.6973: real time      2.6948
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.6982: real time      2.6956

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.1620908E+02  (-0.1609582E+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  =     -9942.44211947
  -Hartree energ DENC   =     -5572.12225098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       553.92935190
  PAW double counting   =     13381.70627085   -14776.70468882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -466.27751614
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -57.84390721 eV

  energy without entropy =      -57.84390721  energy(sigma->0) =      -57.84390721


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




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


     EDDAV:  cpu time      2.6633: real time      2.6609
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.2599: real time      0.2596
    MIXING:  cpu time      0.0473: real time      0.0472
    --------------------------------------------
      LOOP:  cpu time      2.9714: real time      2.9685

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.3686160E+00  (-0.3676905E+00)
 number of electron     144.0000048 magnetization 
 augmentation part       57.0802670 magnetization 

 Broyden mixing:
  rms(total) = 0.18809E+01    rms(broyden)= 0.18809E+01
  rms(prec ) = 0.23886E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.44211947
  -Hartree energ DENC   =     -5572.12225098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       553.92935190
  PAW double counting   =     13381.70627085   -14776.70468882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -466.64613216
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.21252323 eV

  energy without entropy =      -58.21252323  energy(sigma->0) =      -58.21252323


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




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


    POTLOK:  cpu time      0.0288: real time      0.0287
    SETDIJ:  cpu time      0.9269: real time      0.9262
     EDDAV:  cpu time      3.4059: real time      3.4026
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2429: real time      0.2426
    MIXING:  cpu time      0.0413: real time      0.0413
    --------------------------------------------
      LOOP:  cpu time      4.6467: real time      4.6423

 eigenvalue-minimisations  :  3758
 total energy-change (2. order) : 0.3530538E+01  (-0.7371867E+00)
 number of electron     144.0000049 magnetization 
 augmentation part       57.8733929 magnetization 

 Broyden mixing:
  rms(total) = 0.14400E+01    rms(broyden)= 0.14400E+01
  rms(prec ) = 0.15609E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3103
  2.3103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.44211947
  -Hartree energ DENC   =     -5521.02385765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       553.94973675
  PAW double counting   =     14404.47853552   -15780.46645308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -533.24487301
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.68198549 eV

  energy without entropy =      -54.68198549  energy(sigma->0) =      -54.68198549


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




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


    POTLOK:  cpu time      0.0294: real time      0.0294
    SETDIJ:  cpu time      0.9226: real time      0.9217
     EDDAV:  cpu time      2.6747: real time      2.6721
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2241: real time      0.2239
    MIXING:  cpu time      0.0407: real time      0.0406
    --------------------------------------------
      LOOP:  cpu time      3.8922: real time      3.8884

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2245200E+00  (-0.9493465E+00)
 number of electron     144.0000049 magnetization 
 augmentation part       57.9487040 magnetization 

 Broyden mixing:
  rms(total) = 0.65571E+00    rms(broyden)= 0.65571E+00
  rms(prec ) = 0.72579E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7218
  0.9685  2.4752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.44211947
  -Hartree energ DENC   =     -5528.78828875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       556.10841220
  PAW double counting   =     16014.03348620   -17409.09929289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -508.78574827
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.90650554 eV

  energy without entropy =      -54.90650554  energy(sigma->0) =      -54.90650554


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




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


    POTLOK:  cpu time      0.0243: real time      0.0243
    SETDIJ:  cpu time      0.9238: real time      0.9230
     EDDAV:  cpu time      2.8517: real time      2.8490
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.2224: real time      0.2222
    MIXING:  cpu time      0.0406: real time      0.0406
    --------------------------------------------
      LOOP:  cpu time      4.0637: real time      4.0600

 eigenvalue-minimisations  :  3022
 total energy-change (2. order) : 0.1165619E+00  (-0.7930937E-01)
 number of electron     144.0000049 magnetization 
 augmentation part       57.8073849 magnetization 

 Broyden mixing:
  rms(total) = 0.24652E+00    rms(broyden)= 0.24652E+00
  rms(prec ) = 0.26408E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5918
  2.4521  1.1616  1.1616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.44211947
  -Hartree energ DENC   =     -5527.46734583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.69640611
  PAW double counting   =     16676.32827820   -18076.28817561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.68403247
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.78994361 eV

  energy without entropy =      -54.78994361  energy(sigma->0) =      -54.78994361


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




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


    POTLOK:  cpu time      0.0244: real time      0.0245
    SETDIJ:  cpu time      0.9227: real time      0.9218
     EDDAV:  cpu time      2.8659: real time      2.8635
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2239: real time      0.2237
    MIXING:  cpu time      0.0412: real time      0.0412
    --------------------------------------------
      LOOP:  cpu time      4.0789: real time      4.0755

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.4610092E-02  (-0.1277361E-01)
 number of electron     144.0000049 magnetization 
 augmentation part       57.8569105 magnetization 

 Broyden mixing:
  rms(total) = 0.54738E-01    rms(broyden)= 0.54738E-01
  rms(prec ) = 0.56770E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3307
  2.3433  1.1237  1.1237  0.7320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.44211947
  -Hartree energ DENC   =     -5519.96324531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.58522185
  PAW double counting   =     17244.98592491   -18643.95297984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -513.07440129
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79455371 eV

  energy without entropy =      -54.79455371  energy(sigma->0) =      -54.79455371


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




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


    POTLOK:  cpu time      0.0242: real time      0.0242
    SETDIJ:  cpu time      0.9237: real time      0.9228
     EDDAV:  cpu time      2.7136: real time      2.7111
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.2228: real time      0.2225
    MIXING:  cpu time      0.0413: real time      0.0413
    --------------------------------------------
      LOOP:  cpu time      3.9265: real time      3.9228

 eigenvalue-minimisations  :  2828
 total energy-change (2. order) :-0.9371178E-03  (-0.9663986E-03)
 number of electron     144.0000049 magnetization 
 augmentation part       57.8465182 magnetization 

 Broyden mixing:
  rms(total) = 0.34272E-01    rms(broyden)= 0.34272E-01
  rms(prec ) = 0.36800E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2176
  2.3031  1.1303  1.1303  0.7621  0.7621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.44211947
  -Hartree energ DENC   =     -5521.04152550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.61173882
  PAW double counting   =     17175.24308867   -18574.48973496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.74398384
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79549082 eV

  energy without entropy =      -54.79549082  energy(sigma->0) =      -54.79549082


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




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


    POTLOK:  cpu time      0.0241: real time      0.0241
    SETDIJ:  cpu time      0.9235: real time      0.9227
     EDDAV:  cpu time      2.8490: real time      2.8464
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2222: real time      0.2220
    MIXING:  cpu time      0.0416: real time      0.0415
    --------------------------------------------
      LOOP:  cpu time      4.0613: real time      4.0575

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.6188813E-03  (-0.1111657E-03)
 number of electron     144.0000049 magnetization 
 augmentation part       57.8448466 magnetization 

 Broyden mixing:
  rms(total) = 0.17091E-01    rms(broyden)= 0.17091E-01
  rms(prec ) = 0.19482E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5999
  3.1195  2.4246  1.1846  1.0871  1.0871  0.6965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.44211947
  -Hartree energ DENC   =     -5521.53014670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.63359189
  PAW double counting   =     17137.57490695   -18536.85913726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -511.24025056
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79610970 eV

  energy without entropy =      -54.79610970  energy(sigma->0) =      -54.79610970


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




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


    POTLOK:  cpu time      0.0242: real time      0.0243
    SETDIJ:  cpu time      0.9219: real time      0.9211
     EDDAV:  cpu time      2.5440: real time      2.5417
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2229: real time      0.2226
    MIXING:  cpu time      0.0420: real time      0.0420
    --------------------------------------------
      LOOP:  cpu time      3.7560: real time      3.7525

 eigenvalue-minimisations  :  2598
 total energy-change (2. order) :-0.4661587E-03  (-0.8641618E-04)
 number of electron     144.0000049 magnetization 
 augmentation part       57.8451361 magnetization 

 Broyden mixing:
  rms(total) = 0.89739E-02    rms(broyden)= 0.89739E-02
  rms(prec ) = 0.92100E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4276
  2.8266  2.3430  1.2176  1.1029  1.1029  0.6999  0.6999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.44211947
  -Hartree energ DENC   =     -5521.94367619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.66299901
  PAW double counting   =     17114.31238054   -18513.68729319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.76591201
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79657586 eV

  energy without entropy =      -54.79657586  energy(sigma->0) =      -54.79657586


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




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


    POTLOK:  cpu time      0.0243: real time      0.0243
    SETDIJ:  cpu time      0.9226: real time      0.9217
     EDDAV:  cpu time      2.7157: real time      2.7130
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2231: real time      0.2228
    MIXING:  cpu time      0.0425: real time      0.0425
    --------------------------------------------
      LOOP:  cpu time      3.9290: real time      3.9252

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) : 0.2659951E-05  (-0.1136346E-04)
 number of electron     144.0000049 magnetization 
 augmentation part       57.8443122 magnetization 

 Broyden mixing:
  rms(total) = 0.23078E-02    rms(broyden)= 0.23078E-02
  rms(prec ) = 0.24979E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3747
  2.8524  2.3558  1.2403  1.1085  1.1085  0.8646  0.8646  0.6032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.44211947
  -Hartree energ DENC   =     -5521.87092930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.65798843
  PAW double counting   =     17123.73485417   -18523.12293431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.82047817
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79657320 eV

  energy without entropy =      -54.79657320  energy(sigma->0) =      -54.79657320


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




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


    POTLOK:  cpu time      0.0241: real time      0.0241
    SETDIJ:  cpu time      0.9238: real time      0.9230
     EDDAV:  cpu time      2.6641: real time      2.6616
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2224: real time      0.2222
    MIXING:  cpu time      0.0431: real time      0.0430
    --------------------------------------------
      LOOP:  cpu time      3.8784: real time      3.8748

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4512618E-05  (-0.2363719E-05)
 number of electron     144.0000049 magnetization 
 augmentation part       57.8442749 magnetization 

 Broyden mixing:
  rms(total) = 0.11747E-02    rms(broyden)= 0.11747E-02
  rms(prec ) = 0.12458E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4839
  3.1546  2.4174  2.0986  1.1245  1.1245  1.0531  1.0531  0.7221  0.6075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.44211947
  -Hartree energ DENC   =     -5521.86877258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.65590946
  PAW double counting   =     17122.79093705   -18522.15279839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.84677924
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79657772 eV

  energy without entropy =      -54.79657772  energy(sigma->0) =      -54.79657772


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




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


    POTLOK:  cpu time      0.0242: real time      0.0242
    SETDIJ:  cpu time      0.9225: real time      0.9217
     EDDAV:  cpu time      2.4514: real time      2.4490
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.2228: real time      0.2225
    MIXING:  cpu time      0.0435: real time      0.0435
    --------------------------------------------
      LOOP:  cpu time      3.6653: real time      3.6619

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.1526593E-05  (-0.6411658E-06)
 number of electron     144.0000049 magnetization 
 augmentation part       57.8443198 magnetization 

 Broyden mixing:
  rms(total) = 0.50375E-03    rms(broyden)= 0.50375E-03
  rms(prec ) = 0.59207E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4253
  3.1157  2.4764  2.2869  1.1216  1.1216  1.0595  1.0595  0.7022  0.7022  0.6076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.44211947
  -Hartree energ DENC   =     -5521.88976389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.65595502
  PAW double counting   =     17121.77693118   -18521.12988734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.83474020
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79657924 eV

  energy without entropy =      -54.79657924  energy(sigma->0) =      -54.79657924


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




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


    POTLOK:  cpu time      0.0241: real time      0.0240
    SETDIJ:  cpu time      0.9216: real time      0.9208
     EDDAV:  cpu time      1.7740: real time      1.7724
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7206: real time      2.7180

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.8108600E-07  (-0.6865949E-07)
 number of electron     144.0000049 magnetization 
 augmentation part       57.8443198 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       558.83800397
  Ewald energy   TEWEN  =     -9942.44211947
  -Hartree energ DENC   =     -5521.90230167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       555.65661699
  PAW double counting   =     17121.91052409   -18521.27056868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.81577603
  atomic energy  EATOM  =     16205.22904149
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.79657932 eV

  energy without entropy =      -54.79657932  energy(sigma->0) =      -54.79657932


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




 average (electrostatic) potential at core
  the test charge radii are     0.9698  0.9521
  (the norm of the test charge is              1.0000)
       1 -88.7279       2 -88.7740       3 -88.7510       4 -88.7509       5 -88.7511
       6 -88.7511       7 -88.7480       8 -88.7542       9 -36.4328      10 -36.4320
      11 -36.4249      12 -36.4393      13 -36.4248      14 -36.4393      15 -36.4321
      16 -36.4321
 
 
 
 E-fermi :   2.1361     XC(G=0):  -9.5098     alpha+bet : -7.8547

 val. band max:        1.8774288042   @ k =   0.0000   0.0000   0.0000
 cond. band min:       3.8781373231   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      2.0007085189
 Fermi energy:         2.1360631608

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0912      2.00000
      2     -10.2254      2.00000
      3     -10.2096      2.00000
      4     -10.2096      2.00000
      5     -10.1956      2.00000
      6      -9.9233      2.00000
      7      -9.9137      2.00000
      8      -9.9027      2.00000
      9      -4.3752      2.00000
     10      -4.3735      2.00000
     11      -4.3730      2.00000
     12      -4.3690      2.00000
     13      -4.3678      2.00000
     14      -4.3658      2.00000
     15      -4.2627      2.00000
     16      -4.2607      2.00000
     17      -4.2600      2.00000
     18      -4.2592      2.00000
     19      -4.2586      2.00000
     20      -4.2575      2.00000
     21      -4.2569      2.00000
     22      -4.2548      2.00000
     23      -4.0472      2.00000
     24      -4.0457      2.00000
     25      -4.0450      2.00000
     26      -4.0448      2.00000
     27      -4.0441      2.00000
     28      -4.0430      2.00000
     29      -3.9003      2.00000
     30      -3.9003      2.00000
     31      -3.8721      2.00000
     32      -3.8718      2.00000
     33      -3.8716      2.00000
     34      -3.8713      2.00000
     35      -3.8712      2.00000
     36      -3.8711      2.00000
     37      -3.8708      2.00000
     38      -3.8705      2.00000
     39      -3.8291      2.00000
     40      -3.8287      2.00000
     41      -3.8285      2.00000
     42      -3.7070      2.00000
     43      -3.7054      2.00000
     44      -3.7054      2.00000
     45      -3.7045      2.00000
     46      -3.6931      2.00000
     47      -3.6923      2.00000
     48      -3.6906      2.00000
     49      -3.2623      2.00000
     50      -3.2512      2.00000
     51      -3.2511      2.00000
     52      -3.2400      2.00000
     53      -2.5851      2.00000
     54      -2.5851      2.00000
     55      -2.5847      2.00000
     56      -0.2600      2.00000
     57      -0.2574      2.00000
     58      -0.2537      2.00000
     59      -0.2536      2.00000
     60      -0.2500      2.00000
     61      -0.2473      2.00000
     62       1.0331      2.00000
     63       1.0410      2.00000
     64       1.0413      2.00000
     65       1.0427      2.00000
     66       1.0483      2.00000
     67       1.0497      2.00000
     68       1.0499      2.00000
     69       1.0578      2.00000
     70       1.8730      2.00000
     71       1.8752      2.00000
     72       1.8774      2.00000
     73       3.8781      0.00000
     74       5.1300      0.00000
     75       5.1336      0.00000
     76       5.1337      0.00000
     77       5.1373      0.00000
     78       5.3257      0.00000
     79       5.3380      0.00000
     80       5.3503      0.00000
     81       5.9476      0.00000
     82       5.9476      0.00000
     83       5.9476      0.00000
     84       8.2850      0.00000
     85       8.2859      0.00000
     86       8.2875      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8978      2.00000
      2     -10.4607      2.00000
      3     -10.1556      2.00000
      4     -10.1435      2.00000
      5     -10.1346      2.00000
      6     -10.0052      2.00000
      7      -9.9962      2.00000
      8      -9.9846      2.00000
      9      -4.3594      2.00000
     10      -4.3349      2.00000
     11      -4.3337      2.00000
     12      -4.3198      2.00000
     13      -4.3185      2.00000
     14      -4.3182      2.00000
     15      -4.2777      2.00000
     16      -4.2765      2.00000
     17      -4.2648      2.00000
     18      -4.2623      2.00000
     19      -4.2610      2.00000
     20      -4.2088      2.00000
     21      -4.2073      2.00000
     22      -4.2067      2.00000
     23      -4.1973      2.00000
     24      -4.0992      2.00000
     25      -4.0982      2.00000
     26      -4.0973      2.00000
     27      -4.0624      2.00000
     28      -4.0611      2.00000
     29      -4.0607      2.00000
     30      -3.9841      2.00000
     31      -3.9834      2.00000
     32      -3.9827      2.00000
     33      -3.9024      2.00000
     34      -3.9020      2.00000
     35      -3.8882      2.00000
     36      -3.8877      2.00000
     37      -3.8673      2.00000
     38      -3.8663      2.00000
     39      -3.8662      2.00000
     40      -3.8476      2.00000
     41      -3.8468      2.00000
     42      -3.8463      2.00000
     43      -3.7445      2.00000
     44      -3.7440      2.00000
     45      -3.7409      2.00000
     46      -3.7234      2.00000
     47      -3.7226      2.00000
     48      -3.7202      2.00000
     49      -2.8129      2.00000
     50      -2.8086      2.00000
     51      -2.8025      2.00000
     52      -2.3811      2.00000
     53      -2.3785      2.00000
     54      -2.3764      2.00000
     55      -1.9305      2.00000
     56      -0.6069      2.00000
     57      -0.6004      2.00000
     58      -0.5961      2.00000
     59       0.0366      2.00000
     60       0.0409      2.00000
     61       0.0410      2.00000
     62       0.1058      2.00000
     63       0.1147      2.00000
     64       0.1198      2.00000
     65       0.2178      2.00000
     66       0.6791      2.00000
     67       0.6816      2.00000
     68       0.6833      2.00000
     69       1.2275      2.00000
     70       1.2316      2.00000
     71       1.6393      2.00000
     72       1.6422      2.00000
     73       4.9983      0.00000
     74       5.2547      0.00000
     75       5.8834      0.00000
     76       5.8936      0.00000
     77       5.8981      0.00000
     78       6.1088      0.00000
     79       6.1104      0.00000
     80       6.1131      0.00000
     81       6.9422      0.00000
     82       6.9436      0.00000
     83       6.9497      0.00000
     84       8.0902      0.00000
     85       8.0949      0.00000
     86       8.1070      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -10.8978      2.00000
      2     -10.4615      2.00000
      3     -10.1548      2.00000
      4     -10.1435      2.00000
      5     -10.1340      2.00000
      6     -10.0053      2.00000
      7      -9.9962      2.00000
      8      -9.9846      2.00000
      9      -4.3576      2.00000
     10      -4.3364      2.00000
     11      -4.3339      2.00000
     12      -4.3198      2.00000
     13      -4.3187      2.00000
     14      -4.3179      2.00000
     15      -4.2796      2.00000
     16      -4.2781      2.00000
     17      -4.2644      2.00000
     18      -4.2624      2.00000
     19      -4.2602      2.00000
     20      -4.2094      2.00000
     21      -4.2074      2.00000
     22      -4.2055      2.00000
     23      -4.1955      2.00000
     24      -4.1007      2.00000
     25      -4.0990      2.00000
     26      -4.0974      2.00000
     27      -4.0610      2.00000
     28      -4.0600      2.00000
     29      -4.0589      2.00000
     30      -3.9836      2.00000
     31      -3.9826      2.00000
     32      -3.9815      2.00000
     33      -3.9017      2.00000
     34      -3.9013      2.00000
     35      -3.8889      2.00000
     36      -3.8885      2.00000
     37      -3.8667      2.00000
     38      -3.8663      2.00000
     39      -3.8657      2.00000
     40      -3.8475      2.00000
     41      -3.8474      2.00000
     42      -3.8472      2.00000
     43      -3.7451      2.00000
     44      -3.7436      2.00000
     45      -3.7421      2.00000
     46      -3.7234      2.00000
     47      -3.7224      2.00000
     48      -3.7212      2.00000
     49      -2.8170      2.00000
     50      -2.8100      2.00000
     51      -2.8032      2.00000
     52      -2.3839      2.00000
     53      -2.3805      2.00000
     54      -2.3768      2.00000
     55      -1.9275      2.00000
     56      -0.6034      2.00000
     57      -0.5985      2.00000
     58      -0.5937      2.00000
     59       0.0343      2.00000
     60       0.0385      2.00000
     61       0.0426      2.00000
     62       0.1113      2.00000
     63       0.1168      2.00000
     64       0.1219      2.00000
     65       0.2201      2.00000
     66       0.6751      2.00000
     67       0.6787      2.00000
     68       0.6824      2.00000
     69       1.2266      2.00000
     70       1.2337      2.00000
     71       1.6378      2.00000
     72       1.6427      2.00000
     73       4.9975      0.00000
     74       5.2518      0.00000
     75       5.8803      0.00000
     76       5.8898      0.00000
     77       5.8986      0.00000
     78       6.1074      0.00000
     79       6.1108      0.00000
     80       6.1144      0.00000
     81       6.9428      0.00000
     82       6.9465      0.00000
     83       6.9501      0.00000
     84       8.0893      0.00000
     85       8.0940      0.00000
     86       8.1074      0.00000

 k-point     4 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1     -10.8978      2.00000
      2     -10.4615      2.00000
      3     -10.1548      2.00000
      4     -10.1435      2.00000
      5     -10.1340      2.00000
      6     -10.0053      2.00000
      7      -9.9962      2.00000
      8      -9.9846      2.00000
      9      -4.3576      2.00000
     10      -4.3364      2.00000
     11      -4.3339      2.00000
     12      -4.3198      2.00000
     13      -4.3187      2.00000
     14      -4.3179      2.00000
     15      -4.2796      2.00000
     16      -4.2781      2.00000
     17      -4.2644      2.00000
     18      -4.2624      2.00000
     19      -4.2602      2.00000
     20      -4.2095      2.00000
     21      -4.2074      2.00000
     22      -4.2055      2.00000
     23      -4.1955      2.00000
     24      -4.1007      2.00000
     25      -4.0990      2.00000
     26      -4.0974      2.00000
     27      -4.0610      2.00000
     28      -4.0600      2.00000
     29      -4.0589      2.00000
     30      -3.9836      2.00000
     31      -3.9826      2.00000
     32      -3.9815      2.00000
     33      -3.9017      2.00000
     34      -3.9013      2.00000
     35      -3.8889      2.00000
     36      -3.8885      2.00000
     37      -3.8667      2.00000
     38      -3.8663      2.00000
     39      -3.8657      2.00000
     40      -3.8475      2.00000
     41      -3.8474      2.00000
     42      -3.8472      2.00000
     43      -3.7451      2.00000
     44      -3.7436      2.00000
     45      -3.7421      2.00000
     46      -3.7234      2.00000
     47      -3.7224      2.00000
     48      -3.7212      2.00000
     49      -2.8170      2.00000
     50      -2.8100      2.00000
     51      -2.8032      2.00000
     52      -2.3840      2.00000
     53      -2.3805      2.00000
     54      -2.3768      2.00000
     55      -1.9275      2.00000
     56      -0.6034      2.00000
     57      -0.5985      2.00000
     58      -0.5937      2.00000
     59       0.0343      2.00000
     60       0.0385      2.00000
     61       0.0426      2.00000
     62       0.1113      2.00000
     63       0.1168      2.00000
     64       0.1219      2.00000
     65       0.2201      2.00000
     66       0.6751      2.00000
     67       0.6787      2.00000
     68       0.6825      2.00000
     69       1.2266      2.00000
     70       1.2337      2.00000
     71       1.6378      2.00000
     72       1.6427      2.00000
     73       4.9975      0.00000
     74       5.2518      0.00000
     75       5.8803      0.00000
     76       5.8898      0.00000
     77       5.8986      0.00000
     78       6.1074      0.00000
     79       6.1108      0.00000
     80       6.1144      0.00000
     81       6.9428      0.00000
     82       6.9465      0.00000
     83       6.9501      0.00000
     84       8.0890      0.00000
     85       8.0939      0.00000
     86       8.0973      0.00000

 k-point     5 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -10.8981      2.00000
      2     -10.4617      2.00000
      3     -10.1548      2.00000
      4     -10.1435      2.00000
      5     -10.1341      2.00000
      6     -10.0051      2.00000
      7      -9.9962      2.00000
      8      -9.9843      2.00000
      9      -4.3560      2.00000
     10      -4.3372      2.00000
     11      -4.3355      2.00000
     12      -4.3195      2.00000
     13      -4.3187      2.00000
     14      -4.3184      2.00000
     15      -4.2799      2.00000
     16      -4.2794      2.00000
     17      -4.2634      2.00000
     18      -4.2625      2.00000
     19      -4.2593      2.00000
     20      -4.2088      2.00000
     21      -4.2081      2.00000
     22      -4.2064      2.00000
     23      -4.1935      2.00000
     24      -4.1006      2.00000
     25      -4.0993      2.00000
     26      -4.0985      2.00000
     27      -4.0594      2.00000
     28      -4.0589      2.00000
     29      -4.0580      2.00000
     30      -3.9822      2.00000
     31      -3.9817      2.00000
     32      -3.9810      2.00000
     33      -3.9023      2.00000
     34      -3.9020      2.00000
     35      -3.8877      2.00000
     36      -3.8876      2.00000
     37      -3.8677      2.00000
     38      -3.8667      2.00000
     39      -3.8666      2.00000
     40      -3.8476      2.00000
     41      -3.8468      2.00000
     42      -3.8463      2.00000
     43      -3.7465      2.00000
     44      -3.7433      2.00000
     45      -3.7427      2.00000
     46      -3.7243      2.00000
     47      -3.7222      2.00000
     48      -3.7215      2.00000
     49      -2.8175      2.00000
     50      -2.8117      2.00000
     51      -2.8073      2.00000
     52      -2.3843      2.00000
     53      -2.3824      2.00000
     54      -2.3798      2.00000
     55      -1.9243      2.00000
     56      -0.6009      2.00000
     57      -0.5966      2.00000
     58      -0.5902      2.00000
     59       0.0356      2.00000
     60       0.0360      2.00000
     61       0.0402      2.00000
     62       0.1137      2.00000
     63       0.1189      2.00000
     64       0.1269      2.00000
     65       0.2228      2.00000
     66       0.6744      2.00000
     67       0.6759      2.00000
     68       0.6786      2.00000
     69       1.2284      2.00000
     70       1.2326      2.00000
     71       1.6384      2.00000
     72       1.6412      2.00000
     73       4.9963      0.00000
     74       5.2492      0.00000
     75       5.8810      0.00000
     76       5.8853      0.00000
     77       5.8960      0.00000
     78       6.1088      0.00000
     79       6.1115      0.00000
     80       6.1129      0.00000
     81       6.9432      0.00000
     82       6.9494      0.00000
     83       6.9507      0.00000
     84       8.0818      0.00000
     85       8.0919      0.00000
     86       8.0977      0.00000

 k-point     6 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -10.8333      2.00000
      2     -10.2574      2.00000
      3     -10.2376      2.00000
      4     -10.2279      2.00000
      5     -10.2278      2.00000
      6     -10.2114      2.00000
      7      -9.9163      2.00000
      8      -9.9017      2.00000
      9      -4.3978      2.00000
     10      -4.3922      2.00000
     11      -4.3048      2.00000
     12      -4.3023      2.00000
     13      -4.2703      2.00000
     14      -4.2700      2.00000
     15      -4.2552      2.00000
     16      -4.2534      2.00000
     17      -4.2522      2.00000
     18      -4.2502      2.00000
     19      -4.2335      2.00000
     20      -4.2313      2.00000
     21      -4.2292      2.00000
     22      -4.2269      2.00000
     23      -4.1454      2.00000
     24      -4.1429      2.00000
     25      -4.0918      2.00000
     26      -4.0915      2.00000
     27      -4.0393      2.00000
     28      -4.0382      2.00000
     29      -4.0358      2.00000
     30      -4.0348      2.00000
     31      -4.0057      2.00000
     32      -4.0056      2.00000
     33      -3.9242      2.00000
     34      -3.9066      2.00000
     35      -3.9030      2.00000
     36      -3.9024      2.00000
     37      -3.9019      2.00000
     38      -3.9016      2.00000
     39      -3.8811      2.00000
     40      -3.8773      2.00000
     41      -3.8771      2.00000
     42      -3.8464      2.00000
     43      -3.8376      2.00000
     44      -3.8361      2.00000
     45      -3.8354      2.00000
     46      -3.8340      2.00000
     47      -3.5660      2.00000
     48      -3.5655      2.00000
     49      -2.5902      2.00000
     50      -2.5899      2.00000
     51      -2.3896      2.00000
     52      -2.3824      2.00000
     53      -2.3817      2.00000
     54      -2.3741      2.00000
     55      -1.5487      2.00000
     56      -0.6376      2.00000
     57      -0.6316      2.00000
     58      -0.6267      2.00000
     59      -0.6258      2.00000
     60      -0.0684      2.00000
     61      -0.0663      2.00000
     62      -0.0585      2.00000
     63      -0.0564      2.00000
     64       0.2024      2.00000
     65       0.2042      2.00000
     66       0.3108      2.00000
     67       1.0101      2.00000
     68       1.0151      2.00000
     69       1.0217      2.00000
     70       1.0266      2.00000
     71       1.2345      2.00000
     72       1.2371      2.00000
     73       5.5852      0.00000
     74       5.8537      0.00000
     75       6.2424      0.00000
     76       6.2453      0.00000
     77       6.2486      0.00000
     78       6.2515      0.00000
     79       6.3194      0.00000
     80       6.7374      0.00000
     81       6.7513      0.00000
     82       7.1632      0.00000
     83       7.1635      0.00000
     84       7.1953      0.00000
     85       8.3568      0.00000
     86       8.3606      0.00000

 k-point     7 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -10.8333      2.00000
      2     -10.2573      2.00000
      3     -10.2378      2.00000
      4     -10.2278      2.00000
      5     -10.2278      2.00000
      6     -10.2115      2.00000
      7      -9.9096      2.00000
      8      -9.9082      2.00000
      9      -4.3966      2.00000
     10      -4.3933      2.00000
     11      -4.3035      2.00000
     12      -4.3035      2.00000
     13      -4.2702      2.00000
     14      -4.2700      2.00000
     15      -4.2559      2.00000
     16      -4.2528      2.00000
     17      -4.2526      2.00000
     18      -4.2498      2.00000
     19      -4.2319      2.00000
     20      -4.2304      2.00000
     21      -4.2298      2.00000
     22      -4.2287      2.00000
     23      -4.1447      2.00000
     24      -4.1440      2.00000
     25      -4.0920      2.00000
     26      -4.0914      2.00000
     27      -4.0388      2.00000
     28      -4.0373      2.00000
     29      -4.0366      2.00000
     30      -4.0348      2.00000
     31      -4.0057      2.00000
     32      -4.0056      2.00000
     33      -3.9243      2.00000
     34      -3.9066      2.00000
     35      -3.9033      2.00000
     36      -3.9022      2.00000
     37      -3.9019      2.00000
     38      -3.9016      2.00000
     39      -3.8810      2.00000
     40      -3.8776      2.00000
     41      -3.8767      2.00000
     42      -3.8464      2.00000
     43      -3.8365      2.00000
     44      -3.8361      2.00000
     45      -3.8354      2.00000
     46      -3.8352      2.00000
     47      -3.5657      2.00000
     48      -3.5657      2.00000
     49      -2.5900      2.00000
     50      -2.5898      2.00000
     51      -2.3882      2.00000
     52      -2.3820      2.00000
     53      -2.3819      2.00000
     54      -2.3758      2.00000
     55      -1.5488      2.00000
     56      -0.6354      2.00000
     57      -0.6344      2.00000
     58      -0.6266      2.00000
     59      -0.6253      2.00000
     60      -0.0720      2.00000
     61      -0.0625      2.00000
     62      -0.0623      2.00000
     63      -0.0530      2.00000
     64       0.2032      2.00000
     65       0.2034      2.00000
     66       0.3110      2.00000
     67       1.0136      2.00000
     68       1.0184      2.00000
     69       1.0187      2.00000
     70       1.0232      2.00000
     71       1.2356      2.00000
     72       1.2358      2.00000
     73       5.5853      0.00000
     74       5.8536      0.00000
     75       6.2449      0.00000
     76       6.2471      0.00000
     77       6.2472      0.00000
     78       6.2491      0.00000
     79       6.3188      0.00000
     80       6.7444      0.00000
     81       6.7444      0.00000
     82       7.1634      0.00000
     83       7.1635      0.00000
     84       7.1950      0.00000
     85       8.3533      0.00000
     86       8.3619      0.00000

 k-point     8 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1     -10.8333      2.00000
      2     -10.2574      2.00000
      3     -10.2376      2.00000
      4     -10.2279      2.00000
      5     -10.2277      2.00000
      6     -10.2114      2.00000
      7      -9.9163      2.00000
      8      -9.9017      2.00000
      9      -4.3978      2.00000
     10      -4.3922      2.00000
     11      -4.3048      2.00000
     12      -4.3023      2.00000
     13      -4.2703      2.00000
     14      -4.2700      2.00000
     15      -4.2552      2.00000
     16      -4.2534      2.00000
     17      -4.2522      2.00000
     18      -4.2502      2.00000
     19      -4.2335      2.00000
     20      -4.2313      2.00000
     21      -4.2292      2.00000
     22      -4.2269      2.00000
     23      -4.1454      2.00000
     24      -4.1429      2.00000
     25      -4.0918      2.00000
     26      -4.0915      2.00000
     27      -4.0393      2.00000
     28      -4.0382      2.00000
     29      -4.0358      2.00000
     30      -4.0348      2.00000
     31      -4.0057      2.00000
     32      -4.0056      2.00000
     33      -3.9242      2.00000
     34      -3.9066      2.00000
     35      -3.9030      2.00000
     36      -3.9024      2.00000
     37      -3.9019      2.00000
     38      -3.9016      2.00000
     39      -3.8811      2.00000
     40      -3.8773      2.00000
     41      -3.8771      2.00000
     42      -3.8464      2.00000
     43      -3.8376      2.00000
     44      -3.8361      2.00000
     45      -3.8354      2.00000
     46      -3.8341      2.00000
     47      -3.5660      2.00000
     48      -3.5655      2.00000
     49      -2.5902      2.00000
     50      -2.5899      2.00000
     51      -2.3896      2.00000
     52      -2.3824      2.00000
     53      -2.3817      2.00000
     54      -2.3741      2.00000
     55      -1.5487      2.00000
     56      -0.6376      2.00000
     57      -0.6316      2.00000
     58      -0.6267      2.00000
     59      -0.6258      2.00000
     60      -0.0684      2.00000
     61      -0.0663      2.00000
     62      -0.0585      2.00000
     63      -0.0564      2.00000
     64       0.2024      2.00000
     65       0.2042      2.00000
     66       0.3108      2.00000
     67       1.0101      2.00000
     68       1.0151      2.00000
     69       1.0217      2.00000
     70       1.0266      2.00000
     71       1.2345      2.00000
     72       1.2371      2.00000
     73       5.5852      0.00000
     74       5.8537      0.00000
     75       6.2424      0.00000
     76       6.2453      0.00000
     77       6.2486      0.00000
     78       6.2515      0.00000
     79       6.3194      0.00000
     80       6.7374      0.00000
     81       6.7513      0.00000
     82       7.1632      0.00000
     83       7.1635      0.00000
     84       7.1953      0.00000
     85       8.3587      0.00000
     86       8.3636      0.00000

 k-point     9 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -10.6201      2.00000
      2     -10.4811      2.00000
      3     -10.4661      2.00000
      4     -10.1666      2.00000
      5     -10.1520      2.00000
      6      -9.9987      2.00000
      7      -9.9881      2.00000
      8      -9.9756      2.00000
      9      -4.3484      2.00000
     10      -4.3444      2.00000
     11      -4.3169      2.00000
     12      -4.2927      2.00000
     13      -4.2759      2.00000
     14      -4.2728      2.00000
     15      -4.2705      2.00000
     16      -4.2574      2.00000
     17      -4.2380      2.00000
     18      -4.2372      2.00000
     19      -4.2356      2.00000
     20      -4.2328      2.00000
     21      -4.2220      2.00000
     22      -4.2181      2.00000
     23      -4.1985      2.00000
     24      -4.1965      2.00000
     25      -4.1590      2.00000
     26      -4.1572      2.00000
     27      -4.1377      2.00000
     28      -4.0829      2.00000
     29      -4.0807      2.00000
     30      -3.9546      2.00000
     31      -3.9477      2.00000
     32      -3.9470      2.00000
     33      -3.9188      2.00000
     34      -3.9169      2.00000
     35      -3.9161      2.00000
     36      -3.9073      2.00000
     37      -3.9070      2.00000
     38      -3.8858      2.00000
     39      -3.8776      2.00000
     40      -3.8772      2.00000
     41      -3.8762      2.00000
     42      -3.8660      2.00000
     43      -3.8654      2.00000
     44      -3.8255      2.00000
     45      -3.8233      2.00000
     46      -3.6291      2.00000
     47      -3.6021      2.00000
     48      -3.6013      2.00000
     49      -2.6810      2.00000
     50      -2.6744      2.00000
     51      -2.5905      2.00000
     52      -2.0281      2.00000
     53      -2.0205      2.00000
     54      -1.2906      2.00000
     55      -1.2858      2.00000
     56      -1.1564      2.00000
     57      -0.8421      2.00000
     58      -0.8302      2.00000
     59      -0.8233      2.00000
     60      -0.4657      2.00000
     61      -0.4636      2.00000
     62       0.0754      2.00000
     63       0.0780      2.00000
     64       0.4133      2.00000
     65       0.4193      2.00000
     66       0.4309      2.00000
     67       0.5254      2.00000
     68       0.6977      2.00000
     69       0.7054      2.00000
     70       0.7707      2.00000
     71       0.7828      2.00000
     72       1.5136      2.00000
     73       6.0161      0.00000
     74       6.1662      0.00000
     75       6.1739      0.00000
     76       6.3183      0.00000
     77       7.0622      0.00000
     78       7.0641      0.00000
     79       7.1455      0.00000
     80       7.1496      0.00000
     81       7.3101      0.00000
     82       7.3245      0.00000
     83       7.4197      0.00000
     84       7.4261      0.00000
     85       7.8019      0.00000
     86       7.8118      0.00000

 k-point    10 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -10.6199      2.00000
      2     -10.4750      2.00000
      3     -10.4734      2.00000
      4     -10.1594      2.00000
      5     -10.1574      2.00000
      6     -10.0002      2.00000
      7      -9.9880      2.00000
      8      -9.9748      2.00000
      9      -4.3468      2.00000
     10      -4.3461      2.00000
     11      -4.3162      2.00000
     12      -4.2936      2.00000
     13      -4.2758      2.00000
     14      -4.2723      2.00000
     15      -4.2704      2.00000
     16      -4.2587      2.00000
     17      -4.2383      2.00000
     18      -4.2365      2.00000
     19      -4.2361      2.00000
     20      -4.2347      2.00000
     21      -4.2193      2.00000
     22      -4.2183      2.00000
     23      -4.1970      2.00000
     24      -4.1957      2.00000
     25      -4.1597      2.00000
     26      -4.1562      2.00000
     27      -4.1393      2.00000
     28      -4.0828      2.00000
     29      -4.0806      2.00000
     30      -3.9543      2.00000
     31      -3.9476      2.00000
     32      -3.9463      2.00000
     33      -3.9183      2.00000
     34      -3.9167      2.00000
     35      -3.9163      2.00000
     36      -3.9076      2.00000
     37      -3.9067      2.00000
     38      -3.8850      2.00000
     39      -3.8795      2.00000
     40      -3.8768      2.00000
     41      -3.8761      2.00000
     42      -3.8668      2.00000
     43      -3.8643      2.00000
     44      -3.8257      2.00000
     45      -3.8244      2.00000
     46      -3.6288      2.00000
     47      -3.6021      2.00000
     48      -3.6015      2.00000
     49      -2.6836      2.00000
     50      -2.6758      2.00000
     51      -2.5878      2.00000
     52      -2.0274      2.00000
     53      -2.0270      2.00000
     54      -1.2879      2.00000
     55      -1.2875      2.00000
     56      -1.1552      2.00000
     57      -0.8359      2.00000
     58      -0.8298      2.00000
     59      -0.8220      2.00000
     60      -0.4667      2.00000
     61      -0.4644      2.00000
     62       0.0725      2.00000
     63       0.0775      2.00000
     64       0.4122      2.00000
     65       0.4238      2.00000
     66       0.4305      2.00000
     67       0.5266      2.00000
     68       0.7026      2.00000
     69       0.7032      2.00000
     70       0.7754      2.00000
     71       0.7762      2.00000
     72       1.5116      2.00000
     73       6.0159      0.00000
     74       6.1682      0.00000
     75       6.1683      0.00000
     76       6.3144      0.00000
     77       7.0628      0.00000
     78       7.0638      0.00000
     79       7.1472      0.00000
     80       7.1505      0.00000
     81       7.3162      0.00000
     82       7.3174      0.00000
     83       7.4235      0.00000
     84       7.4245      0.00000
     85       7.8021      0.00000
     86       7.8073      0.00000

 k-point    11 :       0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1     -10.6201      2.00000
      2     -10.4811      2.00000
      3     -10.4661      2.00000
      4     -10.1666      2.00000
      5     -10.1520      2.00000
      6      -9.9987      2.00000
      7      -9.9880      2.00000
      8      -9.9756      2.00000
      9      -4.3484      2.00000
     10      -4.3444      2.00000
     11      -4.3169      2.00000
     12      -4.2927      2.00000
     13      -4.2759      2.00000
     14      -4.2728      2.00000
     15      -4.2705      2.00000
     16      -4.2574      2.00000
     17      -4.2380      2.00000
     18      -4.2372      2.00000
     19      -4.2356      2.00000
     20      -4.2328      2.00000
     21      -4.2220      2.00000
     22      -4.2181      2.00000
     23      -4.1985      2.00000
     24      -4.1965      2.00000
     25      -4.1590      2.00000
     26      -4.1572      2.00000
     27      -4.1377      2.00000
     28      -4.0829      2.00000
     29      -4.0807      2.00000
     30      -3.9546      2.00000
     31      -3.9477      2.00000
     32      -3.9470      2.00000
     33      -3.9188      2.00000
     34      -3.9169      2.00000
     35      -3.9161      2.00000
     36      -3.9073      2.00000
     37      -3.9070      2.00000
     38      -3.8858      2.00000
     39      -3.8776      2.00000
     40      -3.8772      2.00000
     41      -3.8762      2.00000
     42      -3.8660      2.00000
     43      -3.8653      2.00000
     44      -3.8255      2.00000
     45      -3.8233      2.00000
     46      -3.6291      2.00000
     47      -3.6021      2.00000
     48      -3.6013      2.00000
     49      -2.6810      2.00000
     50      -2.6744      2.00000
     51      -2.5905      2.00000
     52      -2.0281      2.00000
     53      -2.0205      2.00000
     54      -1.2906      2.00000
     55      -1.2858      2.00000
     56      -1.1564      2.00000
     57      -0.8421      2.00000
     58      -0.8302      2.00000
     59      -0.8233      2.00000
     60      -0.4656      2.00000
     61      -0.4636      2.00000
     62       0.0754      2.00000
     63       0.0780      2.00000
     64       0.4133      2.00000
     65       0.4193      2.00000
     66       0.4309      2.00000
     67       0.5254      2.00000
     68       0.6977      2.00000
     69       0.7054      2.00000
     70       0.7707      2.00000
     71       0.7828      2.00000
     72       1.5136      2.00000
     73       6.0161      0.00000
     74       6.1662      0.00000
     75       6.1739      0.00000
     76       6.3183      0.00000
     77       7.0622      0.00000
     78       7.0641      0.00000
     79       7.1455      0.00000
     80       7.1496      0.00000
     81       7.3101      0.00000
     82       7.3245      0.00000
     83       7.4197      0.00000
     84       7.4261      0.00000
     85       7.8019      0.00000
     86       7.8118      0.00000

 k-point    12 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1     -10.6205      2.00000
      2     -10.4812      2.00000
      3     -10.4663      2.00000
      4     -10.1660      2.00000
      5     -10.1514      2.00000
      6      -9.9989      2.00000
      7      -9.9879      2.00000
      8      -9.9757      2.00000
      9      -4.3488      2.00000
     10      -4.3446      2.00000
     11      -4.3154      2.00000
     12      -4.2951      2.00000
     13      -4.2757      2.00000
     14      -4.2719      2.00000
     15      -4.2699      2.00000
     16      -4.2588      2.00000
     17      -4.2394      2.00000
     18      -4.2373      2.00000
     19      -4.2357      2.00000
     20      -4.2347      2.00000
     21      -4.2196      2.00000
     22      -4.2157      2.00000
     23      -4.1969      2.00000
     24      -4.1946      2.00000
     25      -4.1591      2.00000
     26      -4.1571      2.00000
     27      -4.1401      2.00000
     28      -4.0827      2.00000
     29      -4.0808      2.00000
     30      -3.9538      2.00000
     31      -3.9468      2.00000
     32      -3.9462      2.00000
     33      -3.9187      2.00000
     34      -3.9167      2.00000
     35      -3.9161      2.00000
     36      -3.9078      2.00000
     37      -3.9068      2.00000
     38      -3.8858      2.00000
     39      -3.8776      2.00000
     40      -3.8772      2.00000
     41      -3.8759      2.00000
     42      -3.8660      2.00000
     43      -3.8654      2.00000
     44      -3.8270      2.00000
     45      -3.8246      2.00000
     46      -3.6285      2.00000
     47      -3.6023      2.00000
     48      -3.6015      2.00000
     49      -2.6847      2.00000
     50      -2.6785      2.00000
     51      -2.5855      2.00000
     52      -2.0338      2.00000
     53      -2.0264      2.00000
     54      -1.2896      2.00000
     55      -1.2848      2.00000
     56      -1.1535      2.00000
     57      -0.8351      2.00000
     58      -0.8289      2.00000
     59      -0.8162      2.00000
     60      -0.4675      2.00000
     61      -0.4655      2.00000
     62       0.0723      2.00000
     63       0.0748      2.00000
     64       0.4105      2.00000
     65       0.4240      2.00000
     66       0.4350      2.00000
     67       0.5272      2.00000
     68       0.7007      2.00000
     69       0.7086      2.00000
     70       0.7684      2.00000
     71       0.7801      2.00000
     72       1.5097      2.00000
     73       6.0150      0.00000
     74       6.1623      0.00000
     75       6.1704      0.00000
     76       6.3115      0.00000
     77       7.0623      0.00000
     78       7.0644      0.00000
     79       7.1482      0.00000
     80       7.1525      0.00000
     81       7.3096      0.00000
     82       7.3239      0.00000
     83       7.4207      0.00000
     84       7.4278      0.00000
     85       7.7978      0.00000
     86       7.8075      0.00000

 k-point    13 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1     -10.6205      2.00000
      2     -10.4812      2.00000
      3     -10.4663      2.00000
      4     -10.1660      2.00000
      5     -10.1514      2.00000
      6      -9.9989      2.00000
      7      -9.9879      2.00000
      8      -9.9757      2.00000
      9      -4.3488      2.00000
     10      -4.3446      2.00000
     11      -4.3154      2.00000
     12      -4.2951      2.00000
     13      -4.2757      2.00000
     14      -4.2719      2.00000
     15      -4.2699      2.00000
     16      -4.2588      2.00000
     17      -4.2394      2.00000
     18      -4.2373      2.00000
     19      -4.2357      2.00000
     20      -4.2347      2.00000
     21      -4.2196      2.00000
     22      -4.2157      2.00000
     23      -4.1969      2.00000
     24      -4.1946      2.00000
     25      -4.1591      2.00000
     26      -4.1571      2.00000
     27      -4.1401      2.00000
     28      -4.0827      2.00000
     29      -4.0808      2.00000
     30      -3.9538      2.00000
     31      -3.9468      2.00000
     32      -3.9462      2.00000
     33      -3.9187      2.00000
     34      -3.9167      2.00000
     35      -3.9161      2.00000
     36      -3.9078      2.00000
     37      -3.9068      2.00000
     38      -3.8858      2.00000
     39      -3.8776      2.00000
     40      -3.8772      2.00000
     41      -3.8759      2.00000
     42      -3.8660      2.00000
     43      -3.8654      2.00000
     44      -3.8270      2.00000
     45      -3.8246      2.00000
     46      -3.6285      2.00000
     47      -3.6023      2.00000
     48      -3.6015      2.00000
     49      -2.6847      2.00000
     50      -2.6785      2.00000
     51      -2.5855      2.00000
     52      -2.0338      2.00000
     53      -2.0264      2.00000
     54      -1.2896      2.00000
     55      -1.2848      2.00000
     56      -1.1535      2.00000
     57      -0.8351      2.00000
     58      -0.8289      2.00000
     59      -0.8162      2.00000
     60      -0.4675      2.00000
     61      -0.4655      2.00000
     62       0.0723      2.00000
     63       0.0748      2.00000
     64       0.4105      2.00000
     65       0.4240      2.00000
     66       0.4350      2.00000
     67       0.5272      2.00000
     68       0.7007      2.00000
     69       0.7086      2.00000
     70       0.7684      2.00000
     71       0.7801      2.00000
     72       1.5097      2.00000
     73       6.0150      0.00000
     74       6.1623      0.00000
     75       6.1703      0.00000
     76       6.3115      0.00000
     77       7.0623      0.00000
     78       7.0644      0.00000
     79       7.1482      0.00000
     80       7.1525      0.00000
     81       7.3096      0.00000
     82       7.3239      0.00000
     83       7.4207      0.00000
     84       7.4278      0.00000
     85       7.7978      0.00000
     86       7.8075      0.00000

 k-point    14 :       0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1     -10.6207      2.00000
      2     -10.4737      2.00000
      3     -10.4730      2.00000
      4     -10.1611      2.00000
      5     -10.1586      2.00000
      6      -9.9881      2.00000
      7      -9.9880      2.00000
      8      -9.9848      2.00000
      9      -4.3474      2.00000
     10      -4.3461      2.00000
     11      -4.3161      2.00000
     12      -4.2939      2.00000
     13      -4.2759      2.00000
     14      -4.2712      2.00000
     15      -4.2707      2.00000
     16      -4.2579      2.00000
     17      -4.2377      2.00000
     18      -4.2365      2.00000
     19      -4.2362      2.00000
     20      -4.2346      2.00000
     21      -4.2188      2.00000
     22      -4.2187      2.00000
     23      -4.1973      2.00000
     24      -4.1970      2.00000
     25      -4.1584      2.00000
     26      -4.1576      2.00000
     27      -4.1388      2.00000
     28      -4.0819      2.00000
     29      -4.0817      2.00000
     30      -3.9537      2.00000
     31      -3.9472      2.00000
     32      -3.9470      2.00000
     33      -3.9192      2.00000
     34      -3.9168      2.00000
     35      -3.9160      2.00000
     36      -3.9076      2.00000
     37      -3.9071      2.00000
     38      -3.8865      2.00000
     39      -3.8768      2.00000
     40      -3.8764      2.00000
     41      -3.8760      2.00000
     42      -3.8668      2.00000
     43      -3.8651      2.00000
     44      -3.8252      2.00000
     45      -3.8250      2.00000
     46      -3.6288      2.00000
     47      -3.6018      2.00000
     48      -3.6018      2.00000
     49      -2.6795      2.00000
     50      -2.6795      2.00000
     51      -2.5882      2.00000
     52      -2.0273      2.00000
     53      -2.0271      2.00000
     54      -1.2918      2.00000
     55      -1.2842      2.00000
     56      -1.1542      2.00000
     57      -0.8306      2.00000
     58      -0.8301      2.00000
     59      -0.8276      2.00000
     60      -0.4656      2.00000
     61      -0.4656      2.00000
     62       0.0751      2.00000
     63       0.0752      2.00000
     64       0.4117      2.00000
     65       0.4276      2.00000
     66       0.4277      2.00000
     67       0.5260      2.00000
     68       0.7000      2.00000
     69       0.7064      2.00000
     70       0.7740      2.00000
     71       0.7770      2.00000
     72       1.5116      2.00000
     73       6.0154      0.00000
     74       6.1670      0.00000
     75       6.1695      0.00000
     76       6.3147      0.00000
     77       7.0627      0.00000
     78       7.0634      0.00000
     79       7.1489      0.00000
     80       7.1496      0.00000
     81       7.3166      0.00000
     82       7.3174      0.00000
     83       7.4224      0.00000
     84       7.4247      0.00000
     85       7.8047      0.00000
     86       7.8048      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
 40.252  46.228   0.000   0.000   0.001   0.001   0.001   0.001
 46.228  53.093   0.001   0.001   0.001   0.001   0.001   0.001
  0.000   0.001   8.379  -0.000  -0.000  11.356  -0.000  -0.000
  0.000   0.001  -0.000   8.379  -0.000  -0.000  11.356  -0.000
  0.001   0.001  -0.000  -0.000   8.378  -0.000  -0.000  11.355
  0.001   0.001  11.356  -0.000  -0.000  15.409  -0.000  -0.000
  0.001   0.001  -0.000  11.356  -0.000  -0.000  15.409  -0.000
  0.001   0.001  -0.000  -0.000  11.355  -0.000  -0.000  15.409
 total augmentation occupancy for first ion, spin component:            1
 10.978  -6.709   0.032   0.032   0.041  -0.013  -0.012  -0.016
 -6.709   4.744  -0.027  -0.027  -0.035   0.010   0.010   0.013
  0.032  -0.027   3.734  -0.007  -0.009  -1.070   0.004   0.005
  0.032  -0.027  -0.007   3.734  -0.009   0.004  -1.070   0.005
  0.041  -0.035  -0.009  -0.009   3.729   0.005   0.005  -1.067
 -0.013   0.010  -1.070   0.004   0.005   0.356  -0.002  -0.002
 -0.012   0.010   0.004  -1.070   0.005  -0.002   0.356  -0.002
 -0.016   0.013   0.005   0.005  -1.067  -0.002  -0.002   0.355


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


    CHARGE:  cpu time      0.2820: real time      0.2817
    FORLOC:  cpu time      0.0095: real time      0.0095
    FORNL :  cpu time      2.1026: real time      2.1005
    STRESS:  cpu time      3.3104: real time      3.3070
    FORCOR:  cpu time      0.0334: real time      0.0332
    FORHAR:  cpu time      0.0087: real time      0.0087
    MIXING:  cpu time      0.0519: real time      0.0519
    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   -3314.09098 -3314.18982 -3314.18982    -4.96441     0.02654    -4.96441
  Hartree  1840.67353  1840.62107  1840.62107    -2.29010     0.00071    -2.29012
  E(xc)    -747.99661  -747.99671  -747.99671    -0.00863    -0.00001    -0.00863
  Local     -50.24161   -50.09364   -50.09364     7.05838    -0.02295     7.05841
  n-local   316.63032   316.62930   316.62928    -0.06031     0.00101    -0.06029
  augment   185.50267   185.50362   185.50362     0.01380    -0.00132     0.01380
  Kinetic  1210.53469  1210.53666  1210.53666     0.18270     0.00047     0.18268
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.14998    -0.15152    -0.15155    -0.06857     0.00446    -0.06857
  in kB      -0.74221    -0.74983    -0.74995    -0.33934     0.02206    -0.33933
  external pressure =       -0.75 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
 -----------------------------------------------------------------------------------------------
   0.216E+01 0.126E+01 0.126E+01   -.220E+01 -.130E+01 -.130E+01   0.134E-01 0.103E-01 0.106E-01   0.322E-03 -.585E-03 0.364E-03
   -.221E+01 0.126E+01 0.126E+01   0.226E+01 -.131E+01 -.131E+01   -.924E-02 0.667E-02 0.670E-02   0.457E-03 -.821E-04 0.171E-03
   -.116E-01 -.914E+00 -.936E+00   0.122E-01 0.913E+00 0.936E+00   0.379E-04 -.302E-02 -.268E-02   -.312E-03 0.858E-04 -.314E-03
   0.455E-02 0.343E+00 0.349E+00   -.349E-02 -.340E+00 -.345E+00   -.225E-03 -.316E-02 -.315E-02   -.793E-03 0.120E-03 0.141E-03
   -.124E-01 -.936E+00 -.914E+00   0.122E-01 0.936E+00 0.913E+00   0.181E-03 -.256E-02 -.288E-02   0.256E-03 0.918E-05 0.423E-03
   0.373E-02 0.349E+00 0.344E+00   -.349E-02 -.345E+00 -.340E+00   -.487E-04 -.322E-02 -.320E-02   -.180E-03 -.121E-03 -.129E-03
   0.310E+00 0.371E-01 0.383E-01   -.306E+00 -.378E-01 -.378E-01   -.359E-02 0.459E-03 0.177E-03   0.116E-03 0.134E-03 -.786E-03
   -.310E+00 0.351E-01 0.354E-01   0.305E+00 -.361E-01 -.361E-01   0.365E-02 0.498E-03 0.450E-03   0.178E-03 0.413E-03 0.146E-03
   0.672E-01 -.407E+01 -.407E+01   -.722E-01 0.417E+01 0.417E+01   -.392E-04 -.963E-02 -.973E-02   0.707E-03 -.449E-04 0.741E-03
   0.659E-03 0.199E+01 0.199E+01   0.685E-13 -.208E+01 -.208E+01   -.529E-03 0.757E-01 0.756E-01   -.103E-04 -.453E-03 0.347E-04
   0.126E+01 -.345E+00 0.730E+00   -.131E+01 0.406E+00 -.772E+00   0.409E-01 -.504E-01 0.348E-01   -.604E-03 -.232E-03 -.878E-03
   -.126E+01 0.728E+00 -.345E+00   0.131E+01 -.772E+00 0.406E+00   -.407E-01 0.348E-01 -.502E-01   -.148E-03 0.781E-03 0.154E-03
   0.126E+01 0.730E+00 -.345E+00   -.131E+01 -.772E+00 0.406E+00   0.408E-01 0.348E-01 -.504E-01   0.923E-04 -.747E-03 -.510E-04
   -.126E+01 -.345E+00 0.728E+00   0.131E+01 0.406E+00 -.772E+00   -.408E-01 -.502E-01 0.349E-01   0.401E-03 -.500E-04 0.593E-03
   -.300E-03 -.532E+00 -.531E+00   0.436E-13 0.538E+00 0.538E+00   0.118E-03 -.606E-02 -.598E-02   0.149E-03 0.628E-03 -.134E-03
   0.661E-03 0.368E+00 0.369E+00   0.700E-13 -.379E+00 -.379E+00   -.564E-04 0.938E-02 0.944E-02   -.591E-03 0.703E-04 -.401E-03
 -----------------------------------------------------------------------------------------------
   -.392E-02 -.439E-01 -.440E-01   -.395E-13 0.127E-13 0.766E-14   0.386E-02 0.444E-01 0.443E-01   0.373E-04 -.738E-04 0.733E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.36250      1.36250      1.36250        -0.030828     -0.033828     -0.033853
      1.36250      4.08750      4.08750         0.034437     -0.036920     -0.036928
      4.08750      1.36250      4.08750         0.000305     -0.003090     -0.002457
      4.08750      4.08750      6.81250         0.000042      0.000478      0.000527
      4.08750      4.08750      1.36250         0.000287     -0.002462     -0.003095
      4.08750      6.81250      4.08750         0.000019      0.000525      0.000474
      6.81250      4.08750      4.08750         0.000619     -0.000087     -0.000060
      6.81250      6.81250      6.81250        -0.000562     -0.000100     -0.000088
      0.00000      5.43586      5.43586        -0.004320      0.090109      0.090092
      0.00000      2.72500      2.72500         0.000121     -0.017464     -0.017494
      2.72500      0.00000      2.72500        -0.009106      0.010395     -0.008349
      2.72500      2.72500      5.45000         0.009080     -0.008418      0.010333
      2.72500      2.72500      0.00000        -0.009135     -0.008347      0.010398
      2.72500      5.45000      2.72500         0.009059      0.010332     -0.008422
      5.45000      2.72500      2.72500        -0.000032      0.000696      0.000714
      5.45000      5.45000      5.45000         0.000014     -0.001819     -0.001793
 -----------------------------------------------------------------------------------
    total drift:                               -0.000018      0.000411      0.000420


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -54.79657932 eV

  energy  without entropy=      -54.79657932  energy(sigma->0) =      -54.79657932
 


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


    POTLOK:  cpu time      0.9659: real time      0.9649


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


     LOOP+:  cpu time     64.7694: real time     64.8155
    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):       72.997
                            User time (sec):       70.510
                          System time (sec):        2.487
                         Elapsed time (sec):       73.877
  
                   Maximum memory used (kb):     1914424.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       552090
                          Major page faults:          887
                 Voluntary context switches:         9628
