 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  04:25:54
 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 = Fe2O3 energy compatibility tutorial
   ENCUT = 520
   EDIFF = 1E-6
   NELM = 160
   ALGO = Normal
   ISPIN = 2
   MAGMOM = 5 -5 5 -5 6*0
   ISYM = 0
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   PREC = Accurate
   IBRION = -1
   NSW = 0
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LORBIT = 11
   NCORE = 1
   KPAR = 1
   AMIX = 0.2
   BMIX = 0.0001
   AMIX_MAG = 0.8
   LDAU = .TRUE.
   LDAUTYPE = 2
   LDAUL = 2 -1
   LDAUU = 5.3 0
   LDAUJ = 0 0
   LMAXMIX = 4
   BMIX_MAG = 0.0001

 POTCAR:    PAW_PBE Fe_pv 02Aug2007               
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Fe_pv 02Aug2007               
   SHA256 =  5d22e414b1f82158bf2c7ecb8b97b28fd0923e48cadc1c3bf74d524558f5dd32 Fe_pv/POTCAR          
   COPYR  = (c) Copyright 02Aug2007 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 =Fe:  3pd7s1                                                                              
   LEXCH  = PE                                                                                      
   EATOM  =  2457.4239 eV,  180.6156 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Fe_pv 02Aug2007                                                                 
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.750    partial core radius                                                         
   POMASS =   55.847; ZVAL   =   14.000    mass and valenz                                          
   RCORE  =    2.200    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  293.238; ENMIN  =  219.928 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  578.342                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.249    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.296    radius for radial grids                                                     
   RDEPT  =    1.766    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    8 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -6993.8440   2.0000                                                             
     2  0  0.50      -814.6047   2.0000                                                             
     2  1  1.50      -693.3689   6.0000                                                             
     3  0  0.50       -89.4732   2.0000                                                             
     3  1  1.50       -55.6373   6.0000                                                             
     3  2  2.50        -3.8151   7.0000                                                             
     4  0  0.50        -4.2551   1.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -55.6372668     23  2.000                                                                 
     1     -5.4423304     23  2.000                                                                 
     2     -3.8151096     23  2.200                                                                 
     2     -5.1756922     23  2.200                                                                 
     0     -4.2550951     23  2.200                                                                 
     0     27.2116520     23  2.200                                                                 
     3     -1.3605826     23  2.200                                                                 
  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=            1  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=            2  read in
    real space projection operators read in
  non local Contribution for L=            2  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            6
   number of lm-projection operators is LMMAX =           18
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 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 =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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 Fe_pv 02Aug2007               :
 energy of atom  1       EATOM=-2457.4239
 kinetic energy error for atom=    0.0062 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Fe4 O6
  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  0.648  0.648  0.056-   8 1.96  10 1.96   9 1.96   7 2.09   5 2.09   6 2.09
   2  0.852  0.852  0.444-   8 1.96   9 1.96  10 1.96   6 2.09   5 2.09   7 2.09
   3  0.352  0.352  0.944-   5 1.96   7 1.96   6 1.96  10 2.09   8 2.09   9 2.09
   4  0.148  0.148  0.556-   5 1.96   6 1.96   7 1.96   9 2.09   8 2.09  10 2.09
   5  0.444  0.056  0.750-   4 1.96   3 1.96   1 2.09   2 2.09
   6  0.750  0.444  0.750-   4 1.96   3 1.96   2 2.09   1 2.09
   7  0.056  0.750  0.750-   3 1.96   4 1.96   1 2.09   2 2.09
   8  0.556  0.944  0.250-   2 1.96   1 1.96   3 2.09   4 2.09
   9  0.250  0.556  0.250-   2 1.96   1 1.96   4 2.09   3 2.09
  10  0.944  0.250  0.250-   1 1.96   2 1.96   3 2.09   4 2.09
 

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 :     100.6872

  direct lattice vectors                    reciprocal lattice vectors
    -2.518410300 -4.362014594 -0.000000000    -0.198537943 -0.114625935 -0.072735776
     2.518410300 -4.362014594 -0.000000000     0.198537943 -0.114625935 -0.072735776
    -0.000000000 -2.908009729  4.582797533    -0.000000000 -0.000000000  0.218207327

  length of vectors
     5.036820600  5.036820600  5.427573474     0.240513851  0.240513851  0.218207327

  position of ions in fractional coordinates (direct lattice)
     0.647840000  0.647840000  0.056480000
     0.852160000  0.852160000  0.443520000
     0.352160000  0.352160000  0.943520000
     0.147840000  0.147840000  0.556480000
     0.443900000  0.056100000  0.750000000
     0.750000000  0.443900000  0.750000000
     0.056100000  0.750000000  0.750000000
     0.556100000  0.943900000  0.250000000
     0.250000000  0.556100000  0.250000000
     0.943900000  0.250000000  0.250000000

  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

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

 
 
 KPOINTS: Fe2O3 teaching SCF                      

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.066179314 -0.038208645 -0.024245259     0.333333333  0.000000000 -0.000000000
     0.066179314 -0.038208645 -0.024245259    -0.000000000  0.333333333  0.000000000
    -0.000000000 -0.000000000  0.072735776     0.000000000  0.000000000  0.333333333

  Length of vectors
     0.080171284  0.080171284  0.072735776

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     14 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.333333  0.000000  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
 -0.333333 -0.333333 -0.333333      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.333333  0.333333      2.000000
 -0.333333  0.000000 -0.333333      2.000000
 -0.333333  0.333333  0.000000      2.000000
 -0.333333  0.333333  0.333333      2.000000
 -0.333333  0.333333 -0.333333      2.000000
  0.000000  0.000000  0.333333      2.000000
 -0.333333  0.000000  0.333333      2.000000
  0.000000 -0.333333  0.333333      2.000000
  0.333333  0.333333 -0.333333      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000 -0.000000  0.000000      1.000000
 -0.066179 -0.038209 -0.024245      2.000000
  0.066179 -0.038209 -0.024245      2.000000
 -0.000000  0.076417 -0.024245      2.000000
  0.000000 -0.076417 -0.048491      2.000000
  0.066179 -0.038209  0.048491      2.000000
  0.066179  0.038209 -0.048491      2.000000
  0.132359 -0.000000  0.000000      2.000000
  0.132359 -0.000000  0.072736      2.000000
  0.132359  0.000000 -0.072736      2.000000
 -0.000000 -0.000000  0.072736      2.000000
  0.066179  0.038209  0.096981      2.000000
 -0.066179  0.038209  0.096981      2.000000
  0.000000 -0.076417 -0.121226      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     14   k-points in BZ     NKDIM =     14   number of bands    NBANDS=     55
   number of dos      NEDOS =    301   number of ions     NIONS =     10
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  64000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  19023
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   40
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=   80
   support grid    NGXF=    80 NGYF=   80 NGZF=   80
   ions per type =               4   6
   NGX,Y,Z   is equivalent  to a cutoff of  13.20, 13.20, 12.25 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.40, 26.40, 24.50 a.u.

 SYSTEM =  Fe2O3 energy compatibility tutorial     
 POSCAR =  Fe4 O6                                  

 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  =      2    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  =  520.0 eV  38.22 Ry    6.18 a.u.   9.37  9.37 10.09*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    160;   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     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.580E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  55.85 16.00
  Ionic Valenz
   ZVAL   =  14.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      92.0000    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     =   0.20;   BMIX     =  0.00
     AMIX_MAG =   0.80;   BMIX_MAG =  0.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.45E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      10.07        67.95
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.588593  3.002006 34.336046  2.523628
  Thomas-Fermi vector in A             =   2.687573
 
 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       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 
 LDA+U is selected, type is set to LDAUTYPE =  2
   angular momentum for each species LDAUL =     2   -1
   U (eV)           for each species LDAUU =   5.3  0.0
   J (eV)           for each species LDAUJ =   0.0  0.0
 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
 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 =  0.2000 and BMIX =      0.0001
 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  :      520.00
  volume of cell :      100.69
      direct lattice vectors                 reciprocal lattice vectors
    -2.518410300 -4.362014594 -0.000000000    -0.198537943 -0.114625935 -0.072735776
     2.518410300 -4.362014594 -0.000000000     0.198537943 -0.114625935 -0.072735776
    -0.000000000 -2.908009729  4.582797533    -0.000000000 -0.000000000  0.218207327

  length of vectors
     5.036820600  5.036820600  5.427573474     0.240513851  0.240513851  0.218207327


 
 k-points in units of 2pi/SCALE and weight: Fe2O3 teaching SCF                      
   0.00000000 -0.00000000  0.00000000       0.037
  -0.06617931 -0.03820864 -0.02424526       0.074
   0.06617931 -0.03820864 -0.02424526       0.074
  -0.00000000  0.07641729 -0.02424526       0.074
   0.00000000 -0.07641729 -0.04849052       0.074
   0.06617931 -0.03820864  0.04849052       0.074
   0.06617931  0.03820864 -0.04849052       0.074
   0.13235863 -0.00000000  0.00000000       0.074
   0.13235863 -0.00000000  0.07273578       0.074
   0.13235863  0.00000000 -0.07273578       0.074
  -0.00000000 -0.00000000  0.07273578       0.074
   0.06617931  0.03820864  0.09698103       0.074
  -0.06617931  0.03820864  0.09698103       0.074
   0.00000000 -0.07641729 -0.12122629       0.074
 
 k-points in reciprocal lattice and weights: Fe2O3 teaching SCF                      
   0.00000000  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.00000000       0.074
   0.00000000  0.33333333  0.00000000       0.074
  -0.33333333 -0.33333333 -0.33333333       0.074
   0.33333333  0.33333333  0.00000000       0.074
   0.00000000  0.33333333  0.33333333       0.074
  -0.33333333  0.00000000 -0.33333333       0.074
  -0.33333333  0.33333333  0.00000000       0.074
  -0.33333333  0.33333333  0.33333333       0.074
  -0.33333333  0.33333333 -0.33333333       0.074
   0.00000000  0.00000000  0.33333333       0.074
  -0.33333333  0.00000000  0.33333333       0.074
   0.00000000 -0.33333333  0.33333333       0.074
   0.33333333  0.33333333 -0.33333333       0.074
 
 position of ions in fractional coordinates (direct lattice) 
   0.64784000  0.64784000  0.05648000
   0.85216000  0.85216000  0.44352000
   0.35216000  0.35216000  0.94352000
   0.14784000  0.14784000  0.55648000
   0.44390000  0.05610000  0.75000000
   0.75000000  0.44390000  0.75000000
   0.05610000  0.75000000  0.75000000
   0.55610000  0.94390000  0.25000000
   0.25000000  0.55610000  0.25000000
   0.94390000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
  -0.00000000 -5.81601946  0.25883640
  -0.00000000 -8.72402919  2.03256236
  -0.00000000 -5.81601946  4.32396113
  -0.00000000 -2.90800973  2.55023517
  -0.97663951 -4.36201459  3.43709815
  -0.77088539 -7.38881652  3.43709815
   1.74752491 -5.69722726  3.43709815
   0.97663951 -7.27002432  1.14569938
   0.77088539 -4.24322240  1.14569938
  -1.74752491 -5.93481166  1.14569938
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    2699
 k-point     2 :   0.3333 0.0000 0.0000  plane waves:    2696
 k-point     3 :   0.0000 0.3333 0.0000  plane waves:    2696
 k-point     4 :  -0.3333-0.3333-0.3333  plane waves:    2696
 k-point     5 :   0.3333 0.3333 0.0000  plane waves:    2719
 k-point     6 :   0.0000 0.3333 0.3333  plane waves:    2719
 k-point     7 :  -0.3333 0.0000-0.3333  plane waves:    2719
 k-point     8 :  -0.3333 0.3333 0.0000  plane waves:    2706
 k-point     9 :  -0.3333 0.3333 0.3333  plane waves:    2706
 k-point    10 :  -0.3333 0.3333-0.3333  plane waves:    2706
 k-point    11 :   0.0000 0.0000 0.3333  plane waves:    2732
 k-point    12 :  -0.3333 0.0000 0.3333  plane waves:    2715
 k-point    13 :   0.0000-0.3333 0.3333  plane waves:    2715
 k-point    14 :   0.3333 0.3333-0.3333  plane waves:    2715

 maximum and minimum number of plane-waves per node :      2732     2696

 maximum number of plane-waves:      2732
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   10
   IXMIN=   -9   IYMIN=   -9   IZMIN=  -10


 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   176850. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      11452. kBytes
   fftplans                                :      17864. kBytes
   grid                                    :      46950. kBytes
   one-center                              :        311. kBytes
   wavefun                                 :      70273. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 21
  (NGX  = 80   NGY  = 80   NGZ  = 80)
  gives a total of   7581 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      92.0000000 magnetization       0.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         18254 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.381
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0075: real time      0.0075


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




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


    POTLOK:  cpu time      0.0544: real time      0.0545
    SETDIJ:  cpu time      1.1958: real time      1.1946
     EDDAV:  cpu time      2.0898: real time      2.0875
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3409: real time      3.3375

 eigenvalue-minimisations  :  3119
 total energy-change (2. order) : 0.1432763E+04  (-0.5084420E+04)
 number of electron      92.0000000 magnetization       0.0000000
 augmentation part       92.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3480.84768749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       457.81893499
  PAW double counting   =     10075.17405713   -10397.60031737
  entropy T*S    EENTRO =        -0.00516035
  eigenvalues    EBANDS =       379.83352648
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1432.76336423 eV

  energy without entropy =     1432.76852457  energy(sigma->0) =     1432.76594440


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




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


     EDDAV:  cpu time      1.8231: real time      1.8216
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8240: real time      1.8226

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.1279478E+04  (-0.1214800E+04)
 number of electron      92.0000000 magnetization       0.0000000
 augmentation part       92.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3480.84768749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       457.81893499
  PAW double counting   =     10075.17405713   -10397.60031737
  entropy T*S    EENTRO =        -0.00911864
  eigenvalues    EBANDS =      -899.64085460
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       153.28502486 eV

  energy without entropy =      153.29414350  energy(sigma->0) =      153.28958418


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




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


     EDDAV:  cpu time      2.2109: real time      2.2087
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.2114: real time      2.2093

 eigenvalue-minimisations  :  3916
 total energy-change (2. order) :-0.2251435E+03  (-0.2111904E+03)
 number of electron      92.0000000 magnetization       0.0000000
 augmentation part       92.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3480.84768749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       457.81893499
  PAW double counting   =     10075.17405713   -10397.60031737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1124.79342997
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -71.85843187 eV

  energy without entropy =      -71.85843187  energy(sigma->0) =      -71.85843187


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




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


     EDDAV:  cpu time      1.9424: real time      1.9406
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.9430: real time      1.9413

 eigenvalue-minimisations  :  3332
 total energy-change (2. order) :-0.1518559E+02  (-0.1511818E+02)
 number of electron      92.0000000 magnetization       0.0000000
 augmentation part       92.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3480.84768749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       457.81893499
  PAW double counting   =     10075.17405713   -10397.60031737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1139.97901683
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.04401873 eV

  energy without entropy =      -87.04401873  energy(sigma->0) =      -87.04401873


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




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


     EDDAV:  cpu time      2.1191: real time      2.1171
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2225: real time      0.2224
    MIXING:  cpu time      0.0207: real time      0.0207
    --------------------------------------------
      LOOP:  cpu time      2.3628: real time      2.3607

 eigenvalue-minimisations  :  3739
 total energy-change (2. order) :-0.2909797E+00  (-0.2905057E+00)
 number of electron      92.0000036 magnetization       0.0000000
 augmentation part       36.1333009 magnetization      -0.0000563

 Broyden mixing:
  rms(total) = 0.49573E+01    rms(broyden)= 0.49571E+01
  rms(prec ) = 0.78052E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3480.84768749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       457.81893499
  PAW double counting   =     10075.17405713   -10397.60031737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1140.26999654
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.33499844 eV

  energy without entropy =      -87.33499844  energy(sigma->0) =      -87.33499844


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




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


    POTLOK:  cpu time      0.0193: real time      0.0193
    SETDIJ:  cpu time      1.3549: real time      1.3537
     EDDAV:  cpu time      2.2432: real time      2.2412
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2058: real time      0.2055
    MIXING:  cpu time      0.0212: real time      0.0211
    --------------------------------------------
      LOOP:  cpu time      3.8449: real time      3.8414

 eigenvalue-minimisations  :  4015
 total energy-change (2. order) : 0.1824078E+02  (-0.4664872E+01)
 number of electron      92.0000038 magnetization      -0.0000000
 augmentation part       36.9002688 magnetization       0.0004932

 Broyden mixing:
  rms(total) = 0.46582E+01    rms(broyden)= 0.46582E+01
  rms(prec ) = 0.54267E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2805
  0.2805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3402.46559815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       457.81706131
  PAW double counting   =     10288.95612287   -10595.95765278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1215.83416267
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.09421859 eV

  energy without entropy =      -69.09421859  energy(sigma->0) =      -69.09421859


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




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


    POTLOK:  cpu time      0.0165: real time      0.0165
    SETDIJ:  cpu time      1.3536: real time      1.3526
     EDDAV:  cpu time      2.2253: real time      2.2232
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2063: real time      0.2061
    MIXING:  cpu time      0.0214: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time      3.8237: real time      3.8203

 eigenvalue-minimisations  :  4009
 total energy-change (2. order) : 0.2561921E+01  (-0.4011850E+01)
 number of electron      92.0000039 magnetization       0.0000000
 augmentation part       37.7398211 magnetization      -0.0000099

 Broyden mixing:
  rms(total) = 0.44328E+01    rms(broyden)= 0.44328E+01
  rms(prec ) = 0.45377E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5594
  1.5594  1.5594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3348.38629826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       458.14494479
  PAW double counting   =     10773.24299321   -11082.47399873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1265.44994902
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.53229716 eV

  energy without entropy =      -66.53229716  energy(sigma->0) =      -66.53229716


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




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


    POTLOK:  cpu time      0.0163: real time      0.0163
    SETDIJ:  cpu time      1.3524: real time      1.3513
     EDDAV:  cpu time      2.0247: real time      2.0227
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2069: real time      0.2066
    MIXING:  cpu time      0.0214: real time      0.0214
    --------------------------------------------
      LOOP:  cpu time      3.6222: real time      3.6189

 eigenvalue-minimisations  :  3534
 total energy-change (2. order) :-0.2891119E+01  (-0.3343467E+01)
 number of electron      92.0000038 magnetization      -0.0000000
 augmentation part       36.6872298 magnetization      -0.0003850

 Broyden mixing:
  rms(total) = 0.29697E+01    rms(broyden)= 0.29696E+01
  rms(prec ) = 0.38191E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2510
  1.2436  1.2547  1.2547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3394.02564284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       455.60160742
  PAW double counting   =     11397.14069748   -11732.83631662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1193.69377293
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.42341665 eV

  energy without entropy =      -69.42341665  energy(sigma->0) =      -69.42341665


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




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


    POTLOK:  cpu time      0.0164: real time      0.0164
    SETDIJ:  cpu time      1.3529: real time      1.3517
     EDDAV:  cpu time      2.3186: real time      2.3164
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2055: real time      0.2053
    MIXING:  cpu time      0.0216: real time      0.0216
    --------------------------------------------
      LOOP:  cpu time      3.9155: real time      3.9120

 eigenvalue-minimisations  :  4149
 total energy-change (2. order) : 0.3073615E+01  (-0.1422775E+01)
 number of electron      92.0000039 magnetization       0.0000000
 augmentation part       37.4302019 magnetization       0.0000904

 Broyden mixing:
  rms(total) = 0.17689E+01    rms(broyden)= 0.17689E+01
  rms(prec ) = 0.17875E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0054
  4.4854  1.3139  1.3139  0.9082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3340.19284502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.78907783
  PAW double counting   =     11709.50034462   -12038.27812996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1252.55826009
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.34980178 eV

  energy without entropy =      -66.34980178  energy(sigma->0) =      -66.34980178


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




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


    POTLOK:  cpu time      0.0165: real time      0.0164
    SETDIJ:  cpu time      1.3588: real time      1.3578
     EDDAV:  cpu time      2.1571: real time      2.1551
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2071: real time      0.2070
    MIXING:  cpu time      0.0217: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time      3.7618: real time      3.7586

 eigenvalue-minimisations  :  3823
 total energy-change (2. order) :-0.8342625E+00  (-0.6118445E+00)
 number of electron      92.0000039 magnetization       0.0000000
 augmentation part       37.6091689 magnetization      -0.0020549

 Broyden mixing:
  rms(total) = 0.95378E+00    rms(broyden)= 0.95372E+00
  rms(prec ) = 0.14540E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7042
  4.2849  1.3132  1.3132  0.8049  0.8049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3316.26338261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.49641731
  PAW double counting   =     12494.71398869   -12835.63693008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1264.88416846
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.18406431 eV

  energy without entropy =      -67.18406431  energy(sigma->0) =      -67.18406431


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




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


    POTLOK:  cpu time      0.0165: real time      0.0165
    SETDIJ:  cpu time      1.3575: real time      1.3563
     EDDAV:  cpu time      2.1396: real time      2.1377
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2060: real time      0.2059
    MIXING:  cpu time      0.0219: real time      0.0219
    --------------------------------------------
      LOOP:  cpu time      3.7422: real time      3.7388

 eigenvalue-minimisations  :  3826
 total energy-change (2. order) : 0.4907815E+00  (-0.1614209E+00)
 number of electron      92.0000039 magnetization       0.0000000
 augmentation part       37.3307992 magnetization      -0.0002143

 Broyden mixing:
  rms(total) = 0.29376E+00    rms(broyden)= 0.29375E+00
  rms(prec ) = 0.43194E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4540
  4.3187  1.3130  1.3130  0.7355  0.7355  0.3080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3324.72510032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.09719063
  PAW double counting   =     12500.17981341   -12842.98486318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1253.65033422
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.69328285 eV

  energy without entropy =      -66.69328285  energy(sigma->0) =      -66.69328285


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




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


    POTLOK:  cpu time      0.0165: real time      0.0165
    SETDIJ:  cpu time      1.3534: real time      1.3522
     EDDAV:  cpu time      1.9927: real time      1.9908
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.2059: real time      0.2056
    MIXING:  cpu time      0.0224: real time      0.0223
    --------------------------------------------
      LOOP:  cpu time      3.5914: real time      3.5880

 eigenvalue-minimisations  :  3439
 total energy-change (2. order) :-0.2413005E-01  (-0.7301666E-02)
 number of electron      92.0000039 magnetization       0.0000000
 augmentation part       37.3620144 magnetization      -0.0001756

 Broyden mixing:
  rms(total) = 0.32919E+00    rms(broyden)= 0.32919E+00
  rms(prec ) = 0.47140E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5398
  4.4413  1.2396  1.2396  1.0030  1.0030  0.9262  0.9262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3322.74608114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       456.08340365
  PAW double counting   =     12512.10527548   -12854.84768037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1255.70234135
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.71741289 eV

  energy without entropy =      -66.71741289  energy(sigma->0) =      -66.71741289


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




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


    POTLOK:  cpu time      0.0165: real time      0.0165
    SETDIJ:  cpu time      1.3531: real time      1.3521
     EDDAV:  cpu time      2.2438: real time      2.2418
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2049: real time      0.2047
    MIXING:  cpu time      0.0226: real time      0.0227
    --------------------------------------------
      LOOP:  cpu time      3.8414: real time      3.8383

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) : 0.4531385E-01  (-0.1384375E-01)
 number of electron      92.0000039 magnetization      -0.0000000
 augmentation part       37.3300259 magnetization      -0.0004966

 Broyden mixing:
  rms(total) = 0.72606E-01    rms(broyden)= 0.72582E-01
  rms(prec ) = 0.13425E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6138
  4.8343  2.1664  1.3345  1.3345  0.9277  0.9277  0.6925  0.6925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3320.47629100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       455.75691503
  PAW double counting   =     12578.41830475   -12922.28748977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1256.47354888
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.67209904 eV

  energy without entropy =      -66.67209904  energy(sigma->0) =      -66.67209904


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




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


    POTLOK:  cpu time      0.0163: real time      0.0163
    SETDIJ:  cpu time      1.3548: real time      1.3535
     EDDAV:  cpu time      2.0402: real time      2.0385
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2064: real time      0.2062
    MIXING:  cpu time      0.0230: real time      0.0230
    --------------------------------------------
      LOOP:  cpu time      3.6412: real time      3.6380

 eigenvalue-minimisations  :  3547
 total energy-change (2. order) :-0.1805679E-02  (-0.3639935E-02)
 number of electron      92.0000039 magnetization      -0.0000000
 augmentation part       37.3541462 magnetization      -0.0002909

 Broyden mixing:
  rms(total) = 0.60363E-01    rms(broyden)= 0.60355E-01
  rms(prec ) = 0.98473E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6853
  4.9869  3.0531  1.3812  1.3812  0.9733  0.9733  0.9018  0.7587  0.7587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3317.06640035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       455.61226672
  PAW double counting   =     12603.29096174   -12947.08221244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1259.81853123
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.67390472 eV

  energy without entropy =      -66.67390472  energy(sigma->0) =      -66.67390472


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




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


    POTLOK:  cpu time      0.0165: real time      0.0165
    SETDIJ:  cpu time      1.3546: real time      1.3535
     EDDAV:  cpu time      2.2220: real time      2.2198
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.2041: real time      0.2040
    MIXING:  cpu time      0.0235: real time      0.0235
    --------------------------------------------
      LOOP:  cpu time      3.8213: real time      3.8178

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) :-0.1146688E-02  (-0.4502528E-02)
 number of electron      92.0000038 magnetization       0.0000000
 augmentation part       37.3197600 magnetization       0.0002903

 Broyden mixing:
  rms(total) = 0.49295E-01    rms(broyden)= 0.49282E-01
  rms(prec ) = 0.90255E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7142
  5.2485  3.4100  1.2964  1.2964  1.3720  1.2235  0.9226  0.9226  0.7249  0.7249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3318.43378811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       455.54853452
  PAW double counting   =     12612.35841335   -12956.54721074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1257.99101126
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.67505141 eV

  energy without entropy =      -66.67505141  energy(sigma->0) =      -66.67505141


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




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


    POTLOK:  cpu time      0.0164: real time      0.0163
    SETDIJ:  cpu time      1.3543: real time      1.3531
     EDDAV:  cpu time      2.2015: real time      2.1996
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      0.2058: real time      0.2054
    MIXING:  cpu time      0.0236: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time      3.8021: real time      3.7986

 eigenvalue-minimisations  :  3942
 total energy-change (2. order) : 0.2436758E-02  (-0.5781132E-03)
 number of electron      92.0000039 magnetization       0.0000000
 augmentation part       37.3266754 magnetization       0.0002491

 Broyden mixing:
  rms(total) = 0.34477E-01    rms(broyden)= 0.34476E-01
  rms(prec ) = 0.55973E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7100
  5.2658  3.7306  1.4666  1.4666  1.5505  1.1438  0.9720  0.9720  0.7438  0.7438
  0.7547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3318.89298885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       455.60628892
  PAW double counting   =     12610.63546141   -12954.75305027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1257.65833670
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.67261465 eV

  energy without entropy =      -66.67261465  energy(sigma->0) =      -66.67261465


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.0163: real time      0.0163
    SETDIJ:  cpu time      1.3548: real time      1.3536
     EDDAV:  cpu time      1.9130: real time      1.9114
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2050: real time      0.2048
    MIXING:  cpu time      0.0242: real time      0.0242
    --------------------------------------------
      LOOP:  cpu time      3.5139: real time      3.5109

 eigenvalue-minimisations  :  3283
 total energy-change (2. order) : 0.7268293E-03  (-0.2007693E-03)
 number of electron      92.0000039 magnetization       0.0000000
 augmentation part       37.3200881 magnetization       0.0000610

 Broyden mixing:
  rms(total) = 0.19106E-01    rms(broyden)= 0.19105E-01
  rms(prec ) = 0.33269E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7719
  5.4499  4.3118  1.8067  1.8067  1.3813  0.7491  0.7491  1.0708  1.0708  0.9426
  0.9617  0.9617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3319.95010788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       455.65128026
  PAW double counting   =     12607.03685237   -12951.17320230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1256.62672111
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.67188782 eV

  energy without entropy =      -66.67188782  energy(sigma->0) =      -66.67188782


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0164: real time      0.0163
    SETDIJ:  cpu time      1.3542: real time      1.3531
     EDDAV:  cpu time      2.0719: real time      2.0699
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2053: real time      0.2052
    MIXING:  cpu time      0.0245: real time      0.0245
    --------------------------------------------
      LOOP:  cpu time      3.6729: real time      3.6697

 eigenvalue-minimisations  :  3622
 total energy-change (2. order) : 0.3034810E-03  (-0.7300679E-04)
 number of electron      92.0000039 magnetization       0.0000000
 augmentation part       37.3213052 magnetization       0.0000247

 Broyden mixing:
  rms(total) = 0.95721E-02    rms(broyden)= 0.95705E-02
  rms(prec ) = 0.15327E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7643
  5.3994  4.7303  2.0348  1.5761  1.5761  1.1943  1.1943  0.7437  0.7437  1.0059
  1.0059  1.0079  0.7233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3320.32647261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       455.66882380
  PAW double counting   =     12604.16701786   -12948.25889622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1256.31206800
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.67158434 eV

  energy without entropy =      -66.67158434  energy(sigma->0) =      -66.67158434


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0164: real time      0.0164
    SETDIJ:  cpu time      1.3569: real time      1.3556
     EDDAV:  cpu time      1.8946: real time      1.8928
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.2068: real time      0.2067
    MIXING:  cpu time      0.0251: real time      0.0251
    --------------------------------------------
      LOOP:  cpu time      3.5004: real time      3.4973

 eigenvalue-minimisations  :  3250
 total energy-change (2. order) : 0.6470119E-04  (-0.3258219E-04)
 number of electron      92.0000039 magnetization       0.0000000
 augmentation part       37.3190048 magnetization       0.0000066

 Broyden mixing:
  rms(total) = 0.31531E-02    rms(broyden)= 0.31515E-02
  rms(prec ) = 0.55301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7900
  5.5514  4.9888  2.0543  2.0543  1.5041  1.3223  1.3223  0.7451  0.7451  0.9936
  0.9936  0.9979  0.9979  0.7897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3320.76859759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       455.68595870
  PAW double counting   =     12602.97145343   -12947.07202881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1255.87831620
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.67151964 eV

  energy without entropy =      -66.67151964  energy(sigma->0) =      -66.67151964


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0165: real time      0.0165
    SETDIJ:  cpu time      1.3589: real time      1.3576
     EDDAV:  cpu time      2.1476: real time      2.1456
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2061: real time      0.2058
    MIXING:  cpu time      0.0258: real time      0.0258
    --------------------------------------------
      LOOP:  cpu time      3.7554: real time      3.7518

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) : 0.6448392E-05  (-0.6969643E-05)
 number of electron      92.0000039 magnetization       0.0000000
 augmentation part       37.3197322 magnetization       0.0000118

 Broyden mixing:
  rms(total) = 0.37004E-02    rms(broyden)= 0.36998E-02
  rms(prec ) = 0.37806E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7765
  5.6006  4.7631  2.4381  2.4381  1.5108  1.3525  1.3525  0.7455  0.7455  1.0318
  1.0318  1.1836  0.8834  0.8834  0.6863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3320.86622639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       455.69095356
  PAW double counting   =     12601.96178447   -12946.02854022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1255.81949544
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.67151319 eV

  energy without entropy =      -66.67151319  energy(sigma->0) =      -66.67151319


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0165: real time      0.0165
    SETDIJ:  cpu time      1.3539: real time      1.3529
     EDDAV:  cpu time      1.8822: real time      1.8804
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2053: real time      0.2052
    MIXING:  cpu time      0.0261: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time      3.4845: real time      3.4816

 eigenvalue-minimisations  :  3206
 total energy-change (2. order) :-0.2508762E-05  (-0.1126702E-05)
 number of electron      92.0000039 magnetization      -0.0000000
 augmentation part       37.3196164 magnetization       0.0000111

 Broyden mixing:
  rms(total) = 0.22512E-02    rms(broyden)= 0.22512E-02
  rms(prec ) = 0.28001E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8345
  5.7515  4.5431  3.1274  3.1274  1.5434  1.5434  1.3378  1.1933  1.1933  0.7449
  0.7449  0.9856  0.9856  0.9921  0.8335  0.7049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3320.82028606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       455.68866506
  PAW double counting   =     12602.47996587   -12946.53840880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1255.87146261
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.67151570 eV

  energy without entropy =      -66.67151570  energy(sigma->0) =      -66.67151570


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.0164: real time      0.0164
    SETDIJ:  cpu time      1.3539: real time      1.3527
     EDDAV:  cpu time      1.5143: real time      1.5130
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.2067: real time      0.2064
    MIXING:  cpu time      0.0265: real time      0.0265
    --------------------------------------------
      LOOP:  cpu time      3.1185: real time      3.1156

 eigenvalue-minimisations  :  2286
 total energy-change (2. order) : 0.1697215E-05  (-0.2134735E-06)
 number of electron      92.0000039 magnetization      -0.0000000
 augmentation part       37.3194397 magnetization       0.0000014

 Broyden mixing:
  rms(total) = 0.12264E-02    rms(broyden)= 0.12264E-02
  rms(prec ) = 0.16088E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8230
  6.0202  4.4588  4.4588  2.3202  1.8907  1.4583  1.4583  1.1669  1.1669  0.7450
  0.7450  0.9722  0.9722  0.9223  0.8834  0.7279  0.6242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3320.88214153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       455.69128280
  PAW double counting   =     12602.34865716   -12946.39370119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1255.82562207
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.67151400 eV

  energy without entropy =      -66.67151400  energy(sigma->0) =      -66.67151400


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.0165: real time      0.0165
    SETDIJ:  cpu time      1.3541: real time      1.3527
     EDDAV:  cpu time      1.8981: real time      1.8965
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2692: real time      3.2661

 eigenvalue-minimisations  :  3259
 total energy-change (2. order) : 0.6849741E-06  (-0.6001089E-06)
 number of electron      92.0000039 magnetization      -0.0000000
 augmentation part       37.3194397 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       454.19445469
  Ewald energy   TEWEN  =     -8479.62333653
  -Hartree energ DENC   =     -3320.90061512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       455.69307305
  PAW double counting   =     12602.36684353   -12946.40546106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1255.81536456
  atomic energy  EATOM  =     12423.81889268
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.67151332 eV

  energy without entropy =      -66.67151332  energy(sigma->0) =      -66.67151332


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




 average (electrostatic) potential at core
  the test charge radii are     0.9500  0.7215
  (the norm of the test charge is              1.0000)
       1 -79.7644       2 -79.7644       3 -79.7644       4 -79.7644       5 -68.7202
       6 -68.7202       7 -68.7202       8 -68.7202       9 -68.7202      10 -68.7202
 
 
 
 E-fermi :   5.5064     XC(G=0): -11.8827     alpha+bet :-12.3872

 val. band max:        5.1445758329   @ k =   0.0000   0.0000   0.3333
 cond. band min:       7.8644311891   @ k =  -0.3333   0.3333  -0.3333
 fundamental gap:      2.7198553562
 Fermi energy:         5.5064071898

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6351      1.00000
      2     -51.6310      1.00000
      3     -51.6066      1.00000
      4     -51.6066      1.00000
      5     -51.5829      1.00000
      6     -51.5829      1.00000
      7     -46.7623      1.00000
      8     -46.7576      1.00000
      9     -46.7576      1.00000
     10     -46.7564      1.00000
     11     -46.7267      1.00000
     12     -46.7267      1.00000
     13     -13.2738      1.00000
     14     -11.6710      1.00000
     15     -11.6673      1.00000
     16     -11.6673      1.00000
     17     -11.5895      1.00000
     18     -11.5895      1.00000
     19      -2.2275      1.00000
     20      -2.0248      1.00000
     21      -2.0248      1.00000
     22      -1.8909      1.00000
     23      -1.8909      1.00000
     24      -1.5481      1.00000
     25      -1.5481      1.00000
     26      -1.4234      1.00000
     27      -1.3130      1.00000
     28      -1.3130      1.00000
     29       0.0354      1.00000
     30       0.6800      1.00000
     31       1.0376      1.00000
     32       1.0376      1.00000
     33       1.6890      1.00000
     34       1.9547      1.00000
     35       1.9547      1.00000
     36       2.4849      1.00000
     37       2.7427      1.00000
     38       3.0716      1.00000
     39       3.0716      1.00000
     40       3.6655      1.00000
     41       3.6655      1.00000
     42       4.5931      1.00000
     43       4.8484      1.00000
     44       4.8484      1.00000
     45       4.8711      1.00000
     46       4.8711      1.00000
     47       8.1207      0.00000
     48       8.2521      0.00000
     49       8.2521      0.00000
     50       8.4264      0.00000
     51       8.4712      0.00000
     52       8.4712      0.00000
     53       8.9803      0.00000
     54       8.9804      0.00000
     55       9.1241      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6345      1.00000
      2     -51.6321      1.00000
      3     -51.6079      1.00000
      4     -51.6022      1.00000
      5     -51.5869      1.00000
      6     -51.5817      1.00000
      7     -46.7625      1.00000
      8     -46.7595      1.00000
      9     -46.7581      1.00000
     10     -46.7508      1.00000
     11     -46.7316      1.00000
     12     -46.7250      1.00000
     13     -12.8700      1.00000
     14     -12.0485      1.00000
     15     -11.7670      1.00000
     16     -11.6843      1.00000
     17     -11.6158      1.00000
     18     -11.5759      1.00000
     19      -2.1938      1.00000
     20      -2.1232      1.00000
     21      -2.1069      1.00000
     22      -1.9145      1.00000
     23      -1.8453      1.00000
     24      -1.7169      1.00000
     25      -1.4781      1.00000
     26      -1.3979      1.00000
     27      -1.2197      1.00000
     28      -1.1171      1.00000
     29       0.2591      1.00000
     30       0.3879      1.00000
     31       0.5993      1.00000
     32       1.3791      1.00000
     33       1.7270      1.00000
     34       2.1424      1.00000
     35       2.3601      1.00000
     36       2.6216      1.00000
     37       2.7812      1.00000
     38       3.1139      1.00000
     39       3.1594      1.00000
     40       3.6260      1.00000
     41       3.9299      1.00000
     42       4.0286      1.00000
     43       4.4116      1.00000
     44       4.4715      1.00000
     45       5.0389      1.00000
     46       5.1016      1.00000
     47       7.9516      0.00000
     48       7.9901      0.00000
     49       8.2209      0.00000
     50       8.3554      0.00000
     51       8.5436      0.00000
     52       8.6097      0.00000
     53       8.7272      0.00000
     54       8.9240      0.00000
     55       9.0161      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -51.6345      1.00000
      2     -51.6321      1.00000
      3     -51.6079      1.00000
      4     -51.6022      1.00000
      5     -51.5869      1.00000
      6     -51.5817      1.00000
      7     -46.7625      1.00000
      8     -46.7595      1.00000
      9     -46.7581      1.00000
     10     -46.7508      1.00000
     11     -46.7316      1.00000
     12     -46.7250      1.00000
     13     -12.8700      1.00000
     14     -12.0485      1.00000
     15     -11.7670      1.00000
     16     -11.6843      1.00000
     17     -11.6158      1.00000
     18     -11.5759      1.00000
     19      -2.1938      1.00000
     20      -2.1232      1.00000
     21      -2.1069      1.00000
     22      -1.9145      1.00000
     23      -1.8453      1.00000
     24      -1.7169      1.00000
     25      -1.4781      1.00000
     26      -1.3979      1.00000
     27      -1.2197      1.00000
     28      -1.1171      1.00000
     29       0.2591      1.00000
     30       0.3879      1.00000
     31       0.5993      1.00000
     32       1.3791      1.00000
     33       1.7270      1.00000
     34       2.1424      1.00000
     35       2.3601      1.00000
     36       2.6216      1.00000
     37       2.7812      1.00000
     38       3.1139      1.00000
     39       3.1594      1.00000
     40       3.6260      1.00000
     41       3.9299      1.00000
     42       4.0286      1.00000
     43       4.4116      1.00000
     44       4.4715      1.00000
     45       5.0389      1.00000
     46       5.1016      1.00000
     47       7.9516      0.00000
     48       7.9901      0.00000
     49       8.2209      0.00000
     50       8.3554      0.00000
     51       8.5436      0.00000
     52       8.6097      0.00000
     53       8.7272      0.00000
     54       8.9240      0.00000
     55       9.0161      0.00000

 k-point     4 :      -0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1     -51.6345      1.00000
      2     -51.6321      1.00000
      3     -51.6079      1.00000
      4     -51.6022      1.00000
      5     -51.5869      1.00000
      6     -51.5817      1.00000
      7     -46.7625      1.00000
      8     -46.7595      1.00000
      9     -46.7581      1.00000
     10     -46.7508      1.00000
     11     -46.7316      1.00000
     12     -46.7250      1.00000
     13     -12.8700      1.00000
     14     -12.0485      1.00000
     15     -11.7670      1.00000
     16     -11.6843      1.00000
     17     -11.6158      1.00000
     18     -11.5759      1.00000
     19      -2.1938      1.00000
     20      -2.1232      1.00000
     21      -2.1069      1.00000
     22      -1.9145      1.00000
     23      -1.8453      1.00000
     24      -1.7169      1.00000
     25      -1.4781      1.00000
     26      -1.3979      1.00000
     27      -1.2197      1.00000
     28      -1.1171      1.00000
     29       0.2591      1.00000
     30       0.3879      1.00000
     31       0.5993      1.00000
     32       1.3791      1.00000
     33       1.7270      1.00000
     34       2.1424      1.00000
     35       2.3601      1.00000
     36       2.6216      1.00000
     37       2.7812      1.00000
     38       3.1139      1.00000
     39       3.1595      1.00000
     40       3.6259      1.00000
     41       3.9299      1.00000
     42       4.0286      1.00000
     43       4.4116      1.00000
     44       4.4715      1.00000
     45       5.0389      1.00000
     46       5.1016      1.00000
     47       7.9516      0.00000
     48       7.9901      0.00000
     49       8.2209      0.00000
     50       8.3554      0.00000
     51       8.5436      0.00000
     52       8.6097      0.00000
     53       8.7272      0.00000
     54       8.9240      0.00000
     55       9.0161      0.00000

 k-point     5 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -51.6346      1.00000
      2     -51.6320      1.00000
      3     -51.6079      1.00000
      4     -51.6022      1.00000
      5     -51.5869      1.00000
      6     -51.5817      1.00000
      7     -46.7626      1.00000
      8     -46.7595      1.00000
      9     -46.7580      1.00000
     10     -46.7508      1.00000
     11     -46.7316      1.00000
     12     -46.7250      1.00000
     13     -12.7972      1.00000
     14     -11.9090      1.00000
     15     -11.8322      1.00000
     16     -11.7380      1.00000
     17     -11.6756      1.00000
     18     -11.6392      1.00000
     19      -2.3772      1.00000
     20      -2.0816      1.00000
     21      -1.9911      1.00000
     22      -1.9247      1.00000
     23      -1.8617      1.00000
     24      -1.7887      1.00000
     25      -1.5052      1.00000
     26      -1.3938      1.00000
     27      -1.2511      1.00000
     28      -1.1596      1.00000
     29       0.3563      1.00000
     30       0.4972      1.00000
     31       1.2190      1.00000
     32       1.4111      1.00000
     33       1.7968      1.00000
     34       2.0551      1.00000
     35       2.4844      1.00000
     36       2.6750      1.00000
     37       2.7689      1.00000
     38       2.9286      1.00000
     39       3.2213      1.00000
     40       3.5836      1.00000
     41       3.6467      1.00000
     42       3.8051      1.00000
     43       4.3026      1.00000
     44       4.4826      1.00000
     45       4.7903      1.00000
     46       5.0330      1.00000
     47       7.9023      0.00000
     48       8.0956      0.00000
     49       8.2222      0.00000
     50       8.3678      0.00000
     51       8.5060      0.00000
     52       8.5629      0.00000
     53       8.7647      0.00000
     54       8.8636      0.00000
     55       9.0403      0.00000

 k-point     6 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -51.6346      1.00000
      2     -51.6320      1.00000
      3     -51.6079      1.00000
      4     -51.6022      1.00000
      5     -51.5869      1.00000
      6     -51.5817      1.00000
      7     -46.7626      1.00000
      8     -46.7595      1.00000
      9     -46.7580      1.00000
     10     -46.7508      1.00000
     11     -46.7316      1.00000
     12     -46.7250      1.00000
     13     -12.7972      1.00000
     14     -11.9090      1.00000
     15     -11.8322      1.00000
     16     -11.7380      1.00000
     17     -11.6756      1.00000
     18     -11.6392      1.00000
     19      -2.3772      1.00000
     20      -2.0817      1.00000
     21      -1.9911      1.00000
     22      -1.9247      1.00000
     23      -1.8617      1.00000
     24      -1.7887      1.00000
     25      -1.5051      1.00000
     26      -1.3938      1.00000
     27      -1.2511      1.00000
     28      -1.1596      1.00000
     29       0.3563      1.00000
     30       0.4972      1.00000
     31       1.2190      1.00000
     32       1.4111      1.00000
     33       1.7968      1.00000
     34       2.0551      1.00000
     35       2.4844      1.00000
     36       2.6750      1.00000
     37       2.7689      1.00000
     38       2.9286      1.00000
     39       3.2213      1.00000
     40       3.5836      1.00000
     41       3.6467      1.00000
     42       3.8051      1.00000
     43       4.3026      1.00000
     44       4.4826      1.00000
     45       4.7903      1.00000
     46       5.0330      1.00000
     47       7.9023      0.00000
     48       8.0956      0.00000
     49       8.2222      0.00000
     50       8.3678      0.00000
     51       8.5060      0.00000
     52       8.5629      0.00000
     53       8.7647      0.00000
     54       8.8636      0.00000
     55       9.0403      0.00000

 k-point     7 :      -0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1     -51.6346      1.00000
      2     -51.6320      1.00000
      3     -51.6079      1.00000
      4     -51.6022      1.00000
      5     -51.5869      1.00000
      6     -51.5817      1.00000
      7     -46.7626      1.00000
      8     -46.7595      1.00000
      9     -46.7580      1.00000
     10     -46.7508      1.00000
     11     -46.7316      1.00000
     12     -46.7250      1.00000
     13     -12.7972      1.00000
     14     -11.9090      1.00000
     15     -11.8322      1.00000
     16     -11.7380      1.00000
     17     -11.6756      1.00000
     18     -11.6392      1.00000
     19      -2.3772      1.00000
     20      -2.0817      1.00000
     21      -1.9911      1.00000
     22      -1.9247      1.00000
     23      -1.8617      1.00000
     24      -1.7887      1.00000
     25      -1.5052      1.00000
     26      -1.3938      1.00000
     27      -1.2511      1.00000
     28      -1.1596      1.00000
     29       0.3563      1.00000
     30       0.4972      1.00000
     31       1.2190      1.00000
     32       1.4111      1.00000
     33       1.7968      1.00000
     34       2.0551      1.00000
     35       2.4844      1.00000
     36       2.6750      1.00000
     37       2.7689      1.00000
     38       2.9286      1.00000
     39       3.2213      1.00000
     40       3.5836      1.00000
     41       3.6467      1.00000
     42       3.8051      1.00000
     43       4.3026      1.00000
     44       4.4826      1.00000
     45       4.7903      1.00000
     46       5.0330      1.00000
     47       7.9023      0.00000
     48       8.0956      0.00000
     49       8.2222      0.00000
     50       8.3678      0.00000
     51       8.5060      0.00000
     52       8.5629      0.00000
     53       8.7647      0.00000
     54       8.8636      0.00000
     55       9.0404      0.00000

 k-point     8 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -51.6335      1.00000
      2     -51.6333      1.00000
      3     -51.6091      1.00000
      4     -51.5945      1.00000
      5     -51.5944      1.00000
      6     -51.5805      1.00000
      7     -46.7610      1.00000
      8     -46.7607      1.00000
      9     -46.7605      1.00000
     10     -46.7410      1.00000
     11     -46.7410      1.00000
     12     -46.7234      1.00000
     13     -12.3589      1.00000
     14     -12.3266      1.00000
     15     -11.8938      1.00000
     16     -11.7871      1.00000
     17     -11.6769      1.00000
     18     -11.5837      1.00000
     19      -2.3501      1.00000
     20      -2.1349      1.00000
     21      -2.0795      1.00000
     22      -2.0594      1.00000
     23      -1.6859      1.00000
     24      -1.6196      1.00000
     25      -1.5231      1.00000
     26      -1.4712      1.00000
     27      -1.3894      1.00000
     28      -0.9743      1.00000
     29       0.3632      1.00000
     30       0.7321      1.00000
     31       1.0745      1.00000
     32       1.4039      1.00000
     33       1.6686      1.00000
     34       1.9888      1.00000
     35       2.0917      1.00000
     36       2.6529      1.00000
     37       2.8128      1.00000
     38       3.0532      1.00000
     39       3.3665      1.00000
     40       3.4867      1.00000
     41       3.6721      1.00000
     42       4.1956      1.00000
     43       4.2943      1.00000
     44       4.5133      1.00000
     45       4.8033      1.00000
     46       5.1323      1.00000
     47       7.8644      0.00000
     48       7.9401      0.00000
     49       8.0069      0.00000
     50       8.4228      0.00000
     51       8.4863      0.00000
     52       8.5550      0.00000
     53       8.7938      0.00000
     54       8.9761      0.00000
     55       9.0731      0.00000

 k-point     9 :      -0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -51.6335      1.00000
      2     -51.6333      1.00000
      3     -51.6091      1.00000
      4     -51.5945      1.00000
      5     -51.5944      1.00000
      6     -51.5805      1.00000
      7     -46.7610      1.00000
      8     -46.7607      1.00000
      9     -46.7605      1.00000
     10     -46.7410      1.00000
     11     -46.7410      1.00000
     12     -46.7234      1.00000
     13     -12.3589      1.00000
     14     -12.3266      1.00000
     15     -11.8938      1.00000
     16     -11.7871      1.00000
     17     -11.6769      1.00000
     18     -11.5837      1.00000
     19      -2.3501      1.00000
     20      -2.1349      1.00000
     21      -2.0795      1.00000
     22      -2.0594      1.00000
     23      -1.6859      1.00000
     24      -1.6196      1.00000
     25      -1.5231      1.00000
     26      -1.4712      1.00000
     27      -1.3894      1.00000
     28      -0.9743      1.00000
     29       0.3632      1.00000
     30       0.7321      1.00000
     31       1.0745      1.00000
     32       1.4039      1.00000
     33       1.6686      1.00000
     34       1.9888      1.00000
     35       2.0917      1.00000
     36       2.6529      1.00000
     37       2.8128      1.00000
     38       3.0532      1.00000
     39       3.3665      1.00000
     40       3.4867      1.00000
     41       3.6721      1.00000
     42       4.1956      1.00000
     43       4.2943      1.00000
     44       4.5133      1.00000
     45       4.8033      1.00000
     46       5.1323      1.00000
     47       7.8644      0.00000
     48       7.9401      0.00000
     49       8.0069      0.00000
     50       8.4228      0.00000
     51       8.4863      0.00000
     52       8.5550      0.00000
     53       8.7938      0.00000
     54       8.9761      0.00000
     55       9.0731      0.00000

 k-point    10 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1     -51.6335      1.00000
      2     -51.6333      1.00000
      3     -51.6091      1.00000
      4     -51.5945      1.00000
      5     -51.5944      1.00000
      6     -51.5805      1.00000
      7     -46.7610      1.00000
      8     -46.7607      1.00000
      9     -46.7605      1.00000
     10     -46.7410      1.00000
     11     -46.7410      1.00000
     12     -46.7234      1.00000
     13     -12.3589      1.00000
     14     -12.3266      1.00000
     15     -11.8938      1.00000
     16     -11.7871      1.00000
     17     -11.6769      1.00000
     18     -11.5837      1.00000
     19      -2.3501      1.00000
     20      -2.1349      1.00000
     21      -2.0795      1.00000
     22      -2.0594      1.00000
     23      -1.6859      1.00000
     24      -1.6196      1.00000
     25      -1.5231      1.00000
     26      -1.4712      1.00000
     27      -1.3894      1.00000
     28      -0.9743      1.00000
     29       0.3632      1.00000
     30       0.7321      1.00000
     31       1.0745      1.00000
     32       1.4039      1.00000
     33       1.6686      1.00000
     34       1.9888      1.00000
     35       2.0917      1.00000
     36       2.6529      1.00000
     37       2.8128      1.00000
     38       3.0532      1.00000
     39       3.3665      1.00000
     40       3.4867      1.00000
     41       3.6721      1.00000
     42       4.1956      1.00000
     43       4.2943      1.00000
     44       4.5133      1.00000
     45       4.8033      1.00000
     46       5.1323      1.00000
     47       7.8644      0.00000
     48       7.9401      0.00000
     49       8.0069      0.00000
     50       8.4228      0.00000
     51       8.4863      0.00000
     52       8.5550      0.00000
     53       8.7938      0.00000
     54       8.9761      0.00000
     55       9.0731      0.00000

 k-point    11 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1     -51.6352      1.00000
      2     -51.6309      1.00000
      3     -51.6066      1.00000
      4     -51.6066      1.00000
      5     -51.5829      1.00000
      6     -51.5829      1.00000
      7     -46.7625      1.00000
      8     -46.7576      1.00000
      9     -46.7576      1.00000
     10     -46.7562      1.00000
     11     -46.7267      1.00000
     12     -46.7267      1.00000
     13     -12.9252      1.00000
     14     -12.1331      1.00000
     15     -11.6732      1.00000
     16     -11.6732      1.00000
     17     -11.5856      1.00000
     18     -11.5856      1.00000
     19      -2.0204      1.00000
     20      -2.0204      1.00000
     21      -2.0171      1.00000
     22      -1.8610      1.00000
     23      -1.8610      1.00000
     24      -1.5922      1.00000
     25      -1.5922      1.00000
     26      -1.5160      1.00000
     27      -1.3582      1.00000
     28      -1.3582      1.00000
     29       0.3893      1.00000
     30       0.9561      1.00000
     31       1.2999      1.00000
     32       1.2999      1.00000
     33       1.4288      1.00000
     34       2.1810      1.00000
     35       2.1810      1.00000
     36       2.6132      1.00000
     37       2.9081      1.00000
     38       2.9785      1.00000
     39       2.9786      1.00000
     40       3.3300      1.00000
     41       3.3301      1.00000
     42       3.4661      1.00000
     43       4.5258      1.00000
     44       4.5258      1.00000
     45       5.1446      1.00000
     46       5.1446      1.00000
     47       8.1580      0.00000
     48       8.1642      0.00000
     49       8.1642      0.00000
     50       8.3467      0.00000
     51       8.5229      0.00000
     52       8.5229      0.00000
     53       8.8507      0.00000
     54       8.8507      0.00000
     55       9.0828      0.00000

 k-point    12 :      -0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1     -51.6346      1.00000
      2     -51.6320      1.00000
      3     -51.6079      1.00000
      4     -51.6022      1.00000
      5     -51.5869      1.00000
      6     -51.5816      1.00000
      7     -46.7627      1.00000
      8     -46.7595      1.00000
      9     -46.7579      1.00000
     10     -46.7508      1.00000
     11     -46.7316      1.00000
     12     -46.7250      1.00000
     13     -12.4334      1.00000
     14     -12.3394      1.00000
     15     -11.8791      1.00000
     16     -11.7433      1.00000
     17     -11.6573      1.00000
     18     -11.5796      1.00000
     19      -2.3257      1.00000
     20      -2.1342      1.00000
     21      -1.9800      1.00000
     22      -1.9425      1.00000
     23      -1.8603      1.00000
     24      -1.7105      1.00000
     25      -1.5328      1.00000
     26      -1.4188      1.00000
     27      -1.2465      1.00000
     28      -1.1443      1.00000
     29       0.5253      1.00000
     30       0.7939      1.00000
     31       1.0907      1.00000
     32       1.4880      1.00000
     33       1.8947      1.00000
     34       1.9729      1.00000
     35       2.2684      1.00000
     36       2.5051      1.00000
     37       2.6905      1.00000
     38       2.8999      1.00000
     39       3.1677      1.00000
     40       3.5917      1.00000
     41       3.7305      1.00000
     42       4.0717      1.00000
     43       4.2281      1.00000
     44       4.4326      1.00000
     45       4.5307      1.00000
     46       5.0247      1.00000
     47       7.9430      0.00000
     48       8.0840      0.00000
     49       8.2545      0.00000
     50       8.3708      0.00000
     51       8.4734      0.00000
     52       8.5557      0.00000
     53       8.7631      0.00000
     54       8.8171      0.00000
     55       8.9779      0.00000

 k-point    13 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -51.6346      1.00000
      2     -51.6320      1.00000
      3     -51.6079      1.00000
      4     -51.6022      1.00000
      5     -51.5869      1.00000
      6     -51.5817      1.00000
      7     -46.7627      1.00000
      8     -46.7594      1.00000
      9     -46.7579      1.00000
     10     -46.7508      1.00000
     11     -46.7316      1.00000
     12     -46.7250      1.00000
     13     -12.4334      1.00000
     14     -12.3394      1.00000
     15     -11.8791      1.00000
     16     -11.7433      1.00000
     17     -11.6573      1.00000
     18     -11.5796      1.00000
     19      -2.3257      1.00000
     20      -2.1342      1.00000
     21      -1.9800      1.00000
     22      -1.9425      1.00000
     23      -1.8603      1.00000
     24      -1.7105      1.00000
     25      -1.5328      1.00000
     26      -1.4188      1.00000
     27      -1.2465      1.00000
     28      -1.1443      1.00000
     29       0.5253      1.00000
     30       0.7939      1.00000
     31       1.0907      1.00000
     32       1.4880      1.00000
     33       1.8947      1.00000
     34       1.9729      1.00000
     35       2.2684      1.00000
     36       2.5051      1.00000
     37       2.6905      1.00000
     38       2.8999      1.00000
     39       3.1677      1.00000
     40       3.5917      1.00000
     41       3.7305      1.00000
     42       4.0717      1.00000
     43       4.2281      1.00000
     44       4.4326      1.00000
     45       4.5306      1.00000
     46       5.0247      1.00000
     47       7.9430      0.00000
     48       8.0840      0.00000
     49       8.2545      0.00000
     50       8.3708      0.00000
     51       8.4734      0.00000
     52       8.5557      0.00000
     53       8.7631      0.00000
     54       8.8171      0.00000
     55       8.9779      0.00000

 k-point    14 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1     -51.6346      1.00000
      2     -51.6320      1.00000
      3     -51.6079      1.00000
      4     -51.6022      1.00000
      5     -51.5869      1.00000
      6     -51.5816      1.00000
      7     -46.7627      1.00000
      8     -46.7594      1.00000
      9     -46.7579      1.00000
     10     -46.7508      1.00000
     11     -46.7316      1.00000
     12     -46.7250      1.00000
     13     -12.4334      1.00000
     14     -12.3394      1.00000
     15     -11.8791      1.00000
     16     -11.7433      1.00000
     17     -11.6573      1.00000
     18     -11.5796      1.00000
     19      -2.3257      1.00000
     20      -2.1342      1.00000
     21      -1.9800      1.00000
     22      -1.9425      1.00000
     23      -1.8604      1.00000
     24      -1.7105      1.00000
     25      -1.5328      1.00000
     26      -1.4188      1.00000
     27      -1.2465      1.00000
     28      -1.1443      1.00000
     29       0.5253      1.00000
     30       0.7939      1.00000
     31       1.0907      1.00000
     32       1.4880      1.00000
     33       1.8947      1.00000
     34       1.9729      1.00000
     35       2.2684      1.00000
     36       2.5051      1.00000
     37       2.6905      1.00000
     38       2.8999      1.00000
     39       3.1677      1.00000
     40       3.5917      1.00000
     41       3.7305      1.00000
     42       4.0717      1.00000
     43       4.2281      1.00000
     44       4.4326      1.00000
     45       4.5306      1.00000
     46       5.0247      1.00000
     47       7.9430      0.00000
     48       8.0840      0.00000
     49       8.2545      0.00000
     50       8.3708      0.00000
     51       8.4734      0.00000
     52       8.5557      0.00000
     53       8.7631      0.00000
     54       8.8171      0.00000
     55       8.9779      0.00000
 Fermi energy:         5.5064071898

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6351      1.00000
      2     -51.6310      1.00000
      3     -51.6066      1.00000
      4     -51.6066      1.00000
      5     -51.5829      1.00000
      6     -51.5829      1.00000
      7     -46.7623      1.00000
      8     -46.7577      1.00000
      9     -46.7577      1.00000
     10     -46.7564      1.00000
     11     -46.7268      1.00000
     12     -46.7268      1.00000
     13     -13.2738      1.00000
     14     -11.6710      1.00000
     15     -11.6673      1.00000
     16     -11.6673      1.00000
     17     -11.5895      1.00000
     18     -11.5895      1.00000
     19      -2.2275      1.00000
     20      -2.0248      1.00000
     21      -2.0248      1.00000
     22      -1.8909      1.00000
     23      -1.8909      1.00000
     24      -1.5481      1.00000
     25      -1.5481      1.00000
     26      -1.4234      1.00000
     27      -1.3130      1.00000
     28      -1.3130      1.00000
     29       0.0354      1.00000
     30       0.6800      1.00000
     31       1.0376      1.00000
     32       1.0376      1.00000
     33       1.6890      1.00000
     34       1.9547      1.00000
     35       1.9547      1.00000
     36       2.4849      1.00000
     37       2.7427      1.00000
     38       3.0716      1.00000
     39       3.0716      1.00000
     40       3.6655      1.00000
     41       3.6655      1.00000
     42       4.5931      1.00000
     43       4.8484      1.00000
     44       4.8484      1.00000
     45       4.8711      1.00000
     46       4.8711      1.00000
     47       8.1207      0.00000
     48       8.2521      0.00000
     49       8.2521      0.00000
     50       8.4263      0.00000
     51       8.4712      0.00000
     52       8.4712      0.00000
     53       8.9803      0.00000
     54       8.9803      0.00000
     55       9.1241      0.00000

 k-point     2 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -51.6345      1.00000
      2     -51.6321      1.00000
      3     -51.6078      1.00000
      4     -51.6021      1.00000
      5     -51.5869      1.00000
      6     -51.5816      1.00000
      7     -46.7626      1.00000
      8     -46.7595      1.00000
      9     -46.7581      1.00000
     10     -46.7508      1.00000
     11     -46.7316      1.00000
     12     -46.7251      1.00000
     13     -12.8700      1.00000
     14     -12.0485      1.00000
     15     -11.7670      1.00000
     16     -11.6843      1.00000
     17     -11.6158      1.00000
     18     -11.5759      1.00000
     19      -2.1938      1.00000
     20      -2.1232      1.00000
     21      -2.1069      1.00000
     22      -1.9145      1.00000
     23      -1.8453      1.00000
     24      -1.7169      1.00000
     25      -1.4781      1.00000
     26      -1.3979      1.00000
     27      -1.2197      1.00000
     28      -1.1171      1.00000
     29       0.2592      1.00000
     30       0.3879      1.00000
     31       0.5993      1.00000
     32       1.3791      1.00000
     33       1.7270      1.00000
     34       2.1424      1.00000
     35       2.3601      1.00000
     36       2.6216      1.00000
     37       2.7812      1.00000
     38       3.1139      1.00000
     39       3.1594      1.00000
     40       3.6260      1.00000
     41       3.9299      1.00000
     42       4.0286      1.00000
     43       4.4116      1.00000
     44       4.4715      1.00000
     45       5.0390      1.00000
     46       5.1016      1.00000
     47       7.9516      0.00000
     48       7.9901      0.00000
     49       8.2209      0.00000
     50       8.3554      0.00000
     51       8.5435      0.00000
     52       8.6097      0.00000
     53       8.7272      0.00000
     54       8.9240      0.00000
     55       9.0161      0.00000

 k-point     3 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -51.6345      1.00000
      2     -51.6321      1.00000
      3     -51.6078      1.00000
      4     -51.6022      1.00000
      5     -51.5869      1.00000
      6     -51.5816      1.00000
      7     -46.7626      1.00000
      8     -46.7595      1.00000
      9     -46.7581      1.00000
     10     -46.7508      1.00000
     11     -46.7316      1.00000
     12     -46.7251      1.00000
     13     -12.8700      1.00000
     14     -12.0485      1.00000
     15     -11.7670      1.00000
     16     -11.6843      1.00000
     17     -11.6158      1.00000
     18     -11.5759      1.00000
     19      -2.1938      1.00000
     20      -2.1232      1.00000
     21      -2.1069      1.00000
     22      -1.9145      1.00000
     23      -1.8453      1.00000
     24      -1.7169      1.00000
     25      -1.4781      1.00000
     26      -1.3979      1.00000
     27      -1.2197      1.00000
     28      -1.1171      1.00000
     29       0.2591      1.00000
     30       0.3879      1.00000
     31       0.5993      1.00000
     32       1.3791      1.00000
     33       1.7270      1.00000
     34       2.1424      1.00000
     35       2.3601      1.00000
     36       2.6216      1.00000
     37       2.7812      1.00000
     38       3.1139      1.00000
     39       3.1595      1.00000
     40       3.6259      1.00000
     41       3.9299      1.00000
     42       4.0286      1.00000
     43       4.4116      1.00000
     44       4.4715      1.00000
     45       5.0389      1.00000
     46       5.1016      1.00000
     47       7.9516      0.00000
     48       7.9901      0.00000
     49       8.2209      0.00000
     50       8.3554      0.00000
     51       8.5435      0.00000
     52       8.6097      0.00000
     53       8.7272      0.00000
     54       8.9240      0.00000
     55       9.0161      0.00000

 k-point     4 :      -0.3333   -0.3333   -0.3333
  band No.  band energies     occupation 
      1     -51.6345      1.00000
      2     -51.6321      1.00000
      3     -51.6078      1.00000
      4     -51.6022      1.00000
      5     -51.5869      1.00000
      6     -51.5816      1.00000
      7     -46.7626      1.00000
      8     -46.7595      1.00000
      9     -46.7581      1.00000
     10     -46.7508      1.00000
     11     -46.7316      1.00000
     12     -46.7251      1.00000
     13     -12.8700      1.00000
     14     -12.0485      1.00000
     15     -11.7670      1.00000
     16     -11.6843      1.00000
     17     -11.6158      1.00000
     18     -11.5759      1.00000
     19      -2.1938      1.00000
     20      -2.1232      1.00000
     21      -2.1069      1.00000
     22      -1.9145      1.00000
     23      -1.8453      1.00000
     24      -1.7169      1.00000
     25      -1.4781      1.00000
     26      -1.3979      1.00000
     27      -1.2197      1.00000
     28      -1.1171      1.00000
     29       0.2591      1.00000
     30       0.3879      1.00000
     31       0.5993      1.00000
     32       1.3791      1.00000
     33       1.7270      1.00000
     34       2.1424      1.00000
     35       2.3601      1.00000
     36       2.6216      1.00000
     37       2.7812      1.00000
     38       3.1139      1.00000
     39       3.1595      1.00000
     40       3.6259      1.00000
     41       3.9299      1.00000
     42       4.0286      1.00000
     43       4.4116      1.00000
     44       4.4715      1.00000
     45       5.0389      1.00000
     46       5.1016      1.00000
     47       7.9516      0.00000
     48       7.9901      0.00000
     49       8.2209      0.00000
     50       8.3554      0.00000
     51       8.5435      0.00000
     52       8.6097      0.00000
     53       8.7272      0.00000
     54       8.9240      0.00000
     55       9.0161      0.00000

 k-point     5 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -51.6345      1.00000
      2     -51.6320      1.00000
      3     -51.6079      1.00000
      4     -51.6021      1.00000
      5     -51.5869      1.00000
      6     -51.5816      1.00000
      7     -46.7627      1.00000
      8     -46.7595      1.00000
      9     -46.7580      1.00000
     10     -46.7508      1.00000
     11     -46.7317      1.00000
     12     -46.7251      1.00000
     13     -12.7972      1.00000
     14     -11.9090      1.00000
     15     -11.8322      1.00000
     16     -11.7380      1.00000
     17     -11.6756      1.00000
     18     -11.6392      1.00000
     19      -2.3772      1.00000
     20      -2.0816      1.00000
     21      -1.9911      1.00000
     22      -1.9247      1.00000
     23      -1.8617      1.00000
     24      -1.7887      1.00000
     25      -1.5051      1.00000
     26      -1.3938      1.00000
     27      -1.2511      1.00000
     28      -1.1596      1.00000
     29       0.3563      1.00000
     30       0.4972      1.00000
     31       1.2190      1.00000
     32       1.4111      1.00000
     33       1.7968      1.00000
     34       2.0551      1.00000
     35       2.4844      1.00000
     36       2.6750      1.00000
     37       2.7689      1.00000
     38       2.9286      1.00000
     39       3.2213      1.00000
     40       3.5836      1.00000
     41       3.6467      1.00000
     42       3.8051      1.00000
     43       4.3026      1.00000
     44       4.4826      1.00000
     45       4.7903      1.00000
     46       5.0330      1.00000
     47       7.9023      0.00000
     48       8.0956      0.00000
     49       8.2221      0.00000
     50       8.3678      0.00000
     51       8.5060      0.00000
     52       8.5629      0.00000
     53       8.7647      0.00000
     54       8.8635      0.00000
     55       9.0403      0.00000

 k-point     6 :       0.0000    0.3333    0.3333
  band No.  band energies     occupation 
      1     -51.6345      1.00000
      2     -51.6320      1.00000
      3     -51.6079      1.00000
      4     -51.6022      1.00000
      5     -51.5869      1.00000
      6     -51.5816      1.00000
      7     -46.7627      1.00000
      8     -46.7595      1.00000
      9     -46.7580      1.00000
     10     -46.7508      1.00000
     11     -46.7317      1.00000
     12     -46.7251      1.00000
     13     -12.7972      1.00000
     14     -11.9090      1.00000
     15     -11.8322      1.00000
     16     -11.7380      1.00000
     17     -11.6756      1.00000
     18     -11.6392      1.00000
     19      -2.3772      1.00000
     20      -2.0816      1.00000
     21      -1.9911      1.00000
     22      -1.9247      1.00000
     23      -1.8617      1.00000
     24      -1.7887      1.00000
     25      -1.5051      1.00000
     26      -1.3938      1.00000
     27      -1.2511      1.00000
     28      -1.1596      1.00000
     29       0.3563      1.00000
     30       0.4972      1.00000
     31       1.2190      1.00000
     32       1.4111      1.00000
     33       1.7968      1.00000
     34       2.0551      1.00000
     35       2.4844      1.00000
     36       2.6750      1.00000
     37       2.7689      1.00000
     38       2.9286      1.00000
     39       3.2213      1.00000
     40       3.5836      1.00000
     41       3.6467      1.00000
     42       3.8051      1.00000
     43       4.3026      1.00000
     44       4.4826      1.00000
     45       4.7903      1.00000
     46       5.0330      1.00000
     47       7.9023      0.00000
     48       8.0956      0.00000
     49       8.2221      0.00000
     50       8.3678      0.00000
     51       8.5060      0.00000
     52       8.5629      0.00000
     53       8.7647      0.00000
     54       8.8635      0.00000
     55       9.0403      0.00000

 k-point     7 :      -0.3333    0.0000   -0.3333
  band No.  band energies     occupation 
      1     -51.6345      1.00000
      2     -51.6320      1.00000
      3     -51.6079      1.00000
      4     -51.6021      1.00000
      5     -51.5869      1.00000
      6     -51.5816      1.00000
      7     -46.7627      1.00000
      8     -46.7595      1.00000
      9     -46.7580      1.00000
     10     -46.7508      1.00000
     11     -46.7317      1.00000
     12     -46.7251      1.00000
     13     -12.7972      1.00000
     14     -11.9090      1.00000
     15     -11.8322      1.00000
     16     -11.7380      1.00000
     17     -11.6756      1.00000
     18     -11.6392      1.00000
     19      -2.3772      1.00000
     20      -2.0816      1.00000
     21      -1.9911      1.00000
     22      -1.9247      1.00000
     23      -1.8617      1.00000
     24      -1.7887      1.00000
     25      -1.5051      1.00000
     26      -1.3938      1.00000
     27      -1.2511      1.00000
     28      -1.1596      1.00000
     29       0.3563      1.00000
     30       0.4972      1.00000
     31       1.2190      1.00000
     32       1.4111      1.00000
     33       1.7968      1.00000
     34       2.0551      1.00000
     35       2.4844      1.00000
     36       2.6750      1.00000
     37       2.7689      1.00000
     38       2.9286      1.00000
     39       3.2213      1.00000
     40       3.5836      1.00000
     41       3.6467      1.00000
     42       3.8051      1.00000
     43       4.3026      1.00000
     44       4.4826      1.00000
     45       4.7903      1.00000
     46       5.0330      1.00000
     47       7.9023      0.00000
     48       8.0956      0.00000
     49       8.2221      0.00000
     50       8.3678      0.00000
     51       8.5060      0.00000
     52       8.5629      0.00000
     53       8.7647      0.00000
     54       8.8635      0.00000
     55       9.0403      0.00000

 k-point     8 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -51.6335      1.00000
      2     -51.6333      1.00000
      3     -51.6091      1.00000
      4     -51.5944      1.00000
      5     -51.5944      1.00000
      6     -51.5805      1.00000
      7     -46.7610      1.00000
      8     -46.7607      1.00000
      9     -46.7605      1.00000
     10     -46.7410      1.00000
     11     -46.7410      1.00000
     12     -46.7234      1.00000
     13     -12.3589      1.00000
     14     -12.3266      1.00000
     15     -11.8938      1.00000
     16     -11.7871      1.00000
     17     -11.6769      1.00000
     18     -11.5837      1.00000
     19      -2.3501      1.00000
     20      -2.1349      1.00000
     21      -2.0795      1.00000
     22      -2.0593      1.00000
     23      -1.6859      1.00000
     24      -1.6196      1.00000
     25      -1.5231      1.00000
     26      -1.4712      1.00000
     27      -1.3894      1.00000
     28      -0.9743      1.00000
     29       0.3632      1.00000
     30       0.7321      1.00000
     31       1.0745      1.00000
     32       1.4039      1.00000
     33       1.6686      1.00000
     34       1.9888      1.00000
     35       2.0917      1.00000
     36       2.6529      1.00000
     37       2.8128      1.00000
     38       3.0532      1.00000
     39       3.3665      1.00000
     40       3.4867      1.00000
     41       3.6721      1.00000
     42       4.1956      1.00000
     43       4.2943      1.00000
     44       4.5133      1.00000
     45       4.8033      1.00000
     46       5.1323      1.00000
     47       7.8644      0.00000
     48       7.9400      0.00000
     49       8.0069      0.00000
     50       8.4228      0.00000
     51       8.4863      0.00000
     52       8.5550      0.00000
     53       8.7938      0.00000
     54       8.9761      0.00000
     55       9.0730      0.00000

 k-point     9 :      -0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1     -51.6335      1.00000
      2     -51.6333      1.00000
      3     -51.6091      1.00000
      4     -51.5944      1.00000
      5     -51.5944      1.00000
      6     -51.5805      1.00000
      7     -46.7610      1.00000
      8     -46.7607      1.00000
      9     -46.7605      1.00000
     10     -46.7410      1.00000
     11     -46.7410      1.00000
     12     -46.7234      1.00000
     13     -12.3589      1.00000
     14     -12.3266      1.00000
     15     -11.8938      1.00000
     16     -11.7871      1.00000
     17     -11.6769      1.00000
     18     -11.5837      1.00000
     19      -2.3501      1.00000
     20      -2.1349      1.00000
     21      -2.0795      1.00000
     22      -2.0593      1.00000
     23      -1.6859      1.00000
     24      -1.6196      1.00000
     25      -1.5231      1.00000
     26      -1.4712      1.00000
     27      -1.3894      1.00000
     28      -0.9743      1.00000
     29       0.3632      1.00000
     30       0.7321      1.00000
     31       1.0745      1.00000
     32       1.4039      1.00000
     33       1.6686      1.00000
     34       1.9888      1.00000
     35       2.0917      1.00000
     36       2.6529      1.00000
     37       2.8128      1.00000
     38       3.0532      1.00000
     39       3.3665      1.00000
     40       3.4867      1.00000
     41       3.6721      1.00000
     42       4.1956      1.00000
     43       4.2943      1.00000
     44       4.5133      1.00000
     45       4.8033      1.00000
     46       5.1323      1.00000
     47       7.8644      0.00000
     48       7.9400      0.00000
     49       8.0069      0.00000
     50       8.4228      0.00000
     51       8.4863      0.00000
     52       8.5550      0.00000
     53       8.7937      0.00000
     54       8.9761      0.00000
     55       9.0730      0.00000

 k-point    10 :      -0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1     -51.6335      1.00000
      2     -51.6333      1.00000
      3     -51.6091      1.00000
      4     -51.5944      1.00000
      5     -51.5944      1.00000
      6     -51.5805      1.00000
      7     -46.7610      1.00000
      8     -46.7607      1.00000
      9     -46.7605      1.00000
     10     -46.7410      1.00000
     11     -46.7410      1.00000
     12     -46.7234      1.00000
     13     -12.3589      1.00000
     14     -12.3266      1.00000
     15     -11.8938      1.00000
     16     -11.7871      1.00000
     17     -11.6769      1.00000
     18     -11.5837      1.00000
     19      -2.3501      1.00000
     20      -2.1349      1.00000
     21      -2.0795      1.00000
     22      -2.0593      1.00000
     23      -1.6859      1.00000
     24      -1.6196      1.00000
     25      -1.5231      1.00000
     26      -1.4712      1.00000
     27      -1.3894      1.00000
     28      -0.9743      1.00000
     29       0.3632      1.00000
     30       0.7321      1.00000
     31       1.0745      1.00000
     32       1.4039      1.00000
     33       1.6686      1.00000
     34       1.9888      1.00000
     35       2.0917      1.00000
     36       2.6529      1.00000
     37       2.8128      1.00000
     38       3.0532      1.00000
     39       3.3665      1.00000
     40       3.4867      1.00000
     41       3.6721      1.00000
     42       4.1956      1.00000
     43       4.2943      1.00000
     44       4.5133      1.00000
     45       4.8033      1.00000
     46       5.1323      1.00000
     47       7.8644      0.00000
     48       7.9401      0.00000
     49       8.0069      0.00000
     50       8.4228      0.00000
     51       8.4863      0.00000
     52       8.5550      0.00000
     53       8.7937      0.00000
     54       8.9761      0.00000
     55       9.0730      0.00000

 k-point    11 :       0.0000    0.0000    0.3333
  band No.  band energies     occupation 
      1     -51.6352      1.00000
      2     -51.6309      1.00000
      3     -51.6066      1.00000
      4     -51.6066      1.00000
      5     -51.5829      1.00000
      6     -51.5829      1.00000
      7     -46.7626      1.00000
      8     -46.7577      1.00000
      9     -46.7577      1.00000
     10     -46.7562      1.00000
     11     -46.7268      1.00000
     12     -46.7268      1.00000
     13     -12.9252      1.00000
     14     -12.1331      1.00000
     15     -11.6732      1.00000
     16     -11.6732      1.00000
     17     -11.5856      1.00000
     18     -11.5856      1.00000
     19      -2.0204      1.00000
     20      -2.0204      1.00000
     21      -2.0171      1.00000
     22      -1.8610      1.00000
     23      -1.8610      1.00000
     24      -1.5922      1.00000
     25      -1.5922      1.00000
     26      -1.5160      1.00000
     27      -1.3582      1.00000
     28      -1.3582      1.00000
     29       0.3893      1.00000
     30       0.9561      1.00000
     31       1.2999      1.00000
     32       1.2999      1.00000
     33       1.4288      1.00000
     34       2.1810      1.00000
     35       2.1810      1.00000
     36       2.6132      1.00000
     37       2.9081      1.00000
     38       2.9785      1.00000
     39       2.9785      1.00000
     40       3.3301      1.00000
     41       3.3301      1.00000
     42       3.4661      1.00000
     43       4.5258      1.00000
     44       4.5258      1.00000
     45       5.1446      1.00000
     46       5.1446      1.00000
     47       8.1580      0.00000
     48       8.1641      0.00000
     49       8.1641      0.00000
     50       8.3467      0.00000
     51       8.5229      0.00000
     52       8.5229      0.00000
     53       8.8506      0.00000
     54       8.8507      0.00000
     55       9.0828      0.00000

 k-point    12 :      -0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1     -51.6346      1.00000
      2     -51.6320      1.00000
      3     -51.6079      1.00000
      4     -51.6022      1.00000
      5     -51.5869      1.00000
      6     -51.5816      1.00000
      7     -46.7628      1.00000
      8     -46.7595      1.00000
      9     -46.7580      1.00000
     10     -46.7508      1.00000
     11     -46.7316      1.00000
     12     -46.7251      1.00000
     13     -12.4334      1.00000
     14     -12.3394      1.00000
     15     -11.8791      1.00000
     16     -11.7433      1.00000
     17     -11.6573      1.00000
     18     -11.5796      1.00000
     19      -2.3257      1.00000
     20      -2.1342      1.00000
     21      -1.9800      1.00000
     22      -1.9425      1.00000
     23      -1.8603      1.00000
     24      -1.7105      1.00000
     25      -1.5328      1.00000
     26      -1.4188      1.00000
     27      -1.2465      1.00000
     28      -1.1443      1.00000
     29       0.5253      1.00000
     30       0.7939      1.00000
     31       1.0907      1.00000
     32       1.4880      1.00000
     33       1.8947      1.00000
     34       1.9729      1.00000
     35       2.2684      1.00000
     36       2.5051      1.00000
     37       2.6905      1.00000
     38       2.8999      1.00000
     39       3.1677      1.00000
     40       3.5917      1.00000
     41       3.7305      1.00000
     42       4.0717      1.00000
     43       4.2281      1.00000
     44       4.4326      1.00000
     45       4.5307      1.00000
     46       5.0247      1.00000
     47       7.9430      0.00000
     48       8.0839      0.00000
     49       8.2545      0.00000
     50       8.3708      0.00000
     51       8.4734      0.00000
     52       8.5557      0.00000
     53       8.7631      0.00000
     54       8.8171      0.00000
     55       8.9779      0.00000

 k-point    13 :       0.0000   -0.3333    0.3333
  band No.  band energies     occupation 
      1     -51.6346      1.00000
      2     -51.6320      1.00000
      3     -51.6079      1.00000
      4     -51.6022      1.00000
      5     -51.5869      1.00000
      6     -51.5816      1.00000
      7     -46.7628      1.00000
      8     -46.7595      1.00000
      9     -46.7580      1.00000
     10     -46.7508      1.00000
     11     -46.7316      1.00000
     12     -46.7251      1.00000
     13     -12.4334      1.00000
     14     -12.3394      1.00000
     15     -11.8791      1.00000
     16     -11.7433      1.00000
     17     -11.6573      1.00000
     18     -11.5796      1.00000
     19      -2.3257      1.00000
     20      -2.1342      1.00000
     21      -1.9800      1.00000
     22      -1.9425      1.00000
     23      -1.8603      1.00000
     24      -1.7105      1.00000
     25      -1.5328      1.00000
     26      -1.4188      1.00000
     27      -1.2465      1.00000
     28      -1.1443      1.00000
     29       0.5253      1.00000
     30       0.7939      1.00000
     31       1.0907      1.00000
     32       1.4880      1.00000
     33       1.8947      1.00000
     34       1.9729      1.00000
     35       2.2684      1.00000
     36       2.5051      1.00000
     37       2.6905      1.00000
     38       2.8999      1.00000
     39       3.1677      1.00000
     40       3.5917      1.00000
     41       3.7305      1.00000
     42       4.0717      1.00000
     43       4.2281      1.00000
     44       4.4326      1.00000
     45       4.5307      1.00000
     46       5.0247      1.00000
     47       7.9430      0.00000
     48       8.0839      0.00000
     49       8.2545      0.00000
     50       8.3708      0.00000
     51       8.4734      0.00000
     52       8.5557      0.00000
     53       8.7631      0.00000
     54       8.8171      0.00000
     55       8.9779      0.00000

 k-point    14 :       0.3333    0.3333   -0.3333
  band No.  band energies     occupation 
      1     -51.6346      1.00000
      2     -51.6320      1.00000
      3     -51.6079      1.00000
      4     -51.6022      1.00000
      5     -51.5869      1.00000
      6     -51.5816      1.00000
      7     -46.7628      1.00000
      8     -46.7595      1.00000
      9     -46.7580      1.00000
     10     -46.7508      1.00000
     11     -46.7316      1.00000
     12     -46.7251      1.00000
     13     -12.4334      1.00000
     14     -12.3394      1.00000
     15     -11.8791      1.00000
     16     -11.7433      1.00000
     17     -11.6573      1.00000
     18     -11.5796      1.00000
     19      -2.3257      1.00000
     20      -2.1342      1.00000
     21      -1.9800      1.00000
     22      -1.9425      1.00000
     23      -1.8603      1.00000
     24      -1.7105      1.00000
     25      -1.5328      1.00000
     26      -1.4188      1.00000
     27      -1.2465      1.00000
     28      -1.1443      1.00000
     29       0.5253      1.00000
     30       0.7939      1.00000
     31       1.0907      1.00000
     32       1.4880      1.00000
     33       1.8947      1.00000
     34       1.9729      1.00000
     35       2.2684      1.00000
     36       2.5051      1.00000
     37       2.6905      1.00000
     38       2.8999      1.00000
     39       3.1677      1.00000
     40       3.5917      1.00000
     41       3.7305      1.00000
     42       4.0717      1.00000
     43       4.2281      1.00000
     44       4.4326      1.00000
     45       4.5306      1.00000
     46       5.0247      1.00000
     47       7.9430      0.00000
     48       8.0839      0.00000
     49       8.2545      0.00000
     50       8.3708      0.00000
     51       8.4734      0.00000
     52       8.5557      0.00000
     53       8.7631      0.00000
     54       8.8171      0.00000
     55       8.9779      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
 
 soft charge-density along one line, spin component            2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
-50.165  -0.000  -0.000   9.808   0.000   0.000  -0.008   0.014
 -0.000 -50.195   0.000   0.000   9.818  -0.000   0.000   0.000
 -0.000   0.000 -50.165   0.000  -0.000   9.808   0.005   0.000
  9.808   0.000   0.000   5.110  -0.000  -0.000   0.006  -0.002
  0.000   9.818  -0.000  -0.000   5.108   0.000  -0.000  -0.000
  0.000  -0.000   9.808  -0.000   0.000   5.110  -0.002  -0.000
 -0.008   0.000   0.005   0.006  -0.000  -0.002  -8.694  -0.038
  0.014   0.000   0.000  -0.002  -0.000  -0.000  -0.038  -8.733
  0.000   0.033  -0.000  -0.000  -0.012   0.000   0.000   0.000
  0.000  -0.000   0.014  -0.000   0.000  -0.002   0.006   0.000
  0.005   0.000   0.008  -0.002  -0.000  -0.006  -0.000   0.006
 -0.007   0.000   0.005   0.006  -0.000  -0.002  -9.199  -0.041
  0.014   0.000   0.000  -0.002  -0.000  -0.000  -0.041  -9.241
  0.000   0.033  -0.000  -0.000  -0.012   0.000   0.000   0.000
  0.000  -0.000   0.014  -0.000   0.000  -0.002   0.007   0.000
  0.005   0.000   0.007  -0.002  -0.000  -0.006  -0.000   0.007
 -0.000  -0.005  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.012  -0.000   0.000  -0.002  -0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
-46.497  -0.000  -0.000   8.259   0.000   0.000   0.022   0.035
 -0.000 -46.517   0.000   0.000   8.269  -0.000   0.000   0.000
 -0.000   0.000 -46.497   0.000  -0.000   8.259  -0.001   0.000
  8.259   0.000   0.000   5.548  -0.000  -0.000  -0.014  -0.015
  0.000   8.269  -0.000  -0.000   5.551  -0.000  -0.000  -0.000
  0.000  -0.000   8.259  -0.000  -0.000   5.548   0.003  -0.000
  0.022   0.000  -0.001  -0.014  -0.000   0.003  -1.600  -0.486
  0.035   0.000   0.000  -0.015  -0.000  -0.000  -0.486  -1.874
  0.000   0.010  -0.000  -0.000   0.004   0.000   0.000  -0.000
  0.000  -0.000   0.035  -0.000  -0.000  -0.015   0.075   0.000
 -0.001   0.000  -0.022   0.003  -0.000   0.014  -0.000   0.075
  0.021   0.000  -0.001  -0.014  -0.000   0.003  -2.046  -0.497
  0.034   0.000   0.000  -0.015  -0.000  -0.000  -0.497  -2.326
  0.000   0.011  -0.000  -0.000   0.005   0.000   0.000  -0.000
  0.000  -0.000   0.034  -0.000  -0.000  -0.015   0.076   0.000
 -0.001   0.000  -0.021   0.003  -0.000   0.014  -0.000   0.076
 -0.000  -0.007  -0.000  -0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.016  -0.000  -0.000  -0.003  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.988   0.000   0.000  -0.045   0.000   0.000  -0.017  -0.016  -0.000  -0.000   0.008   0.015   0.014   0.000   0.000  -0.007
  0.000   1.988   0.000   0.000  -0.045   0.000  -0.000  -0.000   0.012   0.000  -0.000   0.000   0.000  -0.012  -0.000   0.000
  0.000   0.000   1.988  -0.000   0.000  -0.045   0.008   0.000   0.000  -0.016   0.017  -0.007  -0.000  -0.000   0.014  -0.015
 -0.045   0.000  -0.000   0.207   0.000  -0.000  -0.278  -0.169  -0.000  -0.000   0.091   0.282   0.171   0.000  -0.001  -0.093
  0.000  -0.045   0.000   0.000   0.193   0.000   0.000   0.000   0.248  -0.000   0.000  -0.000  -0.000  -0.254   0.000  -0.000
  0.000   0.000  -0.045  -0.000   0.000   0.207   0.091   0.000   0.000  -0.169   0.278  -0.093   0.001  -0.000   0.171  -0.282
 -0.017  -0.000   0.008  -0.278   0.000   0.091   9.410   3.774   0.000  -0.579   0.000  -7.214  -3.698  -0.000   0.562  -0.000
 -0.016  -0.000   0.000  -0.169   0.000   0.000   3.774  11.373   0.000   0.000  -0.579  -3.697  -9.096  -0.000  -0.000   0.562
 -0.000   0.012   0.000  -0.000   0.248   0.000   0.000   0.000   6.910   0.000  -0.000  -0.000  -0.000  -4.751  -0.000   0.000
 -0.000   0.000  -0.016  -0.000  -0.000  -0.169  -0.579   0.000   0.000  11.373  -3.774   0.562   0.000  -0.000  -9.096   3.697
  0.008  -0.000   0.017   0.091   0.000   0.278   0.000  -0.579  -0.000  -3.774   9.410   0.000   0.562   0.000   3.698  -7.214
  0.015   0.000  -0.007   0.282  -0.000  -0.093  -7.214  -3.697  -0.000   0.562   0.000   6.277   3.713   0.000  -0.559   0.000
  0.014   0.000  -0.000   0.171  -0.000   0.001  -3.698  -9.096  -0.000   0.000   0.562   3.713   8.132   0.000   0.000  -0.559
  0.000  -0.012  -0.000   0.000  -0.254  -0.000  -0.000  -0.000  -4.751  -0.000   0.000   0.000   0.000   3.782   0.000  -0.000
  0.000  -0.000   0.014  -0.001   0.000   0.171   0.562  -0.000  -0.000  -9.096   3.698  -0.559   0.000   0.000   8.132  -3.713
 -0.007   0.000  -0.015  -0.093  -0.000  -0.282  -0.000   0.562   0.000   3.697  -7.214   0.000  -0.559  -0.000  -3.713   6.277
  0.000   0.008   0.000  -0.000   0.022   0.000  -0.000  -0.000   0.147   0.000  -0.000   0.000   0.000  -0.160   0.000   0.000
 -0.000  -0.003  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.005   0.000   0.000
 total augmentation occupancy for first ion, spin component:            2
 -0.004  -0.000  -0.000  -0.013  -0.000   0.000   0.003   0.003   0.000  -0.000  -0.000  -0.004  -0.003  -0.000   0.000   0.001
 -0.000  -0.004  -0.000  -0.000  -0.013  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.004  -0.000  -0.000  -0.013  -0.000   0.000  -0.000   0.003  -0.003   0.001  -0.000   0.000  -0.003   0.004
 -0.013  -0.000  -0.000   0.013  -0.000  -0.000  -0.135  -0.100  -0.000  -0.004   0.028   0.095   0.076   0.000   0.005  -0.018
 -0.000  -0.013  -0.000  -0.000   0.014  -0.000   0.000   0.000   0.103  -0.000  -0.000  -0.000  -0.000  -0.068   0.000   0.000
  0.000  -0.000  -0.013  -0.000  -0.000   0.013   0.028   0.004  -0.000  -0.100   0.135  -0.018  -0.005   0.000   0.076  -0.095
  0.003   0.000  -0.000  -0.135   0.000   0.028   7.820   2.766   0.000  -0.472   0.000  -5.143  -2.424  -0.000   0.416   0.000
  0.003   0.000   0.000  -0.100   0.000   0.004   2.766   9.472  -0.000   0.000  -0.472  -2.424  -6.597   0.000   0.000   0.416
  0.000  -0.000  -0.000  -0.000   0.103  -0.000   0.000  -0.000   6.013   0.000  -0.000  -0.000   0.000  -3.569  -0.000   0.000
 -0.000  -0.000   0.003  -0.004  -0.000  -0.100  -0.472   0.000   0.000   9.472  -2.766   0.416  -0.000  -0.000  -6.597   2.424
 -0.000   0.000  -0.003   0.028  -0.000   0.135   0.000  -0.472  -0.000  -2.766   7.820  -0.000   0.416   0.000   2.424  -5.143
 -0.004  -0.000   0.001   0.095  -0.000  -0.018  -5.143  -2.424  -0.000   0.416  -0.000   3.468   2.013   0.000  -0.349   0.000
 -0.003  -0.000  -0.000   0.076  -0.000  -0.005  -2.424  -6.597   0.000  -0.000   0.416   2.013   4.688  -0.000   0.000  -0.349
 -0.000   0.001   0.000   0.000  -0.068   0.000  -0.000   0.000  -3.569  -0.000   0.000   0.000  -0.000   2.183   0.000  -0.000
  0.000   0.000  -0.003   0.005   0.000   0.076   0.416   0.000  -0.000  -6.597   2.424  -0.349   0.000   0.000   4.688  -2.013
  0.001  -0.000   0.004  -0.018   0.000  -0.095   0.000   0.416   0.000   2.424  -5.143   0.000  -0.349  -0.000  -2.013   3.468
  0.000  -0.001  -0.000   0.000  -0.002  -0.000  -0.000  -0.000   0.008   0.000   0.000   0.000   0.000   0.009  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.001   0.000   0.000   0.000   0.007  -0.000  -0.000  -0.000  -0.000  -0.005   0.000   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.304   6.378   5.649  12.331
    2        0.304   6.378   5.649  12.331
    3        0.304   6.378   5.649  12.331
    4        0.304   6.378   5.649  12.331
    5        1.562   3.493   0.000   5.056
    6        1.562   3.493   0.000   5.056
    7        1.562   3.493   0.000   5.056
    8        1.562   3.493   0.000   5.056
    9        1.562   3.493   0.000   5.056
   10        1.562   3.493   0.000   5.056
--------------------------------------------------
tot         10.592  46.469  22.596  79.657



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.016   0.022   4.181   4.219
    2       -0.016  -0.022  -4.181  -4.219
    3        0.016   0.022   4.181   4.219
    4       -0.016  -0.022  -4.181  -4.219
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.2227: real time      0.2225
    FORLOC:  cpu time      0.0040: real time      0.0040
    FORNL :  cpu time      1.1092: real time      1.1081
    STRESS:  cpu time      1.6798: real time      1.6782
    FORCOR:  cpu time      0.0176: real time      0.0176
    FORHAR:  cpu time      0.0032: real time      0.0032
    MIXING:  cpu time      0.0296: real time      0.0296
    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   454.19445   454.19445   454.19445
  Ewald   -2765.38108 -2765.38108 -2948.87532     0.00000    -0.00000    -0.00000
  Hartree  1140.91055  1140.91030  1039.13518     0.00002    -0.00018    -0.00014
  E(xc)    -541.56785  -541.56785  -541.87152    -0.00000     0.00002     0.00000
  Local      -6.79811    -6.79660   277.83902    -0.00002    -0.00048     0.00018
  n-local  -233.95096  -233.95096  -235.85132    -0.00002     0.00001    -0.00000
  augment   625.39552   625.39464   624.11401     0.00001     0.00046     0.00004
  Kinetic  1331.72244  1331.72238  1336.29502    -0.00002    -0.00003     0.00002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.52496     4.52529     4.97953    -0.00003    -0.00020     0.00009
  in kB      72.00314    72.00831    79.23631    -0.00041    -0.00325     0.00139
  external pressure =       74.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      100.69
      direct lattice vectors                 reciprocal lattice vectors
    -2.518410300 -4.362014594 -0.000000000    -0.198537943 -0.114625935 -0.072735776
     2.518410300 -4.362014594 -0.000000000     0.198537943 -0.114625935 -0.072735776
    -0.000000000 -2.908009729  4.582797533    -0.000000000 -0.000000000  0.218207327

  length of vectors
     5.036820600  5.036820600  5.427573474     0.240513851  0.240513851  0.218207327


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.117E-03 -.174E-03 -.156E+03   -.217E-13 0.101E-10 0.158E+03   0.143E-05 0.651E-05 -.176E+01   -.106E-03 0.178E-03 0.162E-02
   0.815E-04 0.749E-04 0.156E+03   -.765E-13 -.100E-10 -.158E+03   -.979E-04 0.348E-04 0.176E+01   0.421E-04 -.123E-03 -.169E-02
   -.954E-04 0.295E-04 0.156E+03   -.152E-13 -.101E-10 -.158E+03   0.114E-04 -.876E-04 0.176E+01   0.709E-04 0.572E-04 -.185E-02
   -.133E-03 0.780E-04 -.156E+03   0.104E-12 0.999E-11 0.158E+03   0.526E-04 0.229E-04 -.176E+01   0.618E-04 -.950E-04 0.202E-02
   -.649E+02 -.975E-04 0.650E-04   0.658E+02 -.823E-13 -.929E-13   -.857E+00 -.512E-04 0.368E-04   0.107E-02 0.127E-03 -.816E-04
   0.324E+02 -.562E+02 -.131E-04   -.329E+02 0.570E+02 0.104E-12   0.429E+00 -.742E+00 -.711E-05   -.529E-03 0.797E-03 0.229E-04
   0.324E+02 0.562E+02 0.417E-04   -.329E+02 -.570E+02 0.307E-13   0.429E+00 0.742E+00 0.210E-04   -.362E-03 -.814E-03 -.402E-04
   0.649E+02 0.417E-05 -.361E-04   -.658E+02 0.908E-13 0.153E-12   0.857E+00 0.528E-05 -.268E-04   -.104E-02 -.154E-05 0.481E-04
   -.324E+02 0.562E+02 -.312E-04   0.329E+02 -.570E+02 -.761E-13   -.429E+00 0.742E+00 -.636E-05   0.316E-03 -.925E-03 0.343E-04
   -.324E+02 -.562E+02 -.171E-04   0.329E+02 0.570E+02 0.118E-13   -.429E+00 -.742E+00 -.211E-04   0.494E-03 0.862E-03 0.165E-04
 -----------------------------------------------------------------------------------------------
   0.121E-05 -.283E-04 -.116E-03   -.639E-13 0.142E-13 -.685E-13   -.213E-04 -.376E-04 0.154E-04   0.256E-04 0.629E-04 0.912E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -5.81602      0.25884         0.000012      0.000010      0.276653
     -0.00000     -8.72403      2.03256         0.000025     -0.000013     -0.276661
     -0.00000     -5.81602      4.32396        -0.000014     -0.000001     -0.276660
     -0.00000     -2.90801      2.55024        -0.000020      0.000006      0.276658
     -0.97664     -4.36201      3.43710         0.018859     -0.000021      0.000021
     -0.77089     -7.38882      3.43710        -0.009428      0.016373      0.000004
      1.74752     -5.69723      3.43710        -0.009460     -0.016362      0.000023
      0.97664     -7.27002      1.14570        -0.018868      0.000008     -0.000014
      0.77089     -4.24322      1.14570         0.009447     -0.016364     -0.000002
     -1.74752     -5.93481      1.14570         0.009447      0.016363     -0.000021
 -----------------------------------------------------------------------------------
    total drift:                                0.000006     -0.000003     -0.000010


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -66.67151332 eV

  energy  without entropy=      -66.67151332  energy(sigma->0) =      -66.67151332
 


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


    POTLOK:  cpu time      1.4055: real time      1.4041


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


     LOOP+:  cpu time     83.2861: real time     83.2118
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.304   6.378   5.649  12.331
    2        0.304   6.378   5.649  12.331
    3        0.304   6.378   5.649  12.331
    4        0.304   6.378   5.649  12.331
    5        1.562   3.493   0.000   5.056
    6        1.562   3.493   0.000   5.056
    7        1.562   3.493   0.000   5.056
    8        1.562   3.493   0.000   5.056
    9        1.562   3.493   0.000   5.056
   10        1.562   3.493   0.000   5.056
--------------------------------------------------
tot         10.592  46.469  22.596  79.657



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.016   0.022   4.181   4.219
    2       -0.016  -0.022  -4.181  -4.219
    3        0.016   0.022   4.181   4.219
    4       -0.016  -0.022  -4.181  -4.219
    5       -0.000   0.000   0.000   0.000
    6        0.000   0.000   0.000   0.000
    7        0.000   0.000   0.000   0.000
    8       -0.000   0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000
 

 total amount of memory used by VASP MPI-rank0   176850. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      11452. kBytes
   fftplans                                :      17864. kBytes
   grid                                    :      46950. kBytes
   one-center                              :        311. kBytes
   wavefun                                 :      70273. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       85.326
                            User time (sec):       84.190
                          System time (sec):        1.136
                         Elapsed time (sec):       85.297
  
                   Maximum memory used (kb):     1646512.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       384332
                          Major page faults:            0
                 Voluntary context switches:         3808
