 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.24  21:37:32
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = si-phonon-v104-001
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = -1
   NSW = 0
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 0

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


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


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


 ion  position               nearest neighbor table
   1  0.997  0.000  0.000-  10 2.38  11 2.40  13 2.40   9 2.42
   2  0.500  0.000  0.000-   9 2.40  10 2.40  12 2.40  14 2.40
   3  0.000  0.500  0.000-   9 2.40  11 2.40  12 2.40  15 2.40
   4  0.500  0.500  0.000-  10 2.40  11 2.40  12 2.40  16 2.40
   5  0.000  0.000  0.500-   9 2.40  13 2.40  14 2.40  15 2.40
   6  0.500  0.000  0.500-  10 2.40  13 2.40  14 2.40  16 2.40
   7  0.000  0.500  0.500-  11 2.40  13 2.40  15 2.40  16 2.40
   8  0.500  0.500  0.500-  12 2.40  14 2.40  15 2.40  16 2.40
   9  0.125  0.125  0.125-   2 2.40   3 2.40   5 2.40   1 2.42
  10  0.625  0.125  0.125-   1 2.38   2 2.40   4 2.40   6 2.40
  11  0.125  0.625  0.125-   3 2.40   4 2.40   7 2.40   1 2.40
  12  0.625  0.625  0.125-   2 2.40   3 2.40   4 2.40   8 2.40
  13  0.125  0.125  0.625-   5 2.40   6 2.40   7 2.40   1 2.40
  14  0.625  0.125  0.625-   2 2.40   5 2.40   6 2.40   8 2.40
  15  0.125  0.625  0.625-   3 2.40   5 2.40   7 2.40   8 2.40
  16  0.625  0.625  0.625-   4 2.40   6 2.40   7 2.40   8 2.40
 

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 :     340.2275

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  5.540893717  5.540893717    -0.090238150  0.090238150  0.090238150
     5.540893717  0.000000000  5.540893717     0.090238150 -0.090238150  0.090238150
     5.540893717  5.540893717  0.000000000     0.090238150  0.090238150 -0.090238150

  length of vectors
     7.836007042  7.836007042  7.836007042     0.156297061  0.156297061  0.156297061

  position of ions in fractional coordinates (direct lattice)
     0.997447680  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
     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

  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: Gamma mesh                              

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    4    4    4

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.022559538  0.022559538  0.022559538     0.250000000  0.000000000  0.000000000
     0.022559538 -0.022559538  0.022559538     0.000000000  0.250000000 -0.000000000
     0.022559538  0.022559538 -0.022559538    -0.000000000 -0.000000000  0.250000000

  Length of vectors
     0.039074265  0.039074265  0.039074265

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     36 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.000000  0.250000  0.000000      2.000000
  0.000000  0.000000  0.250000      2.000000
  0.250000  0.250000  0.250000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.500000  0.500000      1.000000
  0.250000  0.250000  0.000000      2.000000
  0.000000  0.250000  0.250000      2.000000
  0.250000  0.000000  0.250000      2.000000
  0.500000  0.250000  0.000000      2.000000
  0.000000  0.500000  0.250000      2.000000
  0.250000  0.000000  0.500000      2.000000
  0.250000  0.250000 -0.250000      2.000000
  0.500000  0.250000  0.500000      2.000000
  0.250000  0.500000  0.000000      2.000000
  0.250000 -0.250000 -0.250000      2.000000
  0.500000  0.500000  0.250000      2.000000
  0.000000  0.250000  0.500000      2.000000
 -0.250000  0.250000 -0.250000      2.000000
  0.250000  0.500000  0.500000      2.000000
  0.500000  0.000000  0.250000      2.000000
 -0.250000  0.250000  0.000000      2.000000
  0.000000 -0.250000  0.250000      2.000000
  0.250000  0.000000 -0.250000      2.000000
  0.250000  0.250000  0.500000      2.000000
 -0.250000  0.500000 -0.250000      2.000000
  0.500000 -0.250000 -0.250000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
 -0.250000  0.500000  0.250000      2.000000
  0.250000 -0.250000  0.500000      2.000000
  0.500000  0.250000 -0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.022560  0.022560  0.022560      2.000000
  0.022560 -0.022560  0.022560      2.000000
  0.022560  0.022560 -0.022560      2.000000
  0.022560  0.022560  0.022560      2.000000
 -0.045119  0.045119  0.045119      1.000000
  0.045119 -0.045119  0.045119      1.000000
  0.045119  0.045119 -0.045119      1.000000
  0.045119  0.045119  0.045119      1.000000
  0.000000  0.000000  0.045119      2.000000
  0.045119  0.000000  0.000000      2.000000
  0.000000  0.045119  0.000000      2.000000
 -0.022560  0.022560  0.067679      2.000000
  0.067679 -0.022560  0.022560      2.000000
  0.022560  0.067679 -0.022560      2.000000
 -0.022560 -0.022560  0.067679      2.000000
  0.022560  0.067679  0.022560      2.000000
  0.022560 -0.022560  0.067679      2.000000
 -0.067679  0.022560  0.022560      2.000000
  0.022560  0.022560  0.067679      2.000000
  0.067679  0.022560 -0.022560      2.000000
  0.022560 -0.067679  0.022560      2.000000
  0.067679  0.022560  0.022560      2.000000
 -0.022560  0.067679  0.022560      2.000000
  0.045119 -0.045119  0.000000      2.000000
  0.000000  0.045119 -0.045119      2.000000
 -0.045119  0.000000  0.045119      2.000000
  0.045119  0.045119  0.000000      2.000000
  0.045119 -0.090238  0.045119      2.000000
 -0.090238  0.045119  0.045119      2.000000
  0.000000  0.000000  0.090238      1.000000
  0.090238  0.000000  0.000000      1.000000
  0.000000  0.090238  0.000000      1.000000
  0.090238 -0.045119  0.000000      2.000000
  0.000000  0.090238 -0.045119      2.000000
 -0.045119  0.000000  0.090238      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     36   k-points in BZ     NKDIM =     36   number of bands    NBANDS=     41
   number of dos      NEDOS =    301   number of ions     NIONS =     16
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 216000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  21424
   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 =              16
   NGX,Y,Z   is equivalent  to a cutoff of  12.73, 12.73, 12.73 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.46, 25.46, 25.46 a.u.

 SYSTEM =  si-phonon-v104-001                      
 POSCAR =  Si                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.  14.98 14.98 14.98*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.140E-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 =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      64.0000    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 =  0.61E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      21.26       143.50
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.938019  1.772599 11.971491  0.879880
  Thomas-Fermi vector in A             =   2.065189
 
 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             9
 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 :      340.23
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.540893717  5.540893717    -0.090238150  0.090238150  0.090238150
     5.540893717  0.000000000  5.540893717     0.090238150 -0.090238150  0.090238150
     5.540893717  5.540893717  0.000000000     0.090238150  0.090238150 -0.090238150

  length of vectors
     7.836007042  7.836007042  7.836007042     0.156297061  0.156297061  0.156297061


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.016
  -0.02255954  0.02255954  0.02255954       0.031
   0.02255954 -0.02255954  0.02255954       0.031
   0.02255954  0.02255954 -0.02255954       0.031
   0.02255954  0.02255954  0.02255954       0.031
  -0.04511908  0.04511908  0.04511908       0.016
   0.04511908 -0.04511908  0.04511908       0.016
   0.04511908  0.04511908 -0.04511908       0.016
   0.04511908  0.04511908  0.04511908       0.016
   0.00000000  0.00000000  0.04511908       0.031
   0.04511908  0.00000000  0.00000000       0.031
   0.00000000  0.04511908  0.00000000       0.031
  -0.02255954  0.02255954  0.06767861       0.031
   0.06767861 -0.02255954  0.02255954       0.031
   0.02255954  0.06767861 -0.02255954       0.031
  -0.02255954 -0.02255954  0.06767861       0.031
   0.02255954  0.06767861  0.02255954       0.031
   0.02255954 -0.02255954  0.06767861       0.031
  -0.06767861  0.02255954  0.02255954       0.031
   0.02255954  0.02255954  0.06767861       0.031
   0.06767861  0.02255954 -0.02255954       0.031
   0.02255954 -0.06767861  0.02255954       0.031
   0.06767861  0.02255954  0.02255954       0.031
  -0.02255954  0.06767861  0.02255954       0.031
   0.04511908 -0.04511908  0.00000000       0.031
   0.00000000  0.04511908 -0.04511908       0.031
  -0.04511908  0.00000000  0.04511908       0.031
   0.04511908  0.04511908  0.00000000       0.031
   0.04511908 -0.09023815  0.04511908       0.031
  -0.09023815  0.04511908  0.04511908       0.031
   0.00000000  0.00000000  0.09023815       0.016
   0.09023815  0.00000000  0.00000000       0.016
   0.00000000  0.09023815  0.00000000       0.016
   0.09023815 -0.04511908  0.00000000       0.031
   0.00000000  0.09023815 -0.04511908       0.031
  -0.04511908  0.00000000  0.09023815       0.031
 
 k-points in reciprocal lattice and weights: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.031
   0.00000000  0.25000000  0.00000000       0.031
   0.00000000  0.00000000  0.25000000       0.031
   0.25000000  0.25000000  0.25000000       0.031
   0.50000000  0.00000000  0.00000000       0.016
   0.00000000  0.50000000  0.00000000       0.016
   0.00000000  0.00000000  0.50000000       0.016
   0.50000000  0.50000000  0.50000000       0.016
   0.25000000  0.25000000  0.00000000       0.031
   0.00000000  0.25000000  0.25000000       0.031
   0.25000000  0.00000000  0.25000000       0.031
   0.50000000  0.25000000  0.00000000       0.031
   0.00000000  0.50000000  0.25000000       0.031
   0.25000000  0.00000000  0.50000000       0.031
   0.25000000  0.25000000 -0.25000000       0.031
   0.50000000  0.25000000  0.50000000       0.031
   0.25000000  0.50000000  0.00000000       0.031
   0.25000000 -0.25000000 -0.25000000       0.031
   0.50000000  0.50000000  0.25000000       0.031
   0.00000000  0.25000000  0.50000000       0.031
  -0.25000000  0.25000000 -0.25000000       0.031
   0.25000000  0.50000000  0.50000000       0.031
   0.50000000  0.00000000  0.25000000       0.031
  -0.25000000  0.25000000  0.00000000       0.031
   0.00000000 -0.25000000  0.25000000       0.031
   0.25000000  0.00000000 -0.25000000       0.031
   0.25000000  0.25000000  0.50000000       0.031
  -0.25000000  0.50000000 -0.25000000       0.031
   0.50000000 -0.25000000 -0.25000000       0.031
   0.50000000  0.50000000  0.00000000       0.016
   0.00000000  0.50000000  0.50000000       0.016
   0.50000000  0.00000000  0.50000000       0.016
  -0.25000000  0.50000000  0.25000000       0.031
   0.25000000 -0.25000000  0.50000000       0.031
   0.50000000  0.25000000 -0.25000000       0.031
 
 position of ions in fractional coordinates (direct lattice) 
   0.99744768  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
   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
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  5.52675158  5.52675158
   0.00000000  2.77044686  2.77044686
   2.77044686  0.00000000  2.77044686
   2.77044686  2.77044686  5.54089372
   2.77044686  2.77044686  0.00000000
   2.77044686  5.54089372  2.77044686
   5.54089372  2.77044686  2.77044686
   5.54089372  5.54089372  5.54089372
   1.38522343  1.38522343  1.38522343
   1.38522343  4.15567029  4.15567029
   4.15567029  1.38522343  4.15567029
   4.15567029  4.15567029  6.92611715
   4.15567029  4.15567029  1.38522343
   4.15567029  6.92611715  4.15567029
   6.92611715  4.15567029  4.15567029
   6.92611715  6.92611715  6.92611715
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    9841
 k-point     2 :   0.2500 0.0000 0.0000  plane waves:    9939
 k-point     3 :   0.0000 0.2500 0.0000  plane waves:    9939
 k-point     4 :   0.0000 0.0000 0.2500  plane waves:    9939
 k-point     5 :   0.2500 0.2500 0.2500  plane waves:    9939
 k-point     6 :   0.5000 0.0000 0.0000  plane waves:    9954
 k-point     7 :   0.0000 0.5000 0.0000  plane waves:    9954
 k-point     8 :   0.0000 0.0000 0.5000  plane waves:    9954
 k-point     9 :   0.5000 0.5000 0.5000  plane waves:    9954
 k-point    10 :   0.2500 0.2500 0.0000  plane waves:    9965
 k-point    11 :   0.0000 0.2500 0.2500  plane waves:    9965
 k-point    12 :   0.2500 0.0000 0.2500  plane waves:    9965
 k-point    13 :   0.5000 0.2500 0.0000  plane waves:    9961
 k-point    14 :   0.0000 0.5000 0.2500  plane waves:    9961
 k-point    15 :   0.2500 0.0000 0.5000  plane waves:    9961
 k-point    16 :   0.2500 0.2500-0.2500  plane waves:    9961
 k-point    17 :   0.5000 0.2500 0.5000  plane waves:    9961
 k-point    18 :   0.2500 0.5000 0.0000  plane waves:    9961
 k-point    19 :   0.2500-0.2500-0.2500  plane waves:    9961
 k-point    20 :   0.5000 0.5000 0.2500  plane waves:    9961
 k-point    21 :   0.0000 0.2500 0.5000  plane waves:    9961
 k-point    22 :  -0.2500 0.2500-0.2500  plane waves:    9961
 k-point    23 :   0.2500 0.5000 0.5000  plane waves:    9961
 k-point    24 :   0.5000 0.0000 0.2500  plane waves:    9961
 k-point    25 :  -0.2500 0.2500 0.0000  plane waves:    9977
 k-point    26 :   0.0000-0.2500 0.2500  plane waves:    9977
 k-point    27 :   0.2500 0.0000-0.2500  plane waves:    9977
 k-point    28 :   0.2500 0.2500 0.5000  plane waves:    9977
 k-point    29 :  -0.2500 0.5000-0.2500  plane waves:    9977
 k-point    30 :   0.5000-0.2500-0.2500  plane waves:    9977
 k-point    31 :   0.5000 0.5000 0.0000  plane waves:   10002
 k-point    32 :   0.0000 0.5000 0.5000  plane waves:   10002
 k-point    33 :   0.5000 0.0000 0.5000  plane waves:   10002
 k-point    34 :  -0.2500 0.5000 0.2500  plane waves:    9964
 k-point    35 :   0.2500-0.2500 0.5000  plane waves:    9964
 k-point    36 :   0.5000 0.2500-0.2500  plane waves:    9964

 maximum and minimum number of plane-waves per node :     10002     9841

 maximum number of plane-waves:     10002
 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   447231. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      25605. kBytes
   fftplans                                :      59784. kBytes
   grid                                    :      92563. kBytes
   one-center                              :         49. kBytes
   wavefun                                 :     239230. 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      64.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         20785 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.254
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0160: real time      0.0160


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




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


    POTLOK:  cpu time      0.0669: real time      0.0680
    SETDIJ:  cpu time      0.4798: real time      0.4799
     EDDAV:  cpu time      2.8824: real time      2.8827
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.4304: real time      3.4320

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.1726874E+03  (-0.2507489E+04)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.32940656
  Ewald energy   TEWEN  =     -1791.90464032
  -Hartree energ DENC   =       -95.44558276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -150.68763617
  PAW double counting   =      1409.98079384    -1128.48828464
  entropy T*S    EENTRO =        -0.00551227
  eigenvalues    EBANDS =       254.84538684
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       172.68743757 eV

  energy without entropy =      172.69294984  energy(sigma->0) =      172.69019370


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




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


     EDDAV:  cpu time      3.0751: real time      3.0756
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0765: real time      3.0770

 eigenvalue-minimisations  :  3611
 total energy-change (2. order) :-0.2445444E+03  (-0.2324250E+03)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.32940656
  Ewald energy   TEWEN  =     -1791.90464032
  -Hartree energ DENC   =       -95.44558276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -150.68763617
  PAW double counting   =      1409.98079384    -1128.48828464
  entropy T*S    EENTRO =        -0.00034082
  eigenvalues    EBANDS =        10.29577397
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -71.85700386 eV

  energy without entropy =      -71.85666303  energy(sigma->0) =      -71.85683345


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




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


     EDDAV:  cpu time      3.2251: real time      3.2254
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.2263: real time      3.2266

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) :-0.1562249E+02  (-0.1538084E+02)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.32940656
  Ewald energy   TEWEN  =     -1791.90464032
  -Hartree energ DENC   =       -95.44558276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -150.68763617
  PAW double counting   =      1409.98079384    -1128.48828464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.32705410
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.47949110 eV

  energy without entropy =      -87.47949110  energy(sigma->0) =      -87.47949110


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




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


     EDDAV:  cpu time      3.0852: real time      3.0856
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0864: real time      3.0868

 eigenvalue-minimisations  :  3598
 total energy-change (2. order) :-0.3239094E+00  (-0.3225854E+00)
 number of electron      64.0000000 magnetization 
 augmentation part       64.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.32940656
  Ewald energy   TEWEN  =     -1791.90464032
  -Hartree energ DENC   =       -95.44558276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -150.68763617
  PAW double counting   =      1409.98079384    -1128.48828464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.65096345
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.80340045 eV

  energy without entropy =      -87.80340045  energy(sigma->0) =      -87.80340045


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




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


     EDDAV:  cpu time      3.0989: real time      3.0992
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.2805: real time      0.2805
    MIXING:  cpu time      0.0503: real time      0.0503
    --------------------------------------------
      LOOP:  cpu time      3.4310: real time      3.4313

 eigenvalue-minimisations  :  3620
 total energy-change (2. order) :-0.9400279E-02  (-0.9393866E-02)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.7415383 magnetization 

 Broyden mixing:
  rms(total) = 0.12783E+01    rms(broyden)= 0.12783E+01
  rms(prec ) = 0.16755E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.32940656
  Ewald energy   TEWEN  =     -1791.90464032
  -Hartree energ DENC   =       -95.44558276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -150.68763617
  PAW double counting   =      1409.98079384    -1128.48828464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.66036373
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.81280073 eV

  energy without entropy =      -87.81280073  energy(sigma->0) =      -87.81280073


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




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


    POTLOK:  cpu time      0.0354: real time      0.0355
    SETDIJ:  cpu time      0.4723: real time      0.4723
     EDDAV:  cpu time      2.9972: real time      2.9975
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.2444: real time      0.2444
    MIXING:  cpu time      0.0398: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time      3.7904: real time      3.7908

 eigenvalue-minimisations  :  3453
 total energy-change (2. order) : 0.8081796E+00  (-0.4367423E-01)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.7028204 magnetization 

 Broyden mixing:
  rms(total) = 0.77982E+00    rms(broyden)= 0.77982E+00
  rms(prec ) = 0.10128E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5571
  2.5571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.32940656
  Ewald energy   TEWEN  =     -1791.90464032
  -Hartree energ DENC   =      -106.65201246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -148.93896858
  PAW double counting   =      2847.65819266    -2566.87049977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         5.31039433
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.00462109 eV

  energy without entropy =      -87.00462109  energy(sigma->0) =      -87.00462109


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




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


    POTLOK:  cpu time      0.0239: real time      0.0240
    SETDIJ:  cpu time      0.4708: real time      0.4708
     EDDAV:  cpu time      2.9751: real time      2.9755
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.2527: real time      0.2528
    MIXING:  cpu time      0.0401: real time      0.0401
    --------------------------------------------
      LOOP:  cpu time      3.7639: real time      3.7644

 eigenvalue-minimisations  :  3428
 total energy-change (2. order) : 0.3855285E+00  (-0.9587795E-01)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6521573 magnetization 

 Broyden mixing:
  rms(total) = 0.42782E-01    rms(broyden)= 0.42782E-01
  rms(prec ) = 0.66296E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2606
  2.2606  2.2606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.32940656
  Ewald energy   TEWEN  =     -1791.90464032
  -Hartree energ DENC   =      -125.71836623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -145.89711518
  PAW double counting   =      6270.74796763    -5990.87559972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        22.63574818
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.61909260 eV

  energy without entropy =      -86.61909260  energy(sigma->0) =      -86.61909260


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




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


    POTLOK:  cpu time      0.0287: real time      0.0288
    SETDIJ:  cpu time      0.4759: real time      0.4760
     EDDAV:  cpu time      2.9900: real time      2.9909
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.2497: real time      0.2497
    MIXING:  cpu time      0.0396: real time      0.0396
    --------------------------------------------
      LOOP:  cpu time      3.7851: real time      3.7861

 eigenvalue-minimisations  :  3447
 total energy-change (2. order) :-0.9614829E-02  (-0.5028017E-02)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6596504 magnetization 

 Broyden mixing:
  rms(total) = 0.18266E-01    rms(broyden)= 0.18266E-01
  rms(prec ) = 0.26324E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2901
  2.7586  2.0558  2.0558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.32940656
  Ewald energy   TEWEN  =     -1791.90464032
  -Hartree energ DENC   =      -124.65811509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -145.99075363
  PAW double counting   =      6151.87636080    -5871.77612786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        21.43165562
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.62870743 eV

  energy without entropy =      -86.62870743  energy(sigma->0) =      -86.62870743


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




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


    POTLOK:  cpu time      0.0268: real time      0.0269
    SETDIJ:  cpu time      0.4747: real time      0.4748
     EDDAV:  cpu time      3.1859: real time      3.1863
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.2589: real time      0.2589
    MIXING:  cpu time      0.0398: real time      0.0398
    --------------------------------------------
      LOOP:  cpu time      3.9873: real time      3.9878

 eigenvalue-minimisations  :  3744
 total energy-change (2. order) :-0.1580009E-02  (-0.2761224E-03)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6596280 magnetization 

 Broyden mixing:
  rms(total) = 0.16277E-01    rms(broyden)= 0.16277E-01
  rms(prec ) = 0.17850E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3645
  1.0252  3.7016  2.1072  2.6241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.32940656
  Ewald energy   TEWEN  =     -1791.90464032
  -Hartree energ DENC   =      -125.21598157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -145.90190832
  PAW double counting   =      6174.63359783    -5894.54363009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        21.90936199
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.63028744 eV

  energy without entropy =      -86.63028744  energy(sigma->0) =      -86.63028744


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




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


    POTLOK:  cpu time      0.0283: real time      0.0284
    SETDIJ:  cpu time      0.4750: real time      0.4751
     EDDAV:  cpu time      2.9352: real time      2.9356
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.2407: real time      0.2407
    MIXING:  cpu time      0.0400: real time      0.0400
    --------------------------------------------
      LOOP:  cpu time      3.7204: real time      3.7211

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.5168130E-03  (-0.1138479E-03)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6601537 magnetization 

 Broyden mixing:
  rms(total) = 0.65061E-02    rms(broyden)= 0.65061E-02
  rms(prec ) = 0.67810E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9106
  2.9838  2.2385  2.2385  1.0462  1.0462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.32940656
  Ewald energy   TEWEN  =     -1791.90464032
  -Hartree energ DENC   =      -125.23123448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -145.90136804
  PAW double counting   =      6055.71065766    -5775.60181866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        21.90468654
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.63080425 eV

  energy without entropy =      -86.63080425  energy(sigma->0) =      -86.63080425


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




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


    POTLOK:  cpu time      0.0245: real time      0.0246
    SETDIJ:  cpu time      0.4714: real time      0.4714
     EDDAV:  cpu time      3.0474: real time      3.0478
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.2414: real time      0.2414
    MIXING:  cpu time      0.0401: real time      0.0401
    --------------------------------------------
      LOOP:  cpu time      3.8260: real time      3.8264

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.8853242E-07  (-0.3321319E-05)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6602073 magnetization 

 Broyden mixing:
  rms(total) = 0.91855E-03    rms(broyden)= 0.91855E-03
  rms(prec ) = 0.10916E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8190
  3.1073  2.2949  2.2949  1.3476  1.0825  0.7872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.32940656
  Ewald energy   TEWEN  =     -1791.90464032
  -Hartree energ DENC   =      -125.26186492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -145.89554623
  PAW double counting   =      6091.07404101    -5810.96718497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        21.93147821
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.63080416 eV

  energy without entropy =      -86.63080416  energy(sigma->0) =      -86.63080416


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




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


    POTLOK:  cpu time      0.0233: real time      0.0234
    SETDIJ:  cpu time      0.4749: real time      0.4749
     EDDAV:  cpu time      2.9413: real time      2.9415
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.2409: real time      0.2409
    MIXING:  cpu time      0.0411: real time      0.0411
    --------------------------------------------
      LOOP:  cpu time      3.7227: real time      3.7231

 eigenvalue-minimisations  :  3358
 total energy-change (2. order) :-0.4384370E-05  (-0.4798925E-06)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6601387 magnetization 

 Broyden mixing:
  rms(total) = 0.26007E-03    rms(broyden)= 0.26007E-03
  rms(prec ) = 0.34538E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9080
  3.2785  2.5679  2.3132  2.3132  0.9692  0.9692  0.9446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.32940656
  Ewald energy   TEWEN  =     -1791.90464032
  -Hartree energ DENC   =      -125.27566068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -145.89505911
  PAW double counting   =      6087.76608832    -5807.65967786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        21.94522805
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.63080855 eV

  energy without entropy =      -86.63080855  energy(sigma->0) =      -86.63080855


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




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


    POTLOK:  cpu time      0.0236: real time      0.0237
    SETDIJ:  cpu time      0.4763: real time      0.4763
     EDDAV:  cpu time      2.2448: real time      2.2450
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7459: real time      2.7463

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) : 0.5074519E-06  (-0.4160274E-07)
 number of electron      64.0000000 magnetization 
 augmentation part       -3.6601387 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        25.32940656
  Ewald energy   TEWEN  =     -1791.90464032
  -Hartree energ DENC   =      -125.27200545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -145.89596676
  PAW double counting   =      6088.12474922    -5808.01756532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        21.94170753
  atomic energy  EATOM  =      1649.06350649
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.63080804 eV

  energy without entropy =      -86.63080804  energy(sigma->0) =      -86.63080804


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.9115       2 -83.9114       3 -83.9046       4 -83.9182       5 -83.9046
       6 -83.9182       7 -83.9114       8 -83.9114       9 -83.9068      10 -83.9160
      11 -83.9115      12 -83.9114      13 -83.9115      14 -83.9114      15 -83.9088
      16 -83.9140
 
 
 
 E-fermi :   5.4828     XC(G=0):  -9.1738     alpha+bet :-11.2793

 val. band max:        5.2461439242   @ k =   0.0000   0.0000   0.0000
 cond. band min:       5.9443870505   @ k =   0.2500   0.2500   0.0000
 fundamental gap:      0.6982431263
 Fermi energy:         5.4828353936

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.3199      2.00000
      2      -4.1473      2.00000
      3      -4.1370      2.00000
      4      -4.1370      2.00000
      5      -4.1272      2.00000
      6      -2.4089      2.00000
      7      -2.3923      2.00000
      8      -2.3912      2.00000
      9      -2.3911      2.00000
     10      -2.3900      2.00000
     11      -2.3738      2.00000
     12      -1.4706      2.00000
     13      -1.4602      2.00000
     14      -1.4602      2.00000
     15      -1.4493      2.00000
     16       2.5334      2.00000
     17       2.5397      2.00000
     18       2.5406      2.00000
     19       2.5406      2.00000
     20       2.5415      2.00000
     21       2.5477      2.00000
     22       4.0694      2.00000
     23       4.0846      2.00000
     24       4.0883      2.00000
     25       4.0884      2.00000
     26       4.0915      2.00000
     27       4.0916      2.00000
     28       4.0955      2.00000
     29       4.1103      2.00000
     30       5.2227      2.00000
     31       5.2341      2.00000
     32       5.2461      2.00000
     33       6.0448      0.00000
     34       6.0505      0.00000
     35       6.0571      0.00000
     36       6.0572      0.00000
     37       6.0634      0.00000
     38       6.0691      0.00000
     39       6.5597      0.00000
     40       6.5629      0.00000
     41       6.5650      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1261      2.00000
      2      -4.7212      2.00000
      3      -4.0585      2.00000
      4      -4.0498      2.00000
      5      -4.0450      2.00000
      6      -3.2098      2.00000
      7      -3.2027      2.00000
      8      -3.1971      2.00000
      9      -1.4621      2.00000
     10      -1.4577      2.00000
     11      -1.4510      2.00000
     12      -1.2709      2.00000
     13      -1.2691      2.00000
     14      -1.2582      2.00000
     15      -0.5129      2.00000
     16       2.0032      2.00000
     17       2.0091      2.00000
     18       2.0112      2.00000
     19       2.7013      2.00000
     20       2.7022      2.00000
     21       2.7066      2.00000
     22       3.0325      2.00000
     23       3.0446      2.00000
     24       3.0479      2.00000
     25       3.6424      2.00000
     26       3.7552      2.00000
     27       3.7568      2.00000
     28       3.7633      2.00000
     29       4.1963      2.00000
     30       4.2051      2.00000
     31       4.9620      2.00000
     32       4.9722      2.00000
     33       6.2236      0.00000
     34       6.2313      0.00000
     35       6.2329      0.00000
     36       6.6936      0.00000
     37       7.2382      0.00000
     38       7.2423      0.00000
     39       7.2515      0.00000
     40       7.3242      0.00000
     41       7.3303      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.1262      2.00000
      2      -4.7232      2.00000
      3      -4.0578      2.00000
      4      -4.0497      2.00000
      5      -4.0419      2.00000
      6      -3.2114      2.00000
      7      -3.2025      2.00000
      8      -3.1937      2.00000
      9      -1.4685      2.00000
     10      -1.4582      2.00000
     11      -1.4494      2.00000
     12      -1.2788      2.00000
     13      -1.2694      2.00000
     14      -1.2588      2.00000
     15      -0.5061      2.00000
     16       2.0069      2.00000
     17       2.0112      2.00000
     18       2.0155      2.00000
     19       2.6965      2.00000
     20       2.7012      2.00000
     21       2.7059      2.00000
     22       3.0417      2.00000
     23       3.0474      2.00000
     24       3.0529      2.00000
     25       3.6490      2.00000
     26       3.7487      2.00000
     27       3.7542      2.00000
     28       3.7603      2.00000
     29       4.1911      2.00000
     30       4.2063      2.00000
     31       4.9544      2.00000
     32       4.9716      2.00000
     33       6.2193      0.00000
     34       6.2263      0.00000
     35       6.2330      0.00000
     36       6.6905      0.00000
     37       7.2385      0.00000
     38       7.2466      0.00000
     39       7.2546      0.00000
     40       7.3187      0.00000
     41       7.3280      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.1262      2.00000
      2      -4.7232      2.00000
      3      -4.0578      2.00000
      4      -4.0497      2.00000
      5      -4.0419      2.00000
      6      -3.2114      2.00000
      7      -3.2025      2.00000
      8      -3.1937      2.00000
      9      -1.4685      2.00000
     10      -1.4582      2.00000
     11      -1.4494      2.00000
     12      -1.2788      2.00000
     13      -1.2694      2.00000
     14      -1.2588      2.00000
     15      -0.5061      2.00000
     16       2.0069      2.00000
     17       2.0112      2.00000
     18       2.0155      2.00000
     19       2.6965      2.00000
     20       2.7012      2.00000
     21       2.7059      2.00000
     22       3.0417      2.00000
     23       3.0474      2.00000
     24       3.0529      2.00000
     25       3.6490      2.00000
     26       3.7487      2.00000
     27       3.7542      2.00000
     28       3.7603      2.00000
     29       4.1911      2.00000
     30       4.2063      2.00000
     31       4.9544      2.00000
     32       4.9716      2.00000
     33       6.2193      0.00000
     34       6.2263      0.00000
     35       6.2330      0.00000
     36       6.6905      0.00000
     37       7.2385      0.00000
     38       7.2472      0.00000
     39       7.2551      0.00000
     40       7.3209      0.00000
     41       7.3282      0.00000

 k-point     5 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -6.1264      2.00000
      2      -4.7251      2.00000
      3      -4.0548      2.00000
      4      -4.0497      2.00000
      5      -4.0414      2.00000
      6      -3.2081      2.00000
      7      -3.2024      2.00000
      8      -3.1953      2.00000
      9      -1.4665      2.00000
     10      -1.4588      2.00000
     11      -1.4545      2.00000
     12      -1.2795      2.00000
     13      -1.2697      2.00000
     14      -1.2680      2.00000
     15      -0.4992      2.00000
     16       2.0114      2.00000
     17       2.0133      2.00000
     18       2.0192      2.00000
     19       2.6955      2.00000
     20       2.7003      2.00000
     21       2.7011      2.00000
     22       3.0468      2.00000
     23       3.0501      2.00000
     24       3.0621      2.00000
     25       3.6568      2.00000
     26       3.7455      2.00000
     27       3.7520      2.00000
     28       3.7532      2.00000
     29       4.1920      2.00000
     30       4.2008      2.00000
     31       4.9539      2.00000
     32       4.9635      2.00000
     33       6.2195      0.00000
     34       6.2211      0.00000
     35       6.2290      0.00000
     36       6.6874      0.00000
     37       7.2419      0.00000
     38       7.2504      0.00000
     39       7.2545      0.00000
     40       7.3208      0.00000
     41       7.3272      0.00000

 k-point     6 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.5686      2.00000
      2      -5.5551      2.00000
      3      -3.7751      2.00000
      4      -3.7576      2.00000
      5      -3.7567      2.00000
      6      -3.7538      2.00000
      7      -3.7528      2.00000
      8      -3.7407      2.00000
      9      -0.9949      2.00000
     10      -0.9933      2.00000
     11      -0.9931      2.00000
     12      -0.9886      2.00000
     13      -0.9864      2.00000
     14      -0.9682      2.00000
     15       1.4010      2.00000
     16       1.4120      2.00000
     17       1.8741      2.00000
     18       1.8883      2.00000
     19       1.8929      2.00000
     20       1.8979      2.00000
     21       1.9006      2.00000
     22       1.9009      2.00000
     23       3.1461      2.00000
     24       3.1471      2.00000
     25       3.1501      2.00000
     26       3.1565      2.00000
     27       3.1607      2.00000
     28       3.1712      2.00000
     29       4.5092      2.00000
     30       4.5094      2.00000
     31       4.5151      2.00000
     32       4.5334      2.00000
     33       6.8038      0.00000
     34       6.8055      0.00000
     35       6.8068      0.00000
     36       6.8093      0.00000
     37       6.8226      0.00000
     38       6.8242      0.00000
     39       7.0506      0.00000
     40       7.0657      0.00000
     41       8.6863      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5626      2.00000
      2      -5.5623      2.00000
      3      -3.7732      2.00000
      4      -3.7568      2.00000
      5      -3.7550      2.00000
      6      -3.7550      2.00000
      7      -3.7533      2.00000
      8      -3.7372      2.00000
      9      -1.0132      2.00000
     10      -0.9953      2.00000
     11      -0.9909      2.00000
     12      -0.9909      2.00000
     13      -0.9865      2.00000
     14      -0.9686      2.00000
     15       1.4126      2.00000
     16       1.4129      2.00000
     17       1.8866      2.00000
     18       1.8946      2.00000
     19       1.8979      2.00000
     20       1.8979      2.00000
     21       1.9011      2.00000
     22       1.9094      2.00000
     23       3.1428      2.00000
     24       3.1520      2.00000
     25       3.1524      2.00000
     26       3.1525      2.00000
     27       3.1531      2.00000
     28       3.1622      2.00000
     29       4.4982      2.00000
     30       4.5135      2.00000
     31       4.5142      2.00000
     32       4.5302      2.00000
     33       6.7943      0.00000
     34       6.8081      0.00000
     35       6.8089      0.00000
     36       6.8089      0.00000
     37       6.8095      0.00000
     38       6.8226      0.00000
     39       7.0543      0.00000
     40       7.0545      0.00000
     41       8.6865      0.00000

 k-point     8 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.5626      2.00000
      2      -5.5623      2.00000
      3      -3.7732      2.00000
      4      -3.7568      2.00000
      5      -3.7550      2.00000
      6      -3.7550      2.00000
      7      -3.7533      2.00000
      8      -3.7372      2.00000
      9      -1.0132      2.00000
     10      -0.9953      2.00000
     11      -0.9909      2.00000
     12      -0.9909      2.00000
     13      -0.9865      2.00000
     14      -0.9686      2.00000
     15       1.4126      2.00000
     16       1.4129      2.00000
     17       1.8866      2.00000
     18       1.8946      2.00000
     19       1.8979      2.00000
     20       1.8979      2.00000
     21       1.9011      2.00000
     22       1.9094      2.00000
     23       3.1428      2.00000
     24       3.1520      2.00000
     25       3.1524      2.00000
     26       3.1525      2.00000
     27       3.1531      2.00000
     28       3.1622      2.00000
     29       4.4982      2.00000
     30       4.5135      2.00000
     31       4.5142      2.00000
     32       4.5302      2.00000
     33       6.7943      0.00000
     34       6.8081      0.00000
     35       6.8089      0.00000
     36       6.8089      0.00000
     37       6.8095      0.00000
     38       6.8226      0.00000
     39       7.0543      0.00000
     40       7.0545      0.00000
     41       8.6891      0.00000

 k-point     9 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.5697      2.00000
      2      -5.5563      2.00000
      3      -3.7698      2.00000
      4      -3.7573      2.00000
      5      -3.7562      2.00000
      6      -3.7534      2.00000
      7      -3.7525      2.00000
      8      -3.7353      2.00000
      9      -1.0135      2.00000
     10      -0.9953      2.00000
     11      -0.9932      2.00000
     12      -0.9888      2.00000
     13      -0.9885      2.00000
     14      -0.9868      2.00000
     15       1.4137      2.00000
     16       1.4237      2.00000
     17       1.8948      2.00000
     18       1.8952      2.00000
     19       1.8979      2.00000
     20       1.9028      2.00000
     21       1.9074      2.00000
     22       1.9234      2.00000
     23       3.1337      2.00000
     24       3.1445      2.00000
     25       3.1483      2.00000
     26       3.1548      2.00000
     27       3.1578      2.00000
     28       3.1588      2.00000
     29       4.4948      2.00000
     30       4.5128      2.00000
     31       4.5184      2.00000
     32       4.5185      2.00000
     33       6.7934      0.00000
     34       6.7944      0.00000
     35       6.8083      0.00000
     36       6.8109      0.00000
     37       6.8122      0.00000
     38       6.8139      0.00000
     39       7.0439      0.00000
     40       7.0581      0.00000
     41       8.6913      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -6.0609      2.00000
      2      -4.2847      2.00000
      3      -4.2747      2.00000
      4      -4.2734      2.00000
      5      -4.2642      2.00000
      6      -4.0486      2.00000
      7      -2.3354      2.00000
      8      -2.3248      2.00000
      9      -2.3247      2.00000
     10      -2.3145      2.00000
     11      -0.9361      2.00000
     12      -0.9259      2.00000
     13      -0.9246      2.00000
     14      -0.9144      2.00000
     15      -0.4255      2.00000
     16       2.0257      2.00000
     17       2.0287      2.00000
     18       2.0314      2.00000
     19       2.0343      2.00000
     20       2.7713      2.00000
     21       2.7776      2.00000
     22       2.8754      2.00000
     23       2.8830      2.00000
     24       2.8851      2.00000
     25       2.8927      2.00000
     26       3.8395      2.00000
     27       4.0182      2.00000
     28       4.0296      2.00000
     29       4.0318      2.00000
     30       4.0433      2.00000
     31       4.4772      2.00000
     32       4.4880      2.00000
     33       5.9444      0.00000
     34       6.8686      0.00000
     35       7.2338      0.00000
     36       7.2404      0.00000
     37       7.2439      0.00000
     38       7.2507      0.00000
     39       7.2557      0.00000
     40       7.4415      0.00000
     41       7.4460      0.00000

 k-point    11 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1      -6.0609      2.00000
      2      -4.2861      2.00000
      3      -4.2740      2.00000
      4      -4.2740      2.00000
      5      -4.2626      2.00000
      6      -4.0488      2.00000
      7      -2.3370      2.00000
      8      -2.3256      2.00000
      9      -2.3239      2.00000
     10      -2.3125      2.00000
     11      -0.9372      2.00000
     12      -0.9253      2.00000
     13      -0.9253      2.00000
     14      -0.9135      2.00000
     15      -0.4254      2.00000
     16       2.0255      2.00000
     17       2.0255      2.00000
     18       2.0343      2.00000
     19       2.0346      2.00000
     20       2.7746      2.00000
     21       2.7748      2.00000
     22       2.8725      2.00000
     23       2.8839      2.00000
     24       2.8840      2.00000
     25       2.8954      2.00000
     26       3.8392      2.00000
     27       4.0245      2.00000
     28       4.0307      2.00000
     29       4.0318      2.00000
     30       4.0370      2.00000
     31       4.4823      2.00000
     32       4.4826      2.00000
     33       5.9444      0.00000
     34       6.8686      0.00000
     35       7.2348      0.00000
     36       7.2368      0.00000
     37       7.2464      0.00000
     38       7.2503      0.00000
     39       7.2563      0.00000
     40       7.4440      0.00000
     41       7.4461      0.00000

 k-point    12 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.0609      2.00000
      2      -4.2847      2.00000
      3      -4.2747      2.00000
      4      -4.2734      2.00000
      5      -4.2642      2.00000
      6      -4.0486      2.00000
      7      -2.3354      2.00000
      8      -2.3248      2.00000
      9      -2.3247      2.00000
     10      -2.3145      2.00000
     11      -0.9361      2.00000
     12      -0.9259      2.00000
     13      -0.9246      2.00000
     14      -0.9144      2.00000
     15      -0.4255      2.00000
     16       2.0257      2.00000
     17       2.0287      2.00000
     18       2.0314      2.00000
     19       2.0343      2.00000
     20       2.7713      2.00000
     21       2.7776      2.00000
     22       2.8754      2.00000
     23       2.8830      2.00000
     24       2.8851      2.00000
     25       2.8927      2.00000
     26       3.8395      2.00000
     27       4.0182      2.00000
     28       4.0296      2.00000
     29       4.0318      2.00000
     30       4.0433      2.00000
     31       4.4772      2.00000
     32       4.4880      2.00000
     33       5.9444      0.00000
     34       6.8686      0.00000
     35       7.2338      0.00000
     36       7.2404      0.00000
     37       7.2439      0.00000
     38       7.2507      0.00000
     39       7.2557      0.00000
     40       7.4412      0.00000
     41       7.4457      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.6165      2.00000
      2      -5.1356      2.00000
      3      -4.6220      2.00000
      4      -4.2313      2.00000
      5      -4.2220      2.00000
      6      -3.5692      2.00000
      7      -3.0558      2.00000
      8      -3.0465      2.00000
      9      -1.5488      2.00000
     10      -1.5408      2.00000
     11      -1.2280      2.00000
     12      -0.4652      2.00000
     13      -0.4553      2.00000
     14       0.3590      2.00000
     15       0.7165      2.00000
     16       1.4217      2.00000
     17       1.4273      2.00000
     18       1.4686      2.00000
     19       2.0456      2.00000
     20       2.0888      2.00000
     21       2.0935      2.00000
     22       2.4598      2.00000
     23       2.4654      2.00000
     24       2.7112      2.00000
     25       3.0461      2.00000
     26       3.1563      2.00000
     27       3.4103      2.00000
     28       3.4205      2.00000
     29       3.4556      2.00000
     30       4.0002      2.00000
     31       4.0400      2.00000
     32       4.4996      2.00000
     33       6.6397      0.00000
     34       7.1075      0.00000
     35       7.3690      0.00000
     36       7.6339      0.00000
     37       7.6421      0.00000
     38       7.7643      0.00000
     39       8.0606      0.00000
     40       8.0681      0.00000
     41       8.1408      0.00000

 k-point    14 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.6167      2.00000
      2      -5.1367      2.00000
      3      -4.6218      2.00000
      4      -4.2310      2.00000
      5      -4.2193      2.00000
      6      -3.5706      2.00000
      7      -3.0551      2.00000
      8      -3.0446      2.00000
      9      -1.5553      2.00000
     10      -1.5394      2.00000
     11      -1.2258      2.00000
     12      -0.4752      2.00000
     13      -0.4561      2.00000
     14       0.3568      2.00000
     15       0.7235      2.00000
     16       1.4252      2.00000
     17       1.4304      2.00000
     18       1.4719      2.00000
     19       2.0499      2.00000
     20       2.0883      2.00000
     21       2.0982      2.00000
     22       2.4554      2.00000
     23       2.4653      2.00000
     24       2.7175      2.00000
     25       3.0444      2.00000
     26       3.1532      2.00000
     27       3.4148      2.00000
     28       3.4217      2.00000
     29       3.4513      2.00000
     30       3.9959      2.00000
     31       4.0391      2.00000
     32       4.4941      2.00000
     33       6.6366      0.00000
     34       7.1025      0.00000
     35       7.3671      0.00000
     36       7.6294      0.00000
     37       7.6420      0.00000
     38       7.7607      0.00000
     39       8.0551      0.00000
     40       8.0698      0.00000
     41       8.1426      0.00000

 k-point    15 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.6168      2.00000
      2      -5.1364      2.00000
      3      -4.6211      2.00000
      4      -4.2313      2.00000
      5      -4.2220      2.00000
      6      -3.5667      2.00000
      7      -3.0555      2.00000
      8      -3.0462      2.00000
      9      -1.5498      2.00000
     10      -1.5416      2.00000
     11      -1.2341      2.00000
     12      -0.4659      2.00000
     13      -0.4561      2.00000
     14       0.3533      2.00000
     15       0.7212      2.00000
     16       1.4256      2.00000
     17       1.4289      2.00000
     18       1.4719      2.00000
     19       2.0536      2.00000
     20       2.0910      2.00000
     21       2.0978      2.00000
     22       2.4584      2.00000
     23       2.4635      2.00000
     24       2.7174      2.00000
     25       3.0418      2.00000
     26       3.1560      2.00000
     27       3.4058      2.00000
     28       3.4192      2.00000
     29       3.4547      2.00000
     30       4.0012      2.00000
     31       4.0309      2.00000
     32       4.5007      2.00000
     33       6.6390      0.00000
     34       7.1072      0.00000
     35       7.3684      0.00000
     36       7.6287      0.00000
     37       7.6375      0.00000
     38       7.7622      0.00000
     39       8.0578      0.00000
     40       8.0682      0.00000
     41       8.1394      0.00000

 k-point    16 :       0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.6166      2.00000
      2      -5.1371      2.00000
      3      -4.6222      2.00000
      4      -4.2286      2.00000
      5      -4.2192      2.00000
      6      -3.5743      2.00000
      7      -3.0536      2.00000
      8      -3.0443      2.00000
      9      -1.5533      2.00000
     10      -1.5450      2.00000
     11      -1.2174      2.00000
     12      -0.4749      2.00000
     13      -0.4651      2.00000
     14       0.3602      2.00000
     15       0.7257      2.00000
     16       1.4274      2.00000
     17       1.4308      2.00000
     18       1.4702      2.00000
     19       2.0490      2.00000
     20       2.0874      2.00000
     21       2.0944      2.00000
     22       2.4577      2.00000
     23       2.4626      2.00000
     24       2.7176      2.00000
     25       3.0473      2.00000
     26       3.1494      2.00000
     27       3.4173      2.00000
     28       3.4309      2.00000
     29       3.4472      2.00000
     30       3.9914      2.00000
     31       4.0469      2.00000
     32       4.4873      2.00000
     33       6.6341      0.00000
     34       7.0980      0.00000
     35       7.3659      0.00000
     36       7.6338      0.00000
     37       7.6424      0.00000
     38       7.7598      0.00000
     39       8.0566      0.00000
     40       8.0672      0.00000
     41       8.1455      0.00000

 k-point    17 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.6171      2.00000
      2      -5.1375      2.00000
      3      -4.6215      2.00000
      4      -4.2285      2.00000
      5      -4.2191      2.00000
      6      -3.5719      2.00000
      7      -3.0534      2.00000
      8      -3.0440      2.00000
      9      -1.5541      2.00000
     10      -1.5458      2.00000
     11      -1.2236      2.00000
     12      -0.4757      2.00000
     13      -0.4659      2.00000
     14       0.3545      2.00000
     15       0.7302      2.00000
     16       1.4293      2.00000
     17       1.4334      2.00000
     18       1.4751      2.00000
     19       2.0558      2.00000
     20       2.0912      2.00000
     21       2.0977      2.00000
     22       2.4558      2.00000
     23       2.4611      2.00000
     24       2.7239      2.00000
     25       3.0429      2.00000
     26       3.1488      2.00000
     27       3.4159      2.00000
     28       3.4267      2.00000
     29       3.4470      2.00000
     30       3.9919      2.00000
     31       4.0374      2.00000
     32       4.4885      2.00000
     33       6.6334      0.00000
     34       7.0980      0.00000
     35       7.3653      0.00000
     36       7.6291      0.00000
     37       7.6376      0.00000
     38       7.7576      0.00000
     39       8.0568      0.00000
     40       8.0641      0.00000
     41       8.1447      0.00000

 k-point    18 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6168      2.00000
      2      -5.1364      2.00000
      3      -4.6211      2.00000
      4      -4.2313      2.00000
      5      -4.2220      2.00000
      6      -3.5667      2.00000
      7      -3.0555      2.00000
      8      -3.0462      2.00000
      9      -1.5498      2.00000
     10      -1.5416      2.00000
     11      -1.2341      2.00000
     12      -0.4659      2.00000
     13      -0.4561      2.00000
     14       0.3533      2.00000
     15       0.7212      2.00000
     16       1.4256      2.00000
     17       1.4289      2.00000
     18       1.4719      2.00000
     19       2.0536      2.00000
     20       2.0910      2.00000
     21       2.0978      2.00000
     22       2.4584      2.00000
     23       2.4635      2.00000
     24       2.7174      2.00000
     25       3.0418      2.00000
     26       3.1560      2.00000
     27       3.4058      2.00000
     28       3.4192      2.00000
     29       3.4547      2.00000
     30       4.0012      2.00000
     31       4.0309      2.00000
     32       4.5007      2.00000
     33       6.6390      0.00000
     34       7.1072      0.00000
     35       7.3684      0.00000
     36       7.6287      0.00000
     37       7.6375      0.00000
     38       7.7622      0.00000
     39       8.0578      0.00000
     40       8.0682      0.00000
     41       8.1394      0.00000

 k-point    19 :       0.2500   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.6164      2.00000
      2      -5.1361      2.00000
      3      -4.6224      2.00000
      4      -4.2256      2.00000
      5      -4.2253      2.00000
      6      -3.5729      2.00000
      7      -3.0501      2.00000
      8      -3.0501      2.00000
      9      -1.5466      2.00000
     10      -1.5464      2.00000
     11      -1.2197      2.00000
     12      -0.4649      2.00000
     13      -0.4646      2.00000
     14       0.3623      2.00000
     15       0.7189      2.00000
     16       1.4244      2.00000
     17       1.4268      2.00000
     18       1.4668      2.00000
     19       2.0437      2.00000
     20       2.0887      2.00000
     21       2.0901      2.00000
     22       2.4612      2.00000
     23       2.4631      2.00000
     24       2.7114      2.00000
     25       3.0488      2.00000
     26       3.1531      2.00000
     27       3.4192      2.00000
     28       3.4232      2.00000
     29       3.4519      2.00000
     30       3.9955      2.00000
     31       4.0481      2.00000
     32       4.4927      2.00000
     33       6.6374      0.00000
     34       7.1030      0.00000
     35       7.3677      0.00000
     36       7.6400      0.00000
     37       7.6407      0.00000
     38       7.7632      0.00000
     39       8.0599      0.00000
     40       8.0674      0.00000
     41       8.1441      0.00000

 k-point    20 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.6171      2.00000
      2      -5.1375      2.00000
      3      -4.6215      2.00000
      4      -4.2285      2.00000
      5      -4.2191      2.00000
      6      -3.5719      2.00000
      7      -3.0534      2.00000
      8      -3.0440      2.00000
      9      -1.5541      2.00000
     10      -1.5458      2.00000
     11      -1.2236      2.00000
     12      -0.4757      2.00000
     13      -0.4659      2.00000
     14       0.3545      2.00000
     15       0.7302      2.00000
     16       1.4293      2.00000
     17       1.4334      2.00000
     18       1.4751      2.00000
     19       2.0558      2.00000
     20       2.0912      2.00000
     21       2.0977      2.00000
     22       2.4558      2.00000
     23       2.4611      2.00000
     24       2.7239      2.00000
     25       3.0429      2.00000
     26       3.1488      2.00000
     27       3.4159      2.00000
     28       3.4267      2.00000
     29       3.4470      2.00000
     30       3.9919      2.00000
     31       4.0374      2.00000
     32       4.4885      2.00000
     33       6.6334      0.00000
     34       7.0980      0.00000
     35       7.3653      0.00000
     36       7.6291      0.00000
     37       7.6376      0.00000
     38       7.7576      0.00000
     39       8.0568      0.00000
     40       8.0641      0.00000
     41       8.1447      0.00000

 k-point    21 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.6167      2.00000
      2      -5.1367      2.00000
      3      -4.6218      2.00000
      4      -4.2310      2.00000
      5      -4.2193      2.00000
      6      -3.5706      2.00000
      7      -3.0551      2.00000
      8      -3.0446      2.00000
      9      -1.5553      2.00000
     10      -1.5394      2.00000
     11      -1.2258      2.00000
     12      -0.4752      2.00000
     13      -0.4561      2.00000
     14       0.3568      2.00000
     15       0.7235      2.00000
     16       1.4252      2.00000
     17       1.4304      2.00000
     18       1.4719      2.00000
     19       2.0499      2.00000
     20       2.0883      2.00000
     21       2.0982      2.00000
     22       2.4554      2.00000
     23       2.4653      2.00000
     24       2.7175      2.00000
     25       3.0444      2.00000
     26       3.1532      2.00000
     27       3.4148      2.00000
     28       3.4217      2.00000
     29       3.4513      2.00000
     30       3.9959      2.00000
     31       4.0391      2.00000
     32       4.4941      2.00000
     33       6.6366      0.00000
     34       7.1025      0.00000
     35       7.3671      0.00000
     36       7.6294      0.00000
     37       7.6420      0.00000
     38       7.7607      0.00000
     39       8.0551      0.00000
     40       8.0698      0.00000
     41       8.1426      0.00000

 k-point    22 :      -0.2500    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.6166      2.00000
      2      -5.1371      2.00000
      3      -4.6222      2.00000
      4      -4.2286      2.00000
      5      -4.2192      2.00000
      6      -3.5743      2.00000
      7      -3.0536      2.00000
      8      -3.0443      2.00000
      9      -1.5533      2.00000
     10      -1.5450      2.00000
     11      -1.2174      2.00000
     12      -0.4749      2.00000
     13      -0.4651      2.00000
     14       0.3602      2.00000
     15       0.7257      2.00000
     16       1.4274      2.00000
     17       1.4308      2.00000
     18       1.4702      2.00000
     19       2.0490      2.00000
     20       2.0874      2.00000
     21       2.0944      2.00000
     22       2.4577      2.00000
     23       2.4626      2.00000
     24       2.7176      2.00000
     25       3.0473      2.00000
     26       3.1494      2.00000
     27       3.4173      2.00000
     28       3.4309      2.00000
     29       3.4472      2.00000
     30       3.9914      2.00000
     31       4.0469      2.00000
     32       4.4873      2.00000
     33       6.6341      0.00000
     34       7.0980      0.00000
     35       7.3659      0.00000
     36       7.6338      0.00000
     37       7.6424      0.00000
     38       7.7598      0.00000
     39       8.0566      0.00000
     40       8.0672      0.00000
     41       8.1455      0.00000

 k-point    23 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.6172      2.00000
      2      -5.1372      2.00000
      3      -4.6208      2.00000
      4      -4.2255      2.00000
      5      -4.2252      2.00000
      6      -3.5680      2.00000
      7      -3.0497      2.00000
      8      -3.0495      2.00000
      9      -1.5484      2.00000
     10      -1.5479      2.00000
     11      -1.2320      2.00000
     12      -0.4665      2.00000
     13      -0.4661      2.00000
     14       0.3509      2.00000
     15       0.7281      2.00000
     16       1.4299      2.00000
     17       1.4315      2.00000
     18       1.4749      2.00000
     19       2.0583      2.00000
     20       2.0945      2.00000
     21       2.0980      2.00000
     22       2.4576      2.00000
     23       2.4600      2.00000
     24       2.7240      2.00000
     25       3.0400      2.00000
     26       3.1522      2.00000
     27       3.4144      2.00000
     28       3.4167      2.00000
     29       3.4508      2.00000
     30       3.9971      2.00000
     31       4.0293      2.00000
     32       4.4950      2.00000
     33       6.6360      0.00000
     34       7.1027      0.00000
     35       7.3665      0.00000
     36       7.6305      0.00000
     37       7.6309      0.00000
     38       7.7589      0.00000
     39       8.0579      0.00000
     40       8.0637      0.00000
     41       8.1420      0.00000

 k-point    24 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1      -5.6165      2.00000
      2      -5.1356      2.00000
      3      -4.6220      2.00000
      4      -4.2313      2.00000
      5      -4.2220      2.00000
      6      -3.5692      2.00000
      7      -3.0558      2.00000
      8      -3.0465      2.00000
      9      -1.5488      2.00000
     10      -1.5408      2.00000
     11      -1.2280      2.00000
     12      -0.4652      2.00000
     13      -0.4553      2.00000
     14       0.3590      2.00000
     15       0.7165      2.00000
     16       1.4217      2.00000
     17       1.4273      2.00000
     18       1.4686      2.00000
     19       2.0456      2.00000
     20       2.0888      2.00000
     21       2.0935      2.00000
     22       2.4598      2.00000
     23       2.4654      2.00000
     24       2.7112      2.00000
     25       3.0461      2.00000
     26       3.1563      2.00000
     27       3.4103      2.00000
     28       3.4205      2.00000
     29       3.4556      2.00000
     30       4.0002      2.00000
     31       4.0400      2.00000
     32       4.4996      2.00000
     33       6.6397      0.00000
     34       7.1075      0.00000
     35       7.3690      0.00000
     36       7.6339      0.00000
     37       7.6421      0.00000
     38       7.7643      0.00000
     39       8.0606      0.00000
     40       8.0681      0.00000
     41       8.1408      0.00000

 k-point    25 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8073      2.00000
      2      -4.8535      2.00000
      3      -4.8420      2.00000
      4      -3.8712      2.00000
      5      -3.8619      2.00000
      6      -3.6300      2.00000
      7      -3.6204      2.00000
      8      -2.8024      2.00000
      9      -1.8287      2.00000
     10      -1.3400      2.00000
     11      -1.3305      2.00000
     12      -0.6346      2.00000
     13      -0.6257      2.00000
     14       0.0933      2.00000
     15       0.1041      2.00000
     16       1.2092      2.00000
     17       1.9475      2.00000
     18       1.9567      2.00000
     19       2.0740      2.00000
     20       2.0784      2.00000
     21       2.5616      2.00000
     22       2.6396      2.00000
     23       2.6498      2.00000
     24       2.9472      2.00000
     25       3.2063      2.00000
     26       3.2125      2.00000
     27       3.4624      2.00000
     28       3.4705      2.00000
     29       3.7138      2.00000
     30       3.7341      2.00000
     31       3.7493      2.00000
     32       4.9567      2.00000
     33       6.5221      0.00000
     34       7.1989      0.00000
     35       7.2065      0.00000
     36       7.4119      0.00000
     37       7.4208      0.00000
     38       7.9022      0.00000
     39       7.9130      0.00000
     40       8.0502      0.00000
     41       8.1646      0.00000

 k-point    26 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.8075      2.00000
      2      -4.8485      2.00000
      3      -4.8481      2.00000
      4      -3.8714      2.00000
      5      -3.8592      2.00000
      6      -3.6278      2.00000
      7      -3.6191      2.00000
      8      -2.8069      2.00000
      9      -1.8230      2.00000
     10      -1.3484      2.00000
     11      -1.3303      2.00000
     12      -0.6428      2.00000
     13      -0.6252      2.00000
     14       0.1009      2.00000
     15       0.1011      2.00000
     16       1.2116      2.00000
     17       1.9560      2.00000
     18       1.9572      2.00000
     19       2.0743      2.00000
     20       2.0782      2.00000
     21       2.5677      2.00000
     22       2.6437      2.00000
     23       2.6518      2.00000
     24       2.9440      2.00000
     25       3.2009      2.00000
     26       3.2124      2.00000
     27       3.4691      2.00000
     28       3.4693      2.00000
     29       3.7099      2.00000
     30       3.7369      2.00000
     31       3.7414      2.00000
     32       4.9494      2.00000
     33       6.5174      0.00000
     34       7.1942      0.00000
     35       7.2087      0.00000
     36       7.4130      0.00000
     37       7.4136      0.00000
     38       7.9061      0.00000
     39       7.9094      0.00000
     40       8.0494      0.00000
     41       8.1682      0.00000

 k-point    27 :       0.2500    0.0000   -0.2500
  band No.  band energies     occupation 
      1      -5.8073      2.00000
      2      -4.8535      2.00000
      3      -4.8420      2.00000
      4      -3.8712      2.00000
      5      -3.8619      2.00000
      6      -3.6300      2.00000
      7      -3.6204      2.00000
      8      -2.8024      2.00000
      9      -1.8287      2.00000
     10      -1.3400      2.00000
     11      -1.3305      2.00000
     12      -0.6346      2.00000
     13      -0.6257      2.00000
     14       0.0933      2.00000
     15       0.1041      2.00000
     16       1.2092      2.00000
     17       1.9475      2.00000
     18       1.9567      2.00000
     19       2.0740      2.00000
     20       2.0784      2.00000
     21       2.5616      2.00000
     22       2.6396      2.00000
     23       2.6498      2.00000
     24       2.9472      2.00000
     25       3.2063      2.00000
     26       3.2125      2.00000
     27       3.4624      2.00000
     28       3.4705      2.00000
     29       3.7138      2.00000
     30       3.7341      2.00000
     31       3.7493      2.00000
     32       4.9567      2.00000
     33       6.5221      0.00000
     34       7.1989      0.00000
     35       7.2065      0.00000
     36       7.4119      0.00000
     37       7.4208      0.00000
     38       7.9022      0.00000
     39       7.9130      0.00000
     40       8.0506      0.00000
     41       8.1694      0.00000

 k-point    28 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.8078      2.00000
      2      -4.8545      2.00000
      3      -4.8430      2.00000
      4      -3.8689      2.00000
      5      -3.8597      2.00000
      6      -3.6268      2.00000
      7      -3.6168      2.00000
      8      -2.8111      2.00000
      9      -1.8174      2.00000
     10      -1.3485      2.00000
     11      -1.3385      2.00000
     12      -0.6421      2.00000
     13      -0.6333      2.00000
     14       0.0979      2.00000
     15       0.1087      2.00000
     16       1.2139      2.00000
     17       1.9565      2.00000
     18       1.9653      2.00000
     19       2.0744      2.00000
     20       2.0788      2.00000
     21       2.5737      2.00000
     22       2.6457      2.00000
     23       2.6563      2.00000
     24       2.9404      2.00000
     25       3.2015      2.00000
     26       3.2075      2.00000
     27       3.4678      2.00000
     28       3.4762      2.00000
     29       3.7109      2.00000
     30       3.7273      2.00000
     31       3.7396      2.00000
     32       4.9420      2.00000
     33       6.5130      0.00000
     34       7.1964      0.00000
     35       7.2041      0.00000
     36       7.4059      0.00000
     37       7.4152      0.00000
     38       7.9027      0.00000
     39       7.9132      0.00000
     40       8.0471      0.00000
     41       8.1734      0.00000

 k-point    29 :      -0.2500    0.5000   -0.2500
  band No.  band energies     occupation 
      1      -5.8078      2.00000
      2      -4.8545      2.00000
      3      -4.8430      2.00000
      4      -3.8689      2.00000
      5      -3.8597      2.00000
      6      -3.6268      2.00000
      7      -3.6168      2.00000
      8      -2.8111      2.00000
      9      -1.8174      2.00000
     10      -1.3485      2.00000
     11      -1.3385      2.00000
     12      -0.6421      2.00000
     13      -0.6333      2.00000
     14       0.0979      2.00000
     15       0.1087      2.00000
     16       1.2139      2.00000
     17       1.9565      2.00000
     18       1.9653      2.00000
     19       2.0744      2.00000
     20       2.0788      2.00000
     21       2.5737      2.00000
     22       2.6457      2.00000
     23       2.6563      2.00000
     24       2.9404      2.00000
     25       3.2015      2.00000
     26       3.2075      2.00000
     27       3.4678      2.00000
     28       3.4762      2.00000
     29       3.7109      2.00000
     30       3.7273      2.00000
     31       3.7396      2.00000
     32       4.9420      2.00000
     33       6.5130      0.00000
     34       7.1964      0.00000
     35       7.2041      0.00000
     36       7.4059      0.00000
     37       7.4152      0.00000
     38       7.9026      0.00000
     39       7.9132      0.00000
     40       8.0479      0.00000
     41       8.1767      0.00000

 k-point    30 :       0.5000   -0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.8076      2.00000
      2      -4.8496      2.00000
      3      -4.8468      2.00000
      4      -3.8662      2.00000
      5      -3.8652      2.00000
      6      -3.6236      2.00000
      7      -3.6229      2.00000
      8      -2.8067      2.00000
      9      -1.8233      2.00000
     10      -1.3393      2.00000
     11      -1.3392      2.00000
     12      -0.6340      2.00000
     13      -0.6339      2.00000
     14       0.0937      2.00000
     15       0.1083      2.00000
     16       1.2117      2.00000
     17       1.9561      2.00000
     18       1.9564      2.00000
     19       2.0764      2.00000
     20       2.0767      2.00000
     21       2.5672      2.00000
     22       2.6478      2.00000
     23       2.6480      2.00000
     24       2.9438      2.00000
     25       3.2070      2.00000
     26       3.2071      2.00000
     27       3.4616      2.00000
     28       3.4768      2.00000
     29       3.7140      2.00000
     30       3.7356      2.00000
     31       3.7382      2.00000
     32       4.9492      2.00000
     33       6.5177      0.00000
     34       7.2013      0.00000
     35       7.2015      0.00000
     36       7.4117      0.00000
     37       7.4155      0.00000
     38       7.9077      0.00000
     39       7.9078      0.00000
     40       8.0486      0.00000
     41       8.1697      0.00000

 k-point    31 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.2993      2.00000
      2      -5.2875      2.00000
      3      -4.3992      2.00000
      4      -4.3898      2.00000
      5      -4.3877      2.00000
      6      -4.3785      2.00000
      7      -2.2633      2.00000
      8      -2.2527      2.00000
      9      -2.2526      2.00000
     10      -2.2423      2.00000
     11      -0.1501      2.00000
     12      -0.1402      2.00000
     13      -0.1385      2.00000
     14      -0.1288      2.00000
     15       1.6288      2.00000
     16       1.6318      2.00000
     17       1.6340      2.00000
     18       1.6368      2.00000
     19       1.6998      2.00000
     20       1.7040      2.00000
     21       1.7081      2.00000
     22       1.7136      2.00000
     23       1.7152      2.00000
     24       1.7188      2.00000
     25       3.4457      2.00000
     26       3.4534      2.00000
     27       3.4601      2.00000
     28       3.4675      2.00000
     29       3.9633      2.00000
     30       3.9743      2.00000
     31       3.9763      2.00000
     32       3.9881      2.00000
     33       6.4166      0.00000
     34       6.4226      0.00000
     35       7.6278      0.00000
     36       7.6374      0.00000
     37       7.6392      0.00000
     38       7.6484      0.00000
     39       8.3559      0.00000
     40       8.3622      0.00000
     41       9.5061      0.00000

 k-point    32 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.2935      2.00000
      2      -5.2932      2.00000
      3      -4.4014      2.00000
      4      -4.3888      2.00000
      5      -4.3887      2.00000
      6      -4.3763      2.00000
      7      -2.2647      2.00000
      8      -2.2527      2.00000
      9      -2.2527      2.00000
     10      -2.2406      2.00000
     11      -0.1492      2.00000
     12      -0.1394      2.00000
     13      -0.1393      2.00000
     14      -0.1298      2.00000
     15       1.6273      2.00000
     16       1.6299      2.00000
     17       1.6341      2.00000
     18       1.6383      2.00000
     19       1.6980      2.00000
     20       1.7051      2.00000
     21       1.7109      2.00000
     22       1.7121      2.00000
     23       1.7129      2.00000
     24       1.7218      2.00000
     25       3.4566      2.00000
     26       3.4568      2.00000
     27       3.4568      2.00000
     28       3.4573      2.00000
     29       3.9684      2.00000
     30       3.9753      2.00000
     31       3.9757      2.00000
     32       3.9825      2.00000
     33       6.4196      0.00000
     34       6.4198      0.00000
     35       7.6356      0.00000
     36       7.6378      0.00000
     37       7.6383      0.00000
     38       7.6411      0.00000
     39       8.3586      0.00000
     40       8.3588      0.00000
     41       9.4992      0.00000

 k-point    33 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.2993      2.00000
      2      -5.2875      2.00000
      3      -4.3992      2.00000
      4      -4.3898      2.00000
      5      -4.3877      2.00000
      6      -4.3785      2.00000
      7      -2.2633      2.00000
      8      -2.2527      2.00000
      9      -2.2526      2.00000
     10      -2.2423      2.00000
     11      -0.1501      2.00000
     12      -0.1402      2.00000
     13      -0.1385      2.00000
     14      -0.1288      2.00000
     15       1.6288      2.00000
     16       1.6318      2.00000
     17       1.6340      2.00000
     18       1.6368      2.00000
     19       1.6998      2.00000
     20       1.7040      2.00000
     21       1.7081      2.00000
     22       1.7136      2.00000
     23       1.7152      2.00000
     24       1.7188      2.00000
     25       3.4457      2.00000
     26       3.4534      2.00000
     27       3.4601      2.00000
     28       3.4675      2.00000
     29       3.9633      2.00000
     30       3.9743      2.00000
     31       3.9763      2.00000
     32       3.9881      2.00000
     33       6.4166      0.00000
     34       6.4226      0.00000
     35       7.6278      0.00000
     36       7.6374      0.00000
     37       7.6392      0.00000
     38       7.6484      0.00000
     39       8.3559      0.00000
     40       8.3622      0.00000
     41       9.5041      0.00000

 k-point    34 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1      -5.0715      2.00000
      2      -5.0604      2.00000
      3      -5.0602      2.00000
      4      -5.0495      2.00000
      5      -3.3929      2.00000
      6      -3.3814      2.00000
      7      -3.3804      2.00000
      8      -3.3690      2.00000
      9      -1.2097      2.00000
     10      -1.2013      2.00000
     11      -1.1972      2.00000
     12      -1.1889      2.00000
     13       0.9850      2.00000
     14       0.9951      2.00000
     15       0.9962      2.00000
     16       1.0056      2.00000
     17       1.2668      2.00000
     18       1.2725      2.00000
     19       1.2760      2.00000
     20       1.2817      2.00000
     21       2.6790      2.00000
     22       2.6868      2.00000
     23       2.6891      2.00000
     24       2.6965      2.00000
     25       2.8042      2.00000
     26       2.8062      2.00000
     27       2.8156      2.00000
     28       2.8181      2.00000
     29       3.8708      2.00000
     30       3.8807      2.00000
     31       3.8813      2.00000
     32       3.8917      2.00000
     33       7.6557      0.00000
     34       7.6631      0.00000
     35       7.6664      0.00000
     36       7.6732      0.00000
     37       8.0753      0.00000
     38       8.0826      0.00000
     39       8.0857      0.00000
     40       8.0931      0.00000
     41       8.9039      0.00000

 k-point    35 :       0.2500   -0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.0715      2.00000
      2      -5.0604      2.00000
      3      -5.0602      2.00000
      4      -5.0495      2.00000
      5      -3.3929      2.00000
      6      -3.3814      2.00000
      7      -3.3804      2.00000
      8      -3.3690      2.00000
      9      -1.2097      2.00000
     10      -1.2013      2.00000
     11      -1.1972      2.00000
     12      -1.1889      2.00000
     13       0.9850      2.00000
     14       0.9951      2.00000
     15       0.9962      2.00000
     16       1.0056      2.00000
     17       1.2668      2.00000
     18       1.2725      2.00000
     19       1.2760      2.00000
     20       1.2817      2.00000
     21       2.6790      2.00000
     22       2.6868      2.00000
     23       2.6891      2.00000
     24       2.6965      2.00000
     25       2.8042      2.00000
     26       2.8062      2.00000
     27       2.8156      2.00000
     28       2.8181      2.00000
     29       3.8708      2.00000
     30       3.8807      2.00000
     31       3.8813      2.00000
     32       3.8917      2.00000
     33       7.6557      0.00000
     34       7.6631      0.00000
     35       7.6664      0.00000
     36       7.6732      0.00000
     37       8.0753      0.00000
     38       8.0826      0.00000
     39       8.0857      0.00000
     40       8.0931      0.00000
     41       8.8989      0.00000

 k-point    36 :       0.5000    0.2500   -0.2500
  band No.  band energies     occupation 
      1      -5.0732      2.00000
      2      -5.0613      2.00000
      3      -5.0593      2.00000
      4      -5.0478      2.00000
      5      -3.3902      2.00000
      6      -3.3826      2.00000
      7      -3.3792      2.00000
      8      -3.3719      2.00000
      9      -1.2115      2.00000
     10      -1.2004      2.00000
     11      -1.1980      2.00000
     12      -1.1872      2.00000
     13       0.9855      2.00000
     14       0.9946      2.00000
     15       0.9968      2.00000
     16       1.0053      2.00000
     17       1.2692      2.00000
     18       1.2717      2.00000
     19       1.2765      2.00000
     20       1.2797      2.00000
     21       2.6844      2.00000
     22       2.6869      2.00000
     23       2.6891      2.00000
     24       2.6915      2.00000
     25       2.8042      2.00000
     26       2.8087      2.00000
     27       2.8128      2.00000
     28       2.8178      2.00000
     29       3.8672      2.00000
     30       3.8787      2.00000
     31       3.8833      2.00000
     32       3.8953      2.00000
     33       7.6575      0.00000
     34       7.6645      0.00000
     35       7.6649      0.00000
     36       7.6715      0.00000
     37       8.0760      0.00000
     38       8.0826      0.00000
     39       8.0857      0.00000
     40       8.0924      0.00000
     41       8.9028      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 18.481  25.784  -0.000  -0.000   0.000  -0.001  -0.001   0.000
 25.784  35.979  -0.000  -0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.000   4.185   0.000  -0.000   7.799   0.000  -0.000
 -0.000  -0.000   0.000   4.185  -0.000   0.000   7.799  -0.000
  0.000   0.000  -0.000  -0.000   4.185  -0.000  -0.000   7.799
 -0.001  -0.001   7.799   0.000  -0.000  14.545   0.000  -0.000
 -0.001  -0.001   0.000   7.799  -0.000   0.000  14.545  -0.000
  0.000   0.000  -0.000  -0.000   7.799  -0.000  -0.000  14.545
 total augmentation occupancy for first ion, spin component:            1
  5.203  -1.885  -0.027  -0.027   0.001   0.009   0.009  -0.000
 -1.885   0.801   0.012   0.012  -0.001  -0.004  -0.004   0.000
 -0.027   0.012   2.761   0.000  -0.029  -0.606  -0.000   0.009
 -0.027   0.012   0.000   2.761  -0.029  -0.000  -0.606   0.009
  0.001  -0.001  -0.029  -0.029   2.761   0.009   0.009  -0.606
  0.009  -0.004  -0.606  -0.000   0.009   0.141   0.000  -0.003
  0.009  -0.004  -0.000  -0.606   0.009   0.000   0.141  -0.003
 -0.000   0.000   0.009   0.009  -0.606  -0.003  -0.003   0.141


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


    CHARGE:  cpu time      0.2897: real time      0.2897
    FORLOC:  cpu time      0.0068: real time      0.0068
    FORNL :  cpu time      1.2103: real time      1.2105
    STRESS:  cpu time      3.1587: real time      3.1590
    FORCOR:  cpu time      0.0304: real time      0.0305
    FORHAR:  cpu time      0.0061: real time      0.0061
    MIXING:  cpu time      0.0489: real time      0.0489
    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    25.32941    25.32941    25.32941
  Ewald    -597.29181  -597.30930  -597.30930    -1.06731     0.00599    -1.06731
  Hartree    41.75941    41.75648    41.75648    -0.12812    -0.00056    -0.12812
  E(xc)    -200.21258  -200.21240  -200.21240     0.00841    -0.00010     0.00841
  Local    -240.60737  -240.58730  -240.58730     1.13916    -0.00373     1.13916
  n-local   614.19701   614.19320   614.19320    -0.20830     0.00224    -0.20830
  augment   -93.13054   -93.13031   -93.13031     0.00924    -0.00014     0.00924
  Kinetic   443.13411   443.13482   443.13482     0.14179     0.00022     0.14179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.82236    -6.82541    -6.82541    -0.10513     0.00393    -0.10513
  in kB     -32.12742   -32.14176   -32.14176    -0.49509     0.01849    -0.49509
  external pressure =      -32.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :      340.23
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  5.540893717  5.540893717    -0.090238150  0.090238150  0.090238150
     5.540893717  0.000000000  5.540893717     0.090238150 -0.090238150  0.090238150
     5.540893717  5.540893717  0.000000000     0.090238150  0.090238150 -0.090238150

  length of vectors
     7.836007042  7.836007042  7.836007042     0.156297061  0.156297061  0.156297061


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.178E-01 -.646E+00 -.646E+00   -.150E-01 0.602E+00 0.602E+00   -.824E-02 0.216E+00 0.216E+00   -.195E-04 0.262E-03 0.266E-03
   0.485E-03 0.215E+00 0.215E+00   0.713E-14 -.220E+00 -.220E+00   -.419E-03 -.647E-02 -.648E-02   -.188E-05 -.256E-03 -.247E-03
   0.133E+00 -.141E-01 0.817E-01   -.138E+00 0.429E-01 -.816E-01   -.914E-03 -.170E-01 -.573E-02   -.187E-03 0.562E-04 -.457E-04
   -.133E+00 0.815E-01 -.142E-01   0.138E+00 -.816E-01 0.429E-01   0.756E-03 -.554E-02 -.168E-01   0.193E-03 -.843E-04 0.340E-04
   0.133E+00 0.817E-01 -.141E-01   -.138E+00 -.816E-01 0.429E-01   -.922E-03 -.573E-02 -.170E-01   -.170E-03 -.497E-04 0.481E-04
   -.133E+00 -.142E-01 0.815E-01   0.138E+00 0.429E-01 -.816E-01   0.752E-03 -.168E-01 -.554E-02   0.183E-03 0.337E-04 -.848E-04
   -.112E-03 -.514E-01 -.514E-01   0.693E-14 0.569E-01 0.569E-01   0.984E-04 -.480E-02 -.480E-02   -.171E-04 0.113E-03 0.115E-03
   -.105E-05 0.350E-01 0.350E-01   0.698E-14 -.401E-01 -.401E-01   -.443E-05 0.351E-02 0.351E-02   0.200E-04 -.844E-04 -.937E-04
   0.539E+00 0.305E+00 0.305E+00   -.466E+00 -.275E+00 -.275E+00   -.122E+00 -.985E-01 -.985E-01   -.164E-03 -.288E-05 -.118E-06
   -.553E+00 0.308E+00 0.308E+00   0.477E+00 -.277E+00 -.277E+00   0.130E+00 -.103E+00 -.103E+00   0.189E-03 -.427E-05 -.188E-04
   -.330E-02 -.236E+00 -.243E+00   0.254E-02 0.193E+00 0.198E+00   0.117E-02 0.239E-01 0.264E-01   -.843E-05 0.183E-03 0.159E-03
   0.714E-03 0.818E-01 0.828E-01   -.725E-03 -.719E-01 -.730E-01   0.961E-05 -.627E-02 -.628E-02   -.919E-05 -.161E-03 -.140E-03
   -.330E-02 -.243E+00 -.236E+00   0.254E-02 0.198E+00 0.193E+00   0.118E-02 0.264E-01 0.239E-01   -.135E-04 0.158E-03 0.175E-03
   0.707E-03 0.828E-01 0.818E-01   -.725E-03 -.730E-01 -.719E-01   0.183E-04 -.628E-02 -.627E-02   -.119E-04 -.131E-03 -.152E-03
   0.752E-01 0.731E-02 0.732E-02   -.646E-01 -.798E-02 -.798E-02   -.682E-02 0.584E-03 0.568E-03   -.122E-03 -.195E-04 -.157E-04
   -.752E-01 0.701E-02 0.701E-02   0.646E-01 -.763E-02 -.763E-02   0.685E-02 0.541E-03 0.536E-03   0.137E-03 -.129E-04 -.141E-05
 -----------------------------------------------------------------------------------------------
   -.638E-03 -.182E-04 -.128E-04   -.419E-14 -.294E-14 0.806E-14   0.637E-03 0.188E-04 0.119E-04   -.239E-05 -.419E-06 -.240E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      5.52675      5.52675        -0.005465      0.171925      0.171927
      0.00000      2.77045      2.77045         0.000064     -0.012271     -0.012269
      2.77045      0.00000      2.77045        -0.006554      0.011879     -0.005726
      2.77045      2.77045      5.54089         0.006469     -0.005789      0.011878
      2.77045      2.77045      0.00000        -0.006551     -0.005727      0.011879
      2.77045      5.54089      2.77045         0.006469      0.011877     -0.005791
      5.54089      2.77045      2.77045        -0.000030      0.000752      0.000751
      5.54089      5.54089      5.54089         0.000015     -0.001719     -0.001720
      1.38522      1.38522      1.38522        -0.049597     -0.068605     -0.068605
      1.38522      4.15567      4.15567         0.054391     -0.072220     -0.072223
      4.15567      1.38522      4.15567         0.000411     -0.018665     -0.018235
      4.15567      4.15567      6.92612        -0.000011      0.003513      0.003478
      4.15567      4.15567      1.38522         0.000410     -0.018236     -0.018667
      4.15567      6.92612      4.15567        -0.000012      0.003480      0.003515
      6.92612      4.15567      4.15567         0.003590     -0.000108     -0.000105
      6.92612      6.92612      6.92612        -0.003597     -0.000086     -0.000087
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.000000     -0.000003


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -86.63080804 eV

  energy  without entropy=      -86.63080804  energy(sigma->0) =      -86.63080804
 


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


    POTLOK:  cpu time      0.5043: real time      0.5043


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


     LOOP+:  cpu time     51.4917: real time     51.5015
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   447231. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      25605. kBytes
   fftplans                                :      59784. kBytes
   grid                                    :      92563. kBytes
   one-center                              :         49. kBytes
   wavefun                                 :     239230. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       54.593
                            User time (sec):       53.314
                          System time (sec):        1.279
                         Elapsed time (sec):       54.644
  
                   Maximum memory used (kb):     1950152.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       589072
                          Major page faults:            0
                 Voluntary context switches:         2688
