 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  03:56:22
 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 = FeO energy compatibility tutorial
   ENCUT = 520
   EDIFF = 1E-6
   NELM = 160
   ALGO = Normal
   ISPIN = 2
   MAGMOM = 4 -4 4 -4 4*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 = .FALSE.

 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: Fe4O4 unrelaxed collinear example
  positions in direct lattice
  No initial velocities read in


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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   6 2.17   7 2.17   8 2.17   6 2.17   7 2.17   8 2.17
   2  0.500  0.500  0.000-   5 2.17   7 2.17   8 2.17   5 2.17   8 2.17   7 2.17
   3  0.500  0.000  0.500-   5 2.17   6 2.17   8 2.17   8 2.17   5 2.17   6 2.17
   4  0.000  0.500  0.500-   5 2.17   6 2.17   7 2.17   7 2.17   6 2.17   5 2.17
   5  0.500  0.500  0.500-   2 2.17   3 2.17   4 2.17   2 2.17   3 2.17   4 2.17
   6  0.000  0.000  0.500-   1 2.17   3 2.17   4 2.17   1 2.17   4 2.17   3 2.17
   7  0.000  0.500  0.000-   1 2.17   2 2.17   4 2.17   4 2.17   1 2.17   2 2.17
   8  0.500  0.000  0.000-   1 2.17   2 2.17   3 2.17   3 2.17   2 2.17   1 2.17
 

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 :      81.1827

  direct lattice vectors                    reciprocal lattice vectors
     4.330000000  0.000000000  0.000000000     0.230946882  0.000000000  0.000000000
     0.000000000  4.330000000  0.000000000     0.000000000  0.230946882  0.000000000
     0.000000000  0.000000000  4.330000000     0.000000000  0.000000000  0.230946882

  length of vectors
     4.330000000  4.330000000  4.330000000     0.230946882  0.230946882  0.230946882

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.500000000  0.500000000  0.000000000
     0.500000000  0.000000000  0.500000000
     0.000000000  0.500000000  0.500000000
     0.500000000  0.500000000  0.500000000
     0.000000000  0.000000000  0.500000000
     0.000000000  0.500000000  0.000000000
     0.500000000  0.000000000  0.000000000

  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

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

 
 
 KPOINTS: FeO teaching SCF                        

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.057736721  0.000000000  0.000000000     0.250000000  0.000000000  0.000000000
     0.000000000  0.057736721  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  0.057736721     0.000000000  0.000000000  0.250000000

  Length of vectors
     0.057736721  0.057736721  0.057736721

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     36 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.000000  0.250000  0.000000      2.000000
  0.000000  0.000000  0.250000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.250000  0.250000  0.000000      2.000000
  0.000000  0.250000  0.250000      2.000000
  0.250000  0.000000  0.250000      2.000000
 -0.250000  0.250000  0.000000      2.000000
 -0.250000  0.000000  0.250000      2.000000
  0.000000 -0.250000  0.250000      2.000000
  0.500000  0.250000  0.000000      2.000000
  0.000000  0.500000  0.250000      2.000000
  0.250000  0.000000  0.500000      2.000000
 -0.250000  0.500000  0.000000      2.000000
  0.500000  0.000000  0.250000      2.000000
  0.000000  0.250000  0.500000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
  0.500000  0.250000  0.250000      2.000000
  0.250000  0.500000  0.250000      2.000000
  0.250000  0.250000  0.500000      2.000000
 -0.250000  0.500000  0.250000      2.000000
 -0.250000  0.250000  0.500000      2.000000
  0.500000 -0.250000  0.250000      2.000000
  0.500000  0.500000  0.250000      2.000000
  0.250000  0.500000  0.500000      2.000000
  0.500000  0.250000  0.500000      2.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.057737  0.000000  0.000000      2.000000
  0.000000  0.057737  0.000000      2.000000
  0.000000  0.000000  0.057737      2.000000
  0.115473  0.000000  0.000000      1.000000
  0.000000  0.115473  0.000000      1.000000
  0.000000  0.000000  0.115473      1.000000
  0.057737  0.057737  0.000000      2.000000
  0.000000  0.057737  0.057737      2.000000
  0.057737  0.000000  0.057737      2.000000
 -0.057737  0.057737  0.000000      2.000000
 -0.057737  0.000000  0.057737      2.000000
  0.000000 -0.057737  0.057737      2.000000
  0.115473  0.057737  0.000000      2.000000
  0.000000  0.115473  0.057737      2.000000
  0.057737  0.000000  0.115473      2.000000
 -0.057737  0.115473  0.000000      2.000000
  0.115473  0.000000  0.057737      2.000000
  0.000000  0.057737  0.115473      2.000000
  0.115473  0.115473  0.000000      1.000000
  0.000000  0.115473  0.115473      1.000000
  0.115473  0.000000  0.115473      1.000000
  0.057737  0.057737  0.057737      2.000000
 -0.057737  0.057737  0.057737      2.000000
 -0.057737 -0.057737  0.057737      2.000000
  0.057737 -0.057737  0.057737      2.000000
  0.115473  0.057737  0.057737      2.000000
  0.057737  0.115473  0.057737      2.000000
  0.057737  0.057737  0.115473      2.000000
 -0.057737  0.115473  0.057737      2.000000
 -0.057737  0.057737  0.115473      2.000000
  0.115473 -0.057737  0.057737      2.000000
  0.115473  0.115473  0.057737      2.000000
  0.057737  0.115473  0.115473      2.000000
  0.115473  0.057737  0.115473      2.000000
  0.115473  0.115473  0.115473      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     36   k-points in BZ     NKDIM =     36   number of bands    NBANDS=     48
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  32768
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12152
   dimension x,y,z NGX =    32 NGY =   32 NGZ =   32
   dimension x,y,z NGXF=    64 NGYF=   64 NGZF=   64
   support grid    NGXF=    64 NGYF=   64 NGZF=   64
   ions per type =               4   4
   NGX,Y,Z   is equivalent  to a cutoff of  12.29, 12.29, 12.29 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.57, 24.57, 24.57 a.u.

 SYSTEM =  FeO energy compatibility tutorial       
 POSCAR =  Fe4O4 unrelaxed collinear example       

 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.   8.05  8.05  8.05*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     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

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

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.428E-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 =      80.0000    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 =  0.52E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      10.15        68.48
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.629109  3.078570 36.109830  2.653998
  Thomas-Fermi vector in A             =   2.721630
 
 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

 
 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             8
 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 :       81.18
      direct lattice vectors                 reciprocal lattice vectors
     4.330000000  0.000000000  0.000000000     0.230946882  0.000000000  0.000000000
     0.000000000  4.330000000  0.000000000     0.000000000  0.230946882  0.000000000
     0.000000000  0.000000000  4.330000000     0.000000000  0.000000000  0.230946882

  length of vectors
     4.330000000  4.330000000  4.330000000     0.230946882  0.230946882  0.230946882


 
 k-points in units of 2pi/SCALE and weight: FeO teaching SCF                        
   0.00000000  0.00000000  0.00000000       0.016
   0.05773672  0.00000000  0.00000000       0.031
   0.00000000  0.05773672  0.00000000       0.031
   0.00000000  0.00000000  0.05773672       0.031
   0.11547344  0.00000000  0.00000000       0.016
   0.00000000  0.11547344  0.00000000       0.016
   0.00000000  0.00000000  0.11547344       0.016
   0.05773672  0.05773672  0.00000000       0.031
   0.00000000  0.05773672  0.05773672       0.031
   0.05773672  0.00000000  0.05773672       0.031
  -0.05773672  0.05773672  0.00000000       0.031
  -0.05773672  0.00000000  0.05773672       0.031
   0.00000000 -0.05773672  0.05773672       0.031
   0.11547344  0.05773672  0.00000000       0.031
   0.00000000  0.11547344  0.05773672       0.031
   0.05773672  0.00000000  0.11547344       0.031
  -0.05773672  0.11547344  0.00000000       0.031
   0.11547344  0.00000000  0.05773672       0.031
   0.00000000  0.05773672  0.11547344       0.031
   0.11547344  0.11547344  0.00000000       0.016
   0.00000000  0.11547344  0.11547344       0.016
   0.11547344  0.00000000  0.11547344       0.016
   0.05773672  0.05773672  0.05773672       0.031
  -0.05773672  0.05773672  0.05773672       0.031
  -0.05773672 -0.05773672  0.05773672       0.031
   0.05773672 -0.05773672  0.05773672       0.031
   0.11547344  0.05773672  0.05773672       0.031
   0.05773672  0.11547344  0.05773672       0.031
   0.05773672  0.05773672  0.11547344       0.031
  -0.05773672  0.11547344  0.05773672       0.031
  -0.05773672  0.05773672  0.11547344       0.031
   0.11547344 -0.05773672  0.05773672       0.031
   0.11547344  0.11547344  0.05773672       0.031
   0.05773672  0.11547344  0.11547344       0.031
   0.11547344  0.05773672  0.11547344       0.031
   0.11547344  0.11547344  0.11547344       0.016
 
 k-points in reciprocal lattice and weights: FeO teaching SCF                        
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.031
   0.00000000  0.25000000  0.00000000       0.031
   0.00000000  0.00000000  0.25000000       0.031
   0.50000000  0.00000000  0.00000000       0.016
   0.00000000  0.50000000  0.00000000       0.016
   0.00000000  0.00000000  0.50000000       0.016
   0.25000000  0.25000000  0.00000000       0.031
   0.00000000  0.25000000  0.25000000       0.031
   0.25000000  0.00000000  0.25000000       0.031
  -0.25000000  0.25000000  0.00000000       0.031
  -0.25000000  0.00000000  0.25000000       0.031
   0.00000000 -0.25000000  0.25000000       0.031
   0.50000000  0.25000000  0.00000000       0.031
   0.00000000  0.50000000  0.25000000       0.031
   0.25000000  0.00000000  0.50000000       0.031
  -0.25000000  0.50000000  0.00000000       0.031
   0.50000000  0.00000000  0.25000000       0.031
   0.00000000  0.25000000  0.50000000       0.031
   0.50000000  0.50000000  0.00000000       0.016
   0.00000000  0.50000000  0.50000000       0.016
   0.50000000  0.00000000  0.50000000       0.016
   0.25000000  0.25000000  0.25000000       0.031
  -0.25000000  0.25000000  0.25000000       0.031
  -0.25000000 -0.25000000  0.25000000       0.031
   0.25000000 -0.25000000  0.25000000       0.031
   0.50000000  0.25000000  0.25000000       0.031
   0.25000000  0.50000000  0.25000000       0.031
   0.25000000  0.25000000  0.50000000       0.031
  -0.25000000  0.50000000  0.25000000       0.031
  -0.25000000  0.25000000  0.50000000       0.031
   0.50000000 -0.25000000  0.25000000       0.031
   0.50000000  0.50000000  0.25000000       0.031
   0.25000000  0.50000000  0.50000000       0.031
   0.50000000  0.25000000  0.50000000       0.031
   0.50000000  0.50000000  0.50000000       0.016
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.50000000  0.00000000
   0.50000000  0.00000000  0.50000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.50000000  0.50000000
   0.00000000  0.00000000  0.50000000
   0.00000000  0.50000000  0.00000000
   0.50000000  0.00000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   2.16500000  2.16500000  0.00000000
   2.16500000  0.00000000  2.16500000
   0.00000000  2.16500000  2.16500000
   2.16500000  2.16500000  2.16500000
   0.00000000  0.00000000  2.16500000
   0.00000000  2.16500000  0.00000000
   2.16500000  0.00000000  0.00000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:    2109
 k-point     2 :   0.2500 0.0000 0.0000  plane waves:    2172
 k-point     3 :   0.0000 0.2500 0.0000  plane waves:    2172
 k-point     4 :   0.0000 0.0000 0.2500  plane waves:    2172
 k-point     5 :   0.5000 0.0000 0.0000  plane waves:    2168
 k-point     6 :   0.0000 0.5000 0.0000  plane waves:    2168
 k-point     7 :   0.0000 0.0000 0.5000  plane waves:    2168
 k-point     8 :   0.2500 0.2500 0.0000  plane waves:    2201
 k-point     9 :   0.0000 0.2500 0.2500  plane waves:    2201
 k-point    10 :   0.2500 0.0000 0.2500  plane waves:    2201
 k-point    11 :  -0.2500 0.2500 0.0000  plane waves:    2201
 k-point    12 :  -0.2500 0.0000 0.2500  plane waves:    2201
 k-point    13 :   0.0000-0.2500 0.2500  plane waves:    2201
 k-point    14 :   0.5000 0.2500 0.0000  plane waves:    2194
 k-point    15 :   0.0000 0.5000 0.2500  plane waves:    2194
 k-point    16 :   0.2500 0.0000 0.5000  plane waves:    2194
 k-point    17 :  -0.2500 0.5000 0.0000  plane waves:    2194
 k-point    18 :   0.5000 0.0000 0.2500  plane waves:    2194
 k-point    19 :   0.0000 0.2500 0.5000  plane waves:    2194
 k-point    20 :   0.5000 0.5000 0.0000  plane waves:    2192
 k-point    21 :   0.0000 0.5000 0.5000  plane waves:    2192
 k-point    22 :   0.5000 0.0000 0.5000  plane waves:    2192
 k-point    23 :   0.2500 0.2500 0.2500  plane waves:    2199
 k-point    24 :  -0.2500 0.2500 0.2500  plane waves:    2199
 k-point    25 :  -0.2500-0.2500 0.2500  plane waves:    2199
 k-point    26 :   0.2500-0.2500 0.2500  plane waves:    2199
 k-point    27 :   0.5000 0.2500 0.2500  plane waves:    2178
 k-point    28 :   0.2500 0.5000 0.2500  plane waves:    2178
 k-point    29 :   0.2500 0.2500 0.5000  plane waves:    2178
 k-point    30 :  -0.2500 0.5000 0.2500  plane waves:    2178
 k-point    31 :  -0.2500 0.2500 0.5000  plane waves:    2178
 k-point    32 :   0.5000-0.2500 0.2500  plane waves:    2178
 k-point    33 :   0.5000 0.5000 0.2500  plane waves:    2188
 k-point    34 :   0.2500 0.5000 0.5000  plane waves:    2188
 k-point    35 :   0.5000 0.2500 0.5000  plane waves:    2188
 k-point    36 :   0.5000 0.5000 0.5000  plane waves:    2272

 maximum and minimum number of plane-waves per node :      2272     2109

 maximum number of plane-waves:      2272
 maximum index in each direction: 
   IXMAX=    8   IYMAX=    8   IZMAX=    8
   IXMIN=   -8   IYMIN=   -8   IZMIN=   -8


 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   218831. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      23846. kBytes
   fftplans                                :       9204. kBytes
   grid                                    :      24150. kBytes
   one-center                              :        248. kBytes
   wavefun                                 :     131383. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 17   NGY = 17   NGZ = 17
  (NGX  = 64   NGY  = 64   NGZ  = 64)
  gives a total of   4913 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      80.0000000 magnetization       0.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         11633 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.409
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0054: real time      0.0054


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




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


    POTLOK:  cpu time      0.0470: real time      0.0489
    SETDIJ:  cpu time      1.0783: real time      1.0768
     EDDAV:  cpu time      4.2467: real time      4.2441
       DOS:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      5.3741: real time      5.3721

 eigenvalue-minimisations  :  7144
 total energy-change (2. order) : 0.1181747E+04  (-0.4454051E+04)
 number of electron      80.0000000 magnetization       0.0000000
 augmentation part       80.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2887.74549619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       399.01685405
  PAW double counting   =      9385.44772497    -9751.78744503
  entropy T*S    EENTRO =        -0.00124232
  eigenvalues    EBANDS =       325.95259593
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1181.74675257 eV

  energy without entropy =     1181.74799489  energy(sigma->0) =     1181.74737373


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




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


     EDDAV:  cpu time      3.9092: real time      3.9061
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.9115: real time      3.9083

 eigenvalue-minimisations  :  6912
 total energy-change (2. order) :-0.1081610E+04  (-0.1026896E+04)
 number of electron      80.0000000 magnetization       0.0000000
 augmentation part       80.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2887.74549619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       399.01685405
  PAW double counting   =      9385.44772497    -9751.78744503
  entropy T*S    EENTRO =        -0.00831155
  eigenvalues    EBANDS =      -755.64992717
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       100.13716024 eV

  energy without entropy =      100.14547179  energy(sigma->0) =      100.14131602


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




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


     EDDAV:  cpu time      4.5440: real time      4.5403
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.5466: real time      4.5429

 eigenvalue-minimisations  :  8408
 total energy-change (2. order) :-0.1595015E+03  (-0.1495494E+03)
 number of electron      80.0000000 magnetization       0.0000000
 augmentation part       80.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2887.74549619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       399.01685405
  PAW double counting   =      9385.44772497    -9751.78744503
  entropy T*S    EENTRO =        -0.01883957
  eigenvalues    EBANDS =      -915.14088301
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -59.36432361 eV

  energy without entropy =      -59.34548404  energy(sigma->0) =      -59.35490382


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




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


     EDDAV:  cpu time      4.3918: real time      4.3884
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.3944: real time      4.3910

 eigenvalue-minimisations  :  8032
 total energy-change (2. order) :-0.1083738E+02  (-0.1048826E+02)
 number of electron      80.0000000 magnetization       0.0000000
 augmentation part       80.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2887.74549619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       399.01685405
  PAW double counting   =      9385.44772497    -9751.78744503
  entropy T*S    EENTRO =        -0.01578710
  eigenvalues    EBANDS =      -925.98131209
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20170022 eV

  energy without entropy =      -70.18591312  energy(sigma->0) =      -70.19380667


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




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


     EDDAV:  cpu time      4.3941: real time      4.3904
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.4083: real time      0.4110
    MIXING:  cpu time      0.0108: real time      0.0108
    --------------------------------------------
      LOOP:  cpu time      4.8159: real time      4.8149

 eigenvalue-minimisations  :  8048
 total energy-change (2. order) :-0.3089243E+00  (-0.2951710E+00)
 number of electron      79.9999981 magnetization      -0.0025022
 augmentation part       35.0259780 magnetization      -0.0011725

 Broyden mixing:
  rms(total) = 0.30413E+01    rms(broyden)= 0.30410E+01
  rms(prec ) = 0.58442E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2887.74549619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       399.01685405
  PAW double counting   =      9385.44772497    -9751.78744503
  entropy T*S    EENTRO =        -0.01387458
  eigenvalues    EBANDS =      -926.29214890
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.51062452 eV

  energy without entropy =      -70.49674994  energy(sigma->0) =      -70.50368723


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




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


    POTLOK:  cpu time      0.0131: real time      0.0130
    SETDIJ:  cpu time      1.1857: real time      1.1847
     EDDAV:  cpu time      4.9145: real time      4.9101
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.4011: real time      0.4006
    MIXING:  cpu time      0.0114: real time      0.0113
    --------------------------------------------
      LOOP:  cpu time      6.5284: real time      6.5224

 eigenvalue-minimisations  :  9136
 total energy-change (2. order) : 0.1142202E+02  (-0.4251686E+01)
 number of electron      79.9999986 magnetization       0.0118535
 augmentation part       36.5953797 magnetization       0.0063190

 Broyden mixing:
  rms(total) = 0.25359E+01    rms(broyden)= 0.25357E+01
  rms(prec ) = 0.27724E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5553
  0.5553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2821.47924444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.71920472
  PAW double counting   =      9454.88087034    -9815.03069126
  entropy T*S    EENTRO =        -0.01739136
  eigenvalues    EBANDS =      -987.02511072
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -59.08860156 eV

  energy without entropy =      -59.07121020  energy(sigma->0) =      -59.07990588


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




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


    POTLOK:  cpu time      0.0126: real time      0.0127
    SETDIJ:  cpu time      1.1815: real time      1.1806
     EDDAV:  cpu time      4.1886: real time      4.1849
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3824: real time      0.3822
    MIXING:  cpu time      0.0112: real time      0.0112
    --------------------------------------------
      LOOP:  cpu time      5.7789: real time      5.7740

 eigenvalue-minimisations  :  7520
 total energy-change (2. order) :-0.8930615E-02  (-0.6635654E+00)
 number of electron      79.9999989 magnetization      -0.0925983
 augmentation part       36.7042602 magnetization      -0.0678570

 Broyden mixing:
  rms(total) = 0.20211E+01    rms(broyden)= 0.20210E+01
  rms(prec ) = 0.20917E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2237
  1.2237  1.2237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2818.11783846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.87712388
  PAW double counting   =      9696.21400914   -10060.25625308
  entropy T*S    EENTRO =        -0.01100385
  eigenvalues    EBANDS =      -986.66733096
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -59.09753218 eV

  energy without entropy =      -59.08652833  energy(sigma->0) =      -59.09203025


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




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


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1803: real time      1.1793
     EDDAV:  cpu time      4.4743: real time      4.4707
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.3819: real time      0.3816
    MIXING:  cpu time      0.0111: real time      0.0111
    --------------------------------------------
      LOOP:  cpu time      6.0609: real time      6.0561

 eigenvalue-minimisations  :  8256
 total energy-change (2. order) :-0.2145461E+00  (-0.1872964E+00)
 number of electron      79.9999988 magnetization      -0.1362467
 augmentation part       36.5474789 magnetization      -0.0556522

 Broyden mixing:
  rms(total) = 0.18233E+01    rms(broyden)= 0.18231E+01
  rms(prec ) = 0.28553E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9578
  1.2702  1.2702  0.3332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2821.21024756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.68060447
  PAW double counting   =     10002.64771240   -10372.97543167
  entropy T*S    EENTRO =        -0.01256326
  eigenvalues    EBANDS =      -977.30591377
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -59.31207823 eV

  energy without entropy =      -59.29951497  energy(sigma->0) =      -59.30579660


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




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


    POTLOK:  cpu time      0.0121: real time      0.0120
    SETDIJ:  cpu time      1.1811: real time      1.1802
     EDDAV:  cpu time      4.6013: real time      4.5967
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.4016: real time      0.4010
    MIXING:  cpu time      0.0118: real time      0.0118
    --------------------------------------------
      LOOP:  cpu time      6.2104: real time      6.2043

 eigenvalue-minimisations  :  8400
 total energy-change (2. order) : 0.2718534E+00  (-0.1823766E+00)
 number of electron      79.9999988 magnetization       0.4568914
 augmentation part       36.5237420 magnetization       0.1572209

 Broyden mixing:
  rms(total) = 0.13857E+01    rms(broyden)= 0.13852E+01
  rms(prec ) = 0.19276E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2492
  2.4266  1.2078  1.2078  0.1547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2820.66985410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.65786691
  PAW double counting   =     10076.82574221   -10448.42799950
  entropy T*S    EENTRO =        -0.01901032
  eigenvalues    EBANDS =      -976.27073119
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -59.04022483 eV

  energy without entropy =      -59.02121451  energy(sigma->0) =      -59.03071967


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




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


    POTLOK:  cpu time      0.0128: real time      0.0128
    SETDIJ:  cpu time      1.1832: real time      1.1822
     EDDAV:  cpu time      4.6272: real time      4.6228
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3809: real time      0.3807
    MIXING:  cpu time      0.0115: real time      0.0115
    --------------------------------------------
      LOOP:  cpu time      6.2181: real time      6.2124

 eigenvalue-minimisations  :  8512
 total energy-change (2. order) :-0.4393369E+00  (-0.1142678E+00)
 number of electron      79.9999988 magnetization      -0.0868844
 augmentation part       36.5769551 magnetization       0.8261797

 Broyden mixing:
  rms(total) = 0.19610E+01    rms(broyden)= 0.19606E+01
  rms(prec ) = 0.37210E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4418
  4.4353  1.2100  1.2100  0.1769  0.1769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2815.98986483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.66210864
  PAW double counting   =     10336.08579116   -10711.62670216
  entropy T*S    EENTRO =        -0.01310351
  eigenvalues    EBANDS =      -977.46155216
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -59.47956171 eV

  energy without entropy =      -59.46645820  energy(sigma->0) =      -59.47300995


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




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


    POTLOK:  cpu time      0.0123: real time      0.0123
    SETDIJ:  cpu time      1.1815: real time      1.1805
     EDDAV:  cpu time      4.5379: real time      4.5343
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.3877: real time      0.3874
    MIXING:  cpu time      0.0116: real time      0.0116
    --------------------------------------------
      LOOP:  cpu time      6.1329: real time      6.1280

 eigenvalue-minimisations  :  8376
 total energy-change (2. order) : 0.6865980E+00  (-0.8892855E-01)
 number of electron      79.9999989 magnetization      -0.0754989
 augmentation part       36.5829305 magnetization      -0.1511500

 Broyden mixing:
  rms(total) = 0.42783E+00    rms(broyden)= 0.42694E+00
  rms(prec ) = 0.84306E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3568
  4.6960  1.1704  1.1704  0.7498  0.1772  0.1772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.85358903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.64207938
  PAW double counting   =     10624.77951492   -11004.50417373
  entropy T*S    EENTRO =        -0.01644278
  eigenvalues    EBANDS =      -977.70411360
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.79296368 eV

  energy without entropy =      -58.77652090  energy(sigma->0) =      -58.78474229


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




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


    POTLOK:  cpu time      0.0115: real time      0.0115
    SETDIJ:  cpu time      1.1813: real time      1.1803
     EDDAV:  cpu time      4.3564: real time      4.3530
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3866: real time      0.3864
    MIXING:  cpu time      0.0118: real time      0.0118
    --------------------------------------------
      LOOP:  cpu time      5.9502: real time      5.9456

 eigenvalue-minimisations  :  7992
 total energy-change (2. order) :-0.1636704E+00  (-0.3865608E-01)
 number of electron      79.9999989 magnetization      -0.0655822
 augmentation part       36.5544668 magnetization      -0.3345665

 Broyden mixing:
  rms(total) = 0.65126E+00    rms(broyden)= 0.65082E+00
  rms(prec ) = 0.13020E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1853
  4.7170  1.1634  1.1634  0.7880  0.1741  0.1741  0.1174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2811.08618537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.59272994
  PAW double counting   =     10660.53829868   -11040.87051909
  entropy T*S    EENTRO =        -0.01740568
  eigenvalues    EBANDS =      -976.97731371
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.95663409 eV

  energy without entropy =      -58.93922840  energy(sigma->0) =      -58.94793125


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




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


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1805: real time      1.1796
     EDDAV:  cpu time      4.4502: real time      4.4466
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3847: real time      0.3844
    MIXING:  cpu time      0.0120: real time      0.0120
    --------------------------------------------
      LOOP:  cpu time      6.0408: real time      6.0360

 eigenvalue-minimisations  :  8168
 total energy-change (2. order) : 0.4535762E-02  (-0.7579949E-02)
 number of electron      79.9999989 magnetization      -0.0275592
 augmentation part       36.5536874 magnetization      -0.2838257

 Broyden mixing:
  rms(total) = 0.59053E+00    rms(broyden)= 0.59044E+00
  rms(prec ) = 0.11748E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0758
  4.7280  1.1614  1.1614  0.7921  0.2218  0.2218  0.1600  0.1600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2811.05300397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.58660498
  PAW double counting   =     10663.65042304   -11044.01468246
  entropy T*S    EENTRO =        -0.01757940
  eigenvalues    EBANDS =      -976.96762167
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.95209832 eV

  energy without entropy =      -58.93451892  energy(sigma->0) =      -58.94330862


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




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


    POTLOK:  cpu time      0.0120: real time      0.0119
    SETDIJ:  cpu time      1.1797: real time      1.1788
     EDDAV:  cpu time      4.4491: real time      4.4456
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3887: real time      0.3884
    MIXING:  cpu time      0.0122: real time      0.0122
    --------------------------------------------
      LOOP:  cpu time      6.0443: real time      6.0396

 eigenvalue-minimisations  :  8176
 total energy-change (2. order) : 0.2175636E-01  (-0.1414375E-02)
 number of electron      79.9999989 magnetization      -0.0179127
 augmentation part       36.5539978 magnetization      -0.1889866

 Broyden mixing:
  rms(total) = 0.48341E+00    rms(broyden)= 0.48339E+00
  rms(prec ) = 0.96009E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0013
  4.7371  1.1663  1.1663  0.7457  0.3476  0.3476  0.1770  0.1770  0.1472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.95871165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.57997706
  PAW double counting   =     10664.38268540   -11044.71509185
  entropy T*S    EENTRO =        -0.01601374
  eigenvalues    EBANDS =      -977.06694834
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.93034196 eV

  energy without entropy =      -58.91432823  energy(sigma->0) =      -58.92233510


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




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


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1962: real time      1.1952
     EDDAV:  cpu time      4.7712: real time      4.7672
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3916: real time      0.3913
    MIXING:  cpu time      0.0124: real time      0.0124
    --------------------------------------------
      LOOP:  cpu time      6.3851: real time      6.3797

 eigenvalue-minimisations  :  8864
 total energy-change (2. order) : 0.8972603E-02  (-0.4791919E-03)
 number of electron      79.9999989 magnetization      -0.0375427
 augmentation part       36.5553419 magnetization      -0.1602173

 Broyden mixing:
  rms(total) = 0.37074E+00    rms(broyden)= 0.37072E+00
  rms(prec ) = 0.73291E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0623
  4.7722  1.1677  1.1677  0.8699  0.8699  0.6667  0.5994  0.1803  0.1803  0.1490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.83927335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.58033605
  PAW double counting   =     10665.44821689   -11045.76156644
  entropy T*S    EENTRO =        -0.01486198
  eigenvalues    EBANDS =      -977.19798168
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.92136936 eV

  energy without entropy =      -58.90650738  energy(sigma->0) =      -58.91393837


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




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


    POTLOK:  cpu time      0.0132: real time      0.0132
    SETDIJ:  cpu time      1.1842: real time      1.1832
     EDDAV:  cpu time      4.6883: real time      4.6845
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3856: real time      0.3852
    MIXING:  cpu time      0.0127: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      6.2865: real time      6.2814

 eigenvalue-minimisations  :  8776
 total energy-change (2. order) : 0.2409547E-03  (-0.7934061E-03)
 number of electron      79.9999989 magnetization      -0.0331695
 augmentation part       36.5568636 magnetization      -0.1718787

 Broyden mixing:
  rms(total) = 0.28185E+00    rms(broyden)= 0.28183E+00
  rms(prec ) = 0.55463E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0646
  4.8081  1.0753  1.0753  1.1702  1.1702  0.6670  0.6174  0.6174  0.1802  0.1802
  0.1490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.62083534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.58542128
  PAW double counting   =     10667.93516594   -11048.20252427
  entropy T*S    EENTRO =        -0.01480391
  eigenvalues    EBANDS =      -977.46731326
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.92112841 eV

  energy without entropy =      -58.90632449  energy(sigma->0) =      -58.91372645


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




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


    POTLOK:  cpu time      0.0112: real time      0.0112
    SETDIJ:  cpu time      1.1762: real time      1.1753
     EDDAV:  cpu time      4.5682: real time      4.5645
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3855: real time      0.3851
    MIXING:  cpu time      0.0127: real time      0.0127
    --------------------------------------------
      LOOP:  cpu time      6.1562: real time      6.1514

 eigenvalue-minimisations  :  8456
 total energy-change (2. order) :-0.5872813E-03  (-0.2847318E-03)
 number of electron      79.9999989 magnetization      -0.0589739
 augmentation part       36.5575970 magnetization      -0.1918249

 Broyden mixing:
  rms(total) = 0.24317E+00    rms(broyden)= 0.24316E+00
  rms(prec ) = 0.47448E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0690
  4.8227  0.7067  1.1616  1.1616  1.1209  1.1209  0.9944  0.6147  0.6147  0.1802
  0.1802  0.1490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.55538174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.58380231
  PAW double counting   =     10668.84056660   -11049.09148255
  entropy T*S    EENTRO =        -0.01433427
  eigenvalues    EBANDS =      -977.54864720
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.92171569 eV

  energy without entropy =      -58.90738142  energy(sigma->0) =      -58.91454855


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




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


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1787: real time      1.1779
     EDDAV:  cpu time      4.7491: real time      4.7453
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.3823: real time      0.3820
    MIXING:  cpu time      0.0132: real time      0.0131
    --------------------------------------------
      LOOP:  cpu time      6.3366: real time      6.3315

 eigenvalue-minimisations  :  8912
 total energy-change (2. order) :-0.4311382E-02  (-0.8312173E-03)
 number of electron      79.9999989 magnetization      -0.0589111
 augmentation part       36.5578003 magnetization      -0.2353567

 Broyden mixing:
  rms(total) = 0.29432E+00    rms(broyden)= 0.29430E+00
  rms(prec ) = 0.56898E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9855
  4.8225  1.1603  1.1603  1.1204  1.1204  0.9967  0.6339  0.6152  0.6152  0.1802
  0.1802  0.1490  0.0566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.41835616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.58294782
  PAW double counting   =     10670.53737767   -11050.77501019
  entropy T*S    EENTRO =        -0.01536167
  eigenvalues    EBANDS =      -977.70138570
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.92602707 eV

  energy without entropy =      -58.91066540  energy(sigma->0) =      -58.91834624


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




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


    POTLOK:  cpu time      0.0110: real time      0.0110
    SETDIJ:  cpu time      1.1783: real time      1.1774
     EDDAV:  cpu time      4.2419: real time      4.2386
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3854: real time      0.3852
    MIXING:  cpu time      0.0136: real time      0.0135
    --------------------------------------------
      LOOP:  cpu time      5.8327: real time      5.8282

 eigenvalue-minimisations  :  7688
 total energy-change (2. order) :-0.8438205E-03  (-0.1772299E-03)
 number of electron      79.9999988 magnetization      -0.0181828
 augmentation part       36.5581916 magnetization      -0.2089848

 Broyden mixing:
  rms(total) = 0.32246E+00    rms(broyden)= 0.32245E+00
  rms(prec ) = 0.62409E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9743
  4.8323  1.1000  1.1000  1.1339  1.1339  0.7289  0.9226  0.6546  0.6546  0.4348
  0.4348  0.1802  0.1802  0.1490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.41485854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.58278119
  PAW double counting   =     10670.55323028   -11050.79023392
  entropy T*S    EENTRO =        -0.01565383
  eigenvalues    EBANDS =      -977.70589722
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.92687089 eV

  energy without entropy =      -58.91121706  energy(sigma->0) =      -58.91904398


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




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


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1800: real time      1.1791
     EDDAV:  cpu time      4.6809: real time      4.6770
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3880: real time      0.3877
    MIXING:  cpu time      0.0139: real time      0.0139
    --------------------------------------------
      LOOP:  cpu time      6.2763: real time      6.2712

 eigenvalue-minimisations  :  8664
 total energy-change (2. order) : 0.1121778E-01  (-0.4498434E-03)
 number of electron      79.9999989 magnetization      -0.0108515
 augmentation part       36.5587741 magnetization      -0.1113680

 Broyden mixing:
  rms(total) = 0.18378E+00    rms(broyden)= 0.18375E+00
  rms(prec ) = 0.35337E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0184
  4.8427  1.0806  1.2147  1.2147  1.1593  1.1593  0.6378  0.6378  0.7529  0.7529
  0.6568  0.6568  0.1802  0.1802  0.1490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.42939487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.58226643
  PAW double counting   =     10671.63137552   -11051.86931401
  entropy T*S    EENTRO =        -0.01332528
  eigenvalues    EBANDS =      -977.68102206
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91565311 eV

  energy without entropy =      -58.90232783  energy(sigma->0) =      -58.90899047


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




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


    POTLOK:  cpu time      0.0132: real time      0.0131
    SETDIJ:  cpu time      1.1865: real time      1.1855
     EDDAV:  cpu time      4.7952: real time      4.7912
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3847: real time      0.3844
    MIXING:  cpu time      0.0139: real time      0.0139
    --------------------------------------------
      LOOP:  cpu time      6.3961: real time      6.3907

 eigenvalue-minimisations  :  8976
 total energy-change (2. order) :-0.5119188E-03  (-0.8056936E-03)
 number of electron      79.9999989 magnetization      -0.0125477
 augmentation part       36.5598314 magnetization      -0.0624046

 Broyden mixing:
  rms(total) = 0.10374E+00    rms(broyden)= 0.10367E+00
  rms(prec ) = 0.18929E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0450
  4.8330  1.2783  1.3489  1.3489  0.7291  0.7291  1.1698  1.1698  0.8071  0.8071
  0.6533  0.6533  0.6828  0.1802  0.1802  0.1490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.30335581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.58146320
  PAW double counting   =     10672.31390488   -11052.49270862
  entropy T*S    EENTRO =        -0.01248600
  eigenvalues    EBANDS =      -977.86674383
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91616503 eV

  energy without entropy =      -58.90367903  energy(sigma->0) =      -58.90992203


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




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


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1804: real time      1.1795
     EDDAV:  cpu time      4.9847: real time      4.9807
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3858: real time      0.3854
    MIXING:  cpu time      0.0142: real time      0.0142
    --------------------------------------------
      LOOP:  cpu time      6.5786: real time      6.5733

 eigenvalue-minimisations  :  9440
 total energy-change (2. order) :-0.1781793E-02  (-0.4723323E-03)
 number of electron      79.9999988 magnetization      -0.0127978
 augmentation part       36.5603290 magnetization      -0.0535720

 Broyden mixing:
  rms(total) = 0.88658E-01    rms(broyden)= 0.88615E-01
  rms(prec ) = 0.16578E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9902
  4.8318  1.2722  1.3534  1.3534  0.7258  0.7258  1.1701  1.1701  0.8095  0.8095
  0.6573  0.6573  0.6901  0.1802  0.1802  0.1490  0.0974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.23682203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.57234788
  PAW double counting   =     10672.87954977   -11053.02528260
  entropy T*S    EENTRO =        -0.01232980
  eigenvalues    EBANDS =      -977.95917119
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91794682 eV

  energy without entropy =      -58.90561702  energy(sigma->0) =      -58.91178192


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




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


    POTLOK:  cpu time      0.0108: real time      0.0108
    SETDIJ:  cpu time      1.1794: real time      1.1785
     EDDAV:  cpu time      4.2237: real time      4.2203
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3851: real time      0.3848
    MIXING:  cpu time      0.0146: real time      0.0146
    --------------------------------------------
      LOOP:  cpu time      5.8161: real time      5.8116

 eigenvalue-minimisations  :  7632
 total energy-change (2. order) :-0.1073570E-02  (-0.1232966E-03)
 number of electron      79.9999988 magnetization      -0.0037275
 augmentation part       36.5606968 magnetization      -0.0423416

 Broyden mixing:
  rms(total) = 0.11057E+00    rms(broyden)= 0.11056E+00
  rms(prec ) = 0.21220E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0089
  4.8493  1.4591  1.3440  1.3440  0.7619  0.7619  1.1761  1.1761  0.7960  0.7905
  0.7905  0.7683  0.7683  0.4321  0.4321  0.1802  0.1802  0.1490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.23952432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.57225716
  PAW double counting   =     10672.82416638   -11052.97316917
  entropy T*S    EENTRO =        -0.01226143
  eigenvalues    EBANDS =      -977.95425017
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91902039 eV

  energy without entropy =      -58.90675896  energy(sigma->0) =      -58.91288968


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.0112: real time      0.0112
    SETDIJ:  cpu time      1.1807: real time      1.1798
     EDDAV:  cpu time      5.5196: real time      5.5152
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3847: real time      0.3844
    MIXING:  cpu time      0.0148: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time      7.1136: real time      7.1079

 eigenvalue-minimisations  : 10672
 total energy-change (2. order) :-0.2071257E-02  (-0.6348582E-03)
 number of electron      79.9999988 magnetization       0.0148695
 augmentation part       36.5616525 magnetization      -0.0001189

 Broyden mixing:
  rms(total) = 0.18248E+00    rms(broyden)= 0.18246E+00
  rms(prec ) = 0.36236E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0828
  4.8573  1.5628  1.7012  1.7012  1.3128  1.3128  0.7505  0.7505  1.1235  1.1235
  0.9699  0.6651  0.6651  0.6645  0.6645  0.1802  0.1802  0.1490  0.2387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.12223930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56644850
  PAW double counting   =     10674.00229391   -11054.08746790
  entropy T*S    EENTRO =        -0.01218698
  eigenvalues    EBANDS =      -978.13170103
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.92109165 eV

  energy without entropy =      -58.90890467  energy(sigma->0) =      -58.91499816


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.0143: real time      0.0142
    SETDIJ:  cpu time      1.1814: real time      1.1806
     EDDAV:  cpu time      5.1304: real time      5.1263
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3909: real time      0.3905
    MIXING:  cpu time      0.0152: real time      0.0152
    --------------------------------------------
      LOOP:  cpu time      6.7347: real time      6.7293

 eigenvalue-minimisations  :  9760
 total energy-change (2. order) :-0.9896431E-02  (-0.1422164E-02)
 number of electron      79.9999988 magnetization       0.0189645
 augmentation part       36.5628072 magnetization       0.0491706

 Broyden mixing:
  rms(total) = 0.35474E+00    rms(broyden)= 0.35470E+00
  rms(prec ) = 0.71084E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0503
  4.8559  1.5773  1.7762  1.7762  1.3092  1.3092  0.7500  0.7500  1.1242  1.1242
  0.9733  0.6528  0.6528  0.6515  0.6515  0.1802  0.1802  0.1490  0.3068  0.2561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.15561007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56723125
  PAW double counting   =     10674.26132523   -11054.28795382
  entropy T*S    EENTRO =        -0.01282891
  eigenvalues    EBANDS =      -978.16691293
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.93098808 eV

  energy without entropy =      -58.91815917  energy(sigma->0) =      -58.92457362


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.0123: real time      0.0123
    SETDIJ:  cpu time      1.1881: real time      1.1872
     EDDAV:  cpu time      4.3258: real time      4.3222
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3826: real time      0.3823
    MIXING:  cpu time      0.0156: real time      0.0156
    --------------------------------------------
      LOOP:  cpu time      5.9270: real time      5.9221

 eigenvalue-minimisations  :  7888
 total energy-change (2. order) :-0.3219433E-02  (-0.4342752E-03)
 number of electron      79.9999988 magnetization       0.0326400
 augmentation part       36.5629318 magnetization       0.0867452

 Broyden mixing:
  rms(total) = 0.43697E+00    rms(broyden)= 0.43696E+00
  rms(prec ) = 0.87491E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0872
  4.8370  2.1487  2.1487  1.6043  1.3438  1.3438  0.7481  0.7481  1.1109  1.1109
  1.0011  0.6859  0.6859  0.7419  0.7419  0.6484  0.1802  0.1802  0.1490  0.4287
  0.2435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.19189408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56839403
  PAW double counting   =     10674.21724880   -11054.23590881
  entropy T*S    EENTRO =        -0.01318792
  eigenvalues    EBANDS =      -978.14262068
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.93420751 eV

  energy without entropy =      -58.92101959  energy(sigma->0) =      -58.92761355


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.0108: real time      0.0109
    SETDIJ:  cpu time      1.1814: real time      1.1805
     EDDAV:  cpu time      4.8772: real time      4.8734
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3840: real time      0.3837
    MIXING:  cpu time      0.0171: real time      0.0171
    --------------------------------------------
      LOOP:  cpu time      6.4730: real time      6.4680

 eigenvalue-minimisations  :  9256
 total energy-change (2. order) :-0.7651522E-02  (-0.3869441E-03)
 number of electron      79.9999988 magnetization       0.0314670
 augmentation part       36.5629525 magnetization       0.1205130

 Broyden mixing:
  rms(total) = 0.53612E+00    rms(broyden)= 0.53611E+00
  rms(prec ) = 0.10720E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0588
  4.8357  2.1333  2.1333  1.6019  1.3576  1.3576  0.7471  0.7471  1.1065  1.1065
  1.0036  0.6843  0.6843  0.7501  0.7501  0.6471  0.1802  0.1802  0.1490  0.4470
  0.4470  0.2436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.24106856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56942502
  PAW double counting   =     10673.48683935   -11053.48926840
  entropy T*S    EENTRO =        -0.01372446
  eigenvalues    EBANDS =      -978.11782314
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.94185903 eV

  energy without entropy =      -58.92813457  energy(sigma->0) =      -58.93499680


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.0121: real time      0.0121
    SETDIJ:  cpu time      1.1789: real time      1.1781
     EDDAV:  cpu time      4.2654: real time      4.2619
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3814: real time      0.3811
    MIXING:  cpu time      0.0164: real time      0.0164
    --------------------------------------------
      LOOP:  cpu time      5.8567: real time      5.8521

 eigenvalue-minimisations  :  7760
 total energy-change (2. order) : 0.2289063E-02  (-0.6572660E-04)
 number of electron      79.9999988 magnetization       0.0176829
 augmentation part       36.5628779 magnetization       0.1139887

 Broyden mixing:
  rms(total) = 0.56121E+00    rms(broyden)= 0.56121E+00
  rms(prec ) = 0.11212E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0955
  4.8260  1.5832  2.0659  2.0659  1.2296  1.2296  1.3848  1.3848  0.7474  0.7474
  1.1452  1.1452  0.9294  0.9294  0.6854  0.6854  0.6745  0.6745  0.1802  0.1802
  0.1490  0.3110  0.2435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.23486313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56951317
  PAW double counting   =     10673.52984841   -11053.52443986
  entropy T*S    EENTRO =        -0.01375389
  eigenvalues    EBANDS =      -978.12963582
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.93956997 eV

  energy without entropy =      -58.92581608  energy(sigma->0) =      -58.93269302


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.0108: real time      0.0108
    SETDIJ:  cpu time      1.1791: real time      1.1782
     EDDAV:  cpu time      5.4178: real time      5.4135
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3813: real time      0.3811
    MIXING:  cpu time      0.0168: real time      0.0168
    --------------------------------------------
      LOOP:  cpu time      7.0084: real time      7.0029

 eigenvalue-minimisations  : 10456
 total energy-change (2. order) : 0.1899730E-01  (-0.7145513E-03)
 number of electron      79.9999988 magnetization       0.0002073
 augmentation part       36.5641600 magnetization       0.0712246

 Broyden mixing:
  rms(total) = 0.42384E+00    rms(broyden)= 0.42383E+00
  rms(prec ) = 0.84431E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1408
  4.8947  1.5506  1.8219  1.8219  2.0708  2.0708  1.4001  1.4001  0.7481  0.7481
  1.0901  1.0901  0.9507  0.9507  0.9105  0.6818  0.6818  0.6666  0.6666  0.1802
  0.1802  0.1490  0.4106  0.2436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.12457943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56676683
  PAW double counting   =     10674.21232884   -11054.17680175
  entropy T*S    EENTRO =        -0.01316161
  eigenvalues    EBANDS =      -978.24888671
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.92057267 eV

  energy without entropy =      -58.90741106  energy(sigma->0) =      -58.91399186


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.0106: real time      0.0106
    SETDIJ:  cpu time      1.1810: real time      1.1800
     EDDAV:  cpu time      5.1588: real time      5.1547
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3851: real time      0.3847
    MIXING:  cpu time      0.0172: real time      0.0172
    --------------------------------------------
      LOOP:  cpu time      6.7552: real time      6.7499

 eigenvalue-minimisations  :  9912
 total energy-change (2. order) : 0.1155365E-01  (-0.2536958E-02)
 number of electron      79.9999988 magnetization       0.0031896
 augmentation part       36.5655442 magnetization       0.0258318

 Broyden mixing:
  rms(total) = 0.16734E+00    rms(broyden)= 0.16721E+00
  rms(prec ) = 0.32667E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1633
  4.8718  2.5086  2.5086  1.5483  1.7468  1.7468  1.4053  1.4053  0.7481  0.7481
  1.1397  1.1397  0.9740  0.9740  0.6815  0.6815  0.8619  0.8619  0.6864  0.6864
  0.1802  0.1802  0.1490  0.4054  0.2436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2809.95978806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56387473
  PAW double counting   =     10676.23589282   -11056.13884355
  entropy T*S    EENTRO =        -0.01222024
  eigenvalues    EBANDS =      -978.46169587
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.90901902 eV

  energy without entropy =      -58.89679877  energy(sigma->0) =      -58.90290889


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.0107: real time      0.0107
    SETDIJ:  cpu time      1.1826: real time      1.1817
     EDDAV:  cpu time      4.2188: real time      4.2153
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.3862: real time      0.3859
    MIXING:  cpu time      0.0176: real time      0.0176
    --------------------------------------------
      LOOP:  cpu time      5.8185: real time      5.8138

 eigenvalue-minimisations  :  7632
 total energy-change (2. order) :-0.7008068E-02  (-0.5153828E-03)
 number of electron      79.9999988 magnetization       0.0051676
 augmentation part       36.5650851 magnetization       0.0164755

 Broyden mixing:
  rms(total) = 0.86801E-01    rms(broyden)= 0.86726E-01
  rms(prec ) = 0.16613E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1504
  4.8731  2.5729  2.5729  1.5478  1.7522  1.7522  1.4379  1.4379  0.7482  0.7482
  1.1693  1.1693  1.0168  1.0168  0.8358  0.8358  0.6832  0.6832  0.6735  0.6735
  0.1802  0.1802  0.1490  0.5391  0.4169  0.2436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.01605169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56461243
  PAW double counting   =     10676.79822116   -11056.69937029
  entropy T*S    EENTRO =        -0.01197786
  eigenvalues    EBANDS =      -978.41522199
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91602708 eV

  energy without entropy =      -58.90404922  energy(sigma->0) =      -58.91003815


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1860: real time      1.1851
     EDDAV:  cpu time      4.9715: real time      4.9675
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3813: real time      0.3809
    MIXING:  cpu time      0.0182: real time      0.0182
    --------------------------------------------
      LOOP:  cpu time      6.5705: real time      6.5652

 eigenvalue-minimisations  :  9408
 total energy-change (2. order) :-0.1746948E-02  (-0.5074563E-04)
 number of electron      79.9999988 magnetization       0.0048361
 augmentation part       36.5650876 magnetization       0.0156832

 Broyden mixing:
  rms(total) = 0.73821E-01    rms(broyden)= 0.73811E-01
  rms(prec ) = 0.14219E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1229
  4.8754  2.5483  2.5483  1.5469  1.7723  1.7723  1.4375  1.4375  0.7482  0.7482
  1.1741  1.1741  1.0355  1.0355  0.8447  0.8447  0.6829  0.6829  0.6931  0.6413
  0.6413  0.1802  0.1802  0.1490  0.4114  0.2436  0.2692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.05552022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56580809
  PAW double counting   =     10676.72030528   -11056.61801257
  entropy T*S    EENTRO =        -0.01192607
  eigenvalues    EBANDS =      -978.38218969
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91777403 eV

  energy without entropy =      -58.90584796  energy(sigma->0) =      -58.91181100


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.0107: real time      0.0107
    SETDIJ:  cpu time      1.1794: real time      1.1785
     EDDAV:  cpu time      4.0356: real time      4.0324
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3851: real time      0.3847
    MIXING:  cpu time      0.0185: real time      0.0185
    --------------------------------------------
      LOOP:  cpu time      5.6319: real time      5.6275

 eigenvalue-minimisations  :  7248
 total energy-change (2. order) :-0.7024974E-04  (-0.1748642E-04)
 number of electron      79.9999988 magnetization       0.0106914
 augmentation part       36.5650852 magnetization       0.0204722

 Broyden mixing:
  rms(total) = 0.60626E-01    rms(broyden)= 0.60622E-01
  rms(prec ) = 0.11491E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1661
  4.8631  2.8481  2.8481  1.5497  1.7238  1.7238  1.5330  1.5330  0.7482  0.7482
  1.1605  1.1605  1.1286  1.1286  0.9663  0.9663  0.8809  0.8809  0.6829  0.6829
  0.6759  0.6759  0.1802  0.1802  0.1490  0.4070  0.2436  0.3815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.04259837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56543476
  PAW double counting   =     10676.73946403   -11056.63602901
  entropy T*S    EENTRO =        -0.01190317
  eigenvalues    EBANDS =      -978.39597368
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91784428 eV

  energy without entropy =      -58.90594111  energy(sigma->0) =      -58.91189270


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1799: real time      1.1790
     EDDAV:  cpu time      5.2206: real time      5.2163
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3829: real time      0.3827
    MIXING:  cpu time      0.0190: real time      0.0190
    --------------------------------------------
      LOOP:  cpu time      6.8158: real time      6.8104

 eigenvalue-minimisations  :  9992
 total energy-change (2. order) :-0.9902019E-03  (-0.7428665E-04)
 number of electron      79.9999988 magnetization       0.0121345
 augmentation part       36.5647516 magnetization       0.0324403

 Broyden mixing:
  rms(total) = 0.97797E-01    rms(broyden)= 0.97794E-01
  rms(prec ) = 0.19244E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1820
  4.8665  2.6075  2.6075  1.5501  1.7169  1.7169  1.9326  1.9326  1.3474  1.3474
  0.7482  0.7482  1.1665  1.1665  1.0046  1.0046  0.9014  0.9014  0.6835  0.6835
  0.8057  0.6549  0.6549  0.1802  0.1802  0.1490  0.4121  0.2436  0.3629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.11880708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56778806
  PAW double counting   =     10676.72959428   -11056.61057652
  entropy T*S    EENTRO =        -0.01199959
  eigenvalues    EBANDS =      -978.33859481
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91883448 eV

  energy without entropy =      -58.90683490  energy(sigma->0) =      -58.91283469


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.0108: real time      0.0108
    SETDIJ:  cpu time      1.1798: real time      1.1788
     EDDAV:  cpu time      4.7159: real time      4.7122
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3835: real time      0.3831
    MIXING:  cpu time      0.0195: real time      0.0195
    --------------------------------------------
      LOOP:  cpu time      6.3121: real time      6.3071

 eigenvalue-minimisations  :  8824
 total energy-change (2. order) :-0.1020028E-03  (-0.2202502E-04)
 number of electron      79.9999988 magnetization       0.0119696
 augmentation part       36.5647262 magnetization       0.0386407

 Broyden mixing:
  rms(total) = 0.11026E+00    rms(broyden)= 0.11026E+00
  rms(prec ) = 0.21826E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2141
  4.9309  3.5554  2.3887  2.3887  1.5503  1.7191  1.7191  1.7835  1.4054  1.4054
  0.7482  0.7482  1.1026  1.1026  1.1482  1.1482  0.9414  0.8056  0.8056  0.6832
  0.6832  0.7515  0.6746  0.6746  0.1802  0.1802  0.1490  0.2436  0.4153  0.3913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13559259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56897468
  PAW double counting   =     10676.84893777   -11056.70838415
  entropy T*S    EENTRO =        -0.01207307
  eigenvalues    EBANDS =      -978.34456027
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91893649 eV

  energy without entropy =      -58.90686341  energy(sigma->0) =      -58.91289995


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1799: real time      1.1790
     EDDAV:  cpu time      4.8951: real time      4.8912
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3821: real time      0.3818
    MIXING:  cpu time      0.0201: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time      6.4907: real time      6.4855

 eigenvalue-minimisations  :  9240
 total energy-change (2. order) : 0.1986619E-03  (-0.9297999E-05)
 number of electron      79.9999988 magnetization       0.0123502
 augmentation part       36.5651134 magnetization       0.0404810

 Broyden mixing:
  rms(total) = 0.10847E+00    rms(broyden)= 0.10847E+00
  rms(prec ) = 0.21435E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1866
  4.9434  3.6367  2.3728  2.3728  1.5502  1.7202  1.7202  1.6914  1.4058  1.4058
  0.7482  0.7482  1.1304  1.1304  1.1518  1.1518  0.9325  0.8215  0.8215  0.6833
  0.6833  0.7674  0.6699  0.6699  0.3008  0.1802  0.1802  0.1490  0.4138  0.3864
  0.2436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.11954893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56874593
  PAW double counting   =     10677.02288666   -11056.86852475
  entropy T*S    EENTRO =        -0.01206931
  eigenvalues    EBANDS =      -978.37398859
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91873782 eV

  energy without entropy =      -58.90666852  energy(sigma->0) =      -58.91270317


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0110
    SETDIJ:  cpu time      1.1858: real time      1.1849
     EDDAV:  cpu time      4.0911: real time      4.0878
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3830: real time      0.3828
    MIXING:  cpu time      0.0208: real time      0.0207
    --------------------------------------------
      LOOP:  cpu time      5.6942: real time      5.6898

 eigenvalue-minimisations  :  7360
 total energy-change (2. order) :-0.5308379E-04  (-0.3318883E-05)
 number of electron      79.9999988 magnetization       0.0133060
 augmentation part       36.5651180 magnetization       0.0427823

 Broyden mixing:
  rms(total) = 0.11029E+00    rms(broyden)= 0.11029E+00
  rms(prec ) = 0.21764E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1938
  4.9547  4.1235  2.4220  2.4220  1.5505  1.7273  1.7273  1.8878  1.3964  1.3964
  0.7482  0.7482  1.1513  1.1513  1.1232  1.1232  1.0208  0.7878  0.7878  0.6852
  0.6852  0.6694  0.6694  0.6194  0.1802  0.1802  0.1490  0.5280  0.5280  0.2436
  0.4199  0.3931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.12172803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56890708
  PAW double counting   =     10677.02393663   -11056.86951425
  entropy T*S    EENTRO =        -0.01207737
  eigenvalues    EBANDS =      -978.37207614
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91879091 eV

  energy without entropy =      -58.90671354  energy(sigma->0) =      -58.91275222


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1791: real time      1.1782
     EDDAV:  cpu time      4.7655: real time      4.7617
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3813: real time      0.3811
    MIXING:  cpu time      0.0211: real time      0.0211
    --------------------------------------------
      LOOP:  cpu time      6.3603: real time      6.3554

 eigenvalue-minimisations  :  8984
 total energy-change (2. order) :-0.1589630E-03  (-0.4988710E-05)
 number of electron      79.9999988 magnetization       0.0129598
 augmentation part       36.5649859 magnetization       0.0450921

 Broyden mixing:
  rms(total) = 0.11440E+00    rms(broyden)= 0.11440E+00
  rms(prec ) = 0.22583E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2605
  4.9863  4.4606  2.9423  2.9423  1.5506  1.7339  1.7339  1.4863  1.4863  1.5832
  1.5832  0.7482  0.7482  1.1776  1.1776  1.2029  1.1193  1.1193  0.8450  0.8450
  0.6831  0.6831  0.8285  0.8285  0.6707  0.6707  0.1802  0.1802  0.1490  0.4131
  0.3832  0.2436  0.2111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.15433132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56968677
  PAW double counting   =     10676.94210891   -11056.78976382
  entropy T*S    EENTRO =        -0.01209624
  eigenvalues    EBANDS =      -978.33831533
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91894987 eV

  energy without entropy =      -58.90685363  energy(sigma->0) =      -58.91290175


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.0108: real time      0.0108
    SETDIJ:  cpu time      1.1796: real time      1.1786
     EDDAV:  cpu time      5.1276: real time      5.1236
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3822: real time      0.3819
    MIXING:  cpu time      0.0216: real time      0.0216
    --------------------------------------------
      LOOP:  cpu time      6.7245: real time      6.7191

 eigenvalue-minimisations  :  9824
 total energy-change (2. order) : 0.2990312E-03  (-0.2077147E-04)
 number of electron      79.9999988 magnetization       0.0129606
 augmentation part       36.5649126 magnetization       0.0454658

 Broyden mixing:
  rms(total) = 0.10208E+00    rms(broyden)= 0.10208E+00
  rms(prec ) = 0.20049E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2981
  5.1958  4.4637  3.4916  3.4916  1.5507  1.7365  1.7365  1.7902  1.7902  0.7482
  0.7482  1.4047  1.4047  1.3073  1.3073  1.1955  1.1175  1.1175  0.9501  0.8506
  0.8506  0.6832  0.6832  0.7152  0.7152  0.6610  0.6610  0.1802  0.1802  0.1490
  0.4127  0.3820  0.2436  0.2218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.17162360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.57018938
  PAW double counting   =     10676.92718832   -11056.77610497
  entropy T*S    EENTRO =        -0.01207462
  eigenvalues    EBANDS =      -978.31998651
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91865084 eV

  energy without entropy =      -58.90657622  energy(sigma->0) =      -58.91261353


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.0108: real time      0.0108
    SETDIJ:  cpu time      1.1780: real time      1.1771
     EDDAV:  cpu time      4.1953: real time      4.1920
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3815: real time      0.3811
    MIXING:  cpu time      0.0222: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time      5.7903: real time      5.7858

 eigenvalue-minimisations  :  7616
 total energy-change (2. order) :-0.5980016E-04  (-0.5353870E-05)
 number of electron      79.9999988 magnetization       0.0130323
 augmentation part       36.5648578 magnetization       0.0456376

 Broyden mixing:
  rms(total) = 0.98766E-01    rms(broyden)= 0.98766E-01
  rms(prec ) = 0.19310E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2586
  5.1357  4.3067  3.5396  3.5396  1.5507  1.7364  1.7364  1.8251  1.8251  0.7482
  0.7482  1.3897  1.3897  1.3038  1.3038  1.1857  1.1085  1.1085  0.9808  0.8483
  0.8483  0.6831  0.6831  0.7157  0.7157  0.6617  0.6617  0.1802  0.1802  0.1490
  0.4127  0.3820  0.2436  0.0044  0.2198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.17162133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.57018604
  PAW double counting   =     10676.92746279   -11056.77639109
  entropy T*S    EENTRO =        -0.01206568
  eigenvalues    EBANDS =      -978.32004252
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91871064 eV

  energy without entropy =      -58.90664496  energy(sigma->0) =      -58.91267780


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.0108: real time      0.0108
    SETDIJ:  cpu time      1.1785: real time      1.1775
     EDDAV:  cpu time      3.4531: real time      3.4504
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3840: real time      0.3836
    MIXING:  cpu time      0.0228: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time      5.0517: real time      5.0477

 eigenvalue-minimisations  :  5752
 total energy-change (2. order) : 0.1391513E-04  (-0.2476756E-05)
 number of electron      79.9999988 magnetization       0.0130396
 augmentation part       36.5647940 magnetization       0.0457573

 Broyden mixing:
  rms(total) = 0.95859E-01    rms(broyden)= 0.95858E-01
  rms(prec ) = 0.18660E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2288
  5.0648  4.3184  3.5062  3.5062  1.5506  1.7360  1.7360  1.8595  1.8595  1.4199
  1.4199  0.7482  0.7482  1.2763  1.2763  1.1824  1.1207  1.1207  0.9738  0.8451
  0.8451  0.6832  0.6832  0.7098  0.7098  0.6624  0.6624  0.1297  0.1802  0.1802
  0.1490  0.4127  0.3825  0.0932  0.2436  0.2412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.17865036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.57052129
  PAW double counting   =     10676.93668788   -11056.78694052
  entropy T*S    EENTRO =        -0.01206060
  eigenvalues    EBANDS =      -978.31201557
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91869673 eV

  energy without entropy =      -58.90663613  energy(sigma->0) =      -58.91266643


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0110
    SETDIJ:  cpu time      1.1788: real time      1.1779
     EDDAV:  cpu time      3.1415: real time      3.1390
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3849: real time      0.3846
    MIXING:  cpu time      0.0234: real time      0.0234
    --------------------------------------------
      LOOP:  cpu time      4.7422: real time      4.7384

 eigenvalue-minimisations  :  4984
 total energy-change (2. order) :-0.1443148E-04  (-0.7151480E-06)
 number of electron      79.9999988 magnetization       0.0139506
 augmentation part       36.5647838 magnetization       0.0466899

 Broyden mixing:
  rms(total) = 0.94773E-01    rms(broyden)= 0.94773E-01
  rms(prec ) = 0.18407E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2014
  5.0691  4.2833  3.5440  3.5440  1.5506  1.7358  1.7358  1.9067  1.9067  0.7482
  0.7482  1.3541  1.3541  1.2858  1.2858  1.1725  1.1181  1.1181  0.9315  0.8635
  0.8635  0.6831  0.6831  0.7350  0.7350  0.6705  0.6705  0.1104  0.1104  0.1802
  0.1802  0.1490  0.4128  0.3830  0.2436  0.1252  0.2603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.17883404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.57053236
  PAW double counting   =     10676.93566594   -11056.78590325
  entropy T*S    EENTRO =        -0.01205743
  eigenvalues    EBANDS =      -978.31187589
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91871116 eV

  energy without entropy =      -58.90665373  energy(sigma->0) =      -58.91268244


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.0111: real time      0.0111
    SETDIJ:  cpu time      1.1814: real time      1.1806
     EDDAV:  cpu time      4.7224: real time      4.7187
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3835: real time      0.3832
    MIXING:  cpu time      0.0240: real time      0.0239
    --------------------------------------------
      LOOP:  cpu time      6.3251: real time      6.3201

 eigenvalue-minimisations  :  8768
 total energy-change (2. order) :-0.1023118E-03  (-0.1919036E-05)
 number of electron      79.9999988 magnetization       0.0153286
 augmentation part       36.5646973 magnetization       0.0489567

 Broyden mixing:
  rms(total) = 0.98345E-01    rms(broyden)= 0.98345E-01
  rms(prec ) = 0.19103E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1759
  5.0638  3.8914  3.3775  3.3775  1.5506  1.7336  1.7336  1.9650  1.9650  1.2776
  1.2776  1.2907  1.2907  0.7482  0.7482  1.2110  1.0873  1.0873  0.9696  0.8807
  0.8807  0.6832  0.6832  0.7322  0.7322  0.6657  0.6657  0.3129  0.3129  0.1802
  0.1802  0.1490  0.4125  0.3805  0.2436  0.3896  0.3896  0.1646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.18720722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.57123447
  PAW double counting   =     10676.91385761   -11056.76245688
  entropy T*S    EENTRO =        -0.01207393
  eigenvalues    EBANDS =      -978.30592868
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91881347 eV

  energy without entropy =      -58.90673954  energy(sigma->0) =      -58.91277650


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.0112: real time      0.0112
    SETDIJ:  cpu time      1.1790: real time      1.1779
     EDDAV:  cpu time      5.1549: real time      5.1507
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3834: real time      0.3830
    MIXING:  cpu time      0.0245: real time      0.0245
    --------------------------------------------
      LOOP:  cpu time      6.7555: real time      6.7499

 eigenvalue-minimisations  :  9904
 total energy-change (2. order) : 0.2891217E-04  (-0.9388017E-05)
 number of electron      79.9999988 magnetization       0.0157068
 augmentation part       36.5647241 magnetization       0.0511693

 Broyden mixing:
  rms(total) = 0.10027E+00    rms(broyden)= 0.10027E+00
  rms(prec ) = 0.19422E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1601
  5.0403  3.7513  3.3527  3.3527  1.7323  1.7323  1.5506  1.9577  1.9577  1.3523
  1.3523  0.7482  0.7482  1.2066  1.2066  1.2857  1.0933  1.0933  0.8601  0.8601
  0.9294  0.6830  0.6830  0.7660  0.7660  0.6703  0.6703  0.4077  0.4077  0.4776
  0.4776  0.1802  0.1802  0.1490  0.2436  0.4133  0.3887  0.3559  0.1609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.16580148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.57098538
  PAW double counting   =     10677.10539901   -11056.95345539
  entropy T*S    EENTRO =        -0.01210655
  eigenvalues    EBANDS =      -978.32756669
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91878456 eV

  energy without entropy =      -58.90667801  energy(sigma->0) =      -58.91273128


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      0.0111: real time      0.0111
    SETDIJ:  cpu time      1.1782: real time      1.1773
     EDDAV:  cpu time      4.7726: real time      4.7687
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3817: real time      0.3814
    MIXING:  cpu time      0.0252: real time      0.0252
    --------------------------------------------
      LOOP:  cpu time      6.3712: real time      6.3663

 eigenvalue-minimisations  :  9024
 total energy-change (2. order) :-0.8713477E-05  (-0.4753090E-05)
 number of electron      79.9999988 magnetization       0.0139801
 augmentation part       36.5647898 magnetization       0.0499074

 Broyden mixing:
  rms(total) = 0.10141E+00    rms(broyden)= 0.10141E+00
  rms(prec ) = 0.19683E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1605
  4.9774  3.7591  3.2930  3.2930  1.5504  1.7329  1.7329  1.8248  1.8248  1.3692
  1.3692  0.7482  0.7482  1.2021  1.2021  0.6032  0.6032  1.2746  1.1366  1.1366
  0.6331  0.6331  0.9488  0.9488  0.9205  0.6829  0.6829  0.7443  0.7443  0.6604
  0.6604  0.1802  0.1802  0.5364  0.5364  0.1490  0.4121  0.2436  0.3776  0.1616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.15588810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.57046122
  PAW double counting   =     10677.06963334   -11056.91475225
  entropy T*S    EENTRO =        -0.01211644
  eigenvalues    EBANDS =      -978.33989219
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91879327 eV

  energy without entropy =      -58.90667683  energy(sigma->0) =      -58.91273505


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      0.0108: real time      0.0107
    SETDIJ:  cpu time      1.1777: real time      1.1768
     EDDAV:  cpu time      4.8421: real time      4.8382
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3844: real time      0.3843
    MIXING:  cpu time      0.0260: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time      6.4437: real time      6.4387

 eigenvalue-minimisations  :  9152
 total energy-change (2. order) : 0.1498041E-03  (-0.4398630E-05)
 number of electron      79.9999988 magnetization       0.0111563
 augmentation part       36.5648159 magnetization       0.0436484

 Broyden mixing:
  rms(total) = 0.96959E-01    rms(broyden)= 0.96959E-01
  rms(prec ) = 0.18868E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1688
  4.9475  3.8004  3.3271  3.3271  1.5500  1.7455  1.7455  1.6878  1.6878  0.9879
  0.9879  1.3084  1.3084  0.7482  0.7482  1.4082  1.4082  0.5542  0.5542  1.1911
  1.0771  1.0771  0.9710  0.9710  0.9306  0.7601  0.7601  0.6823  0.6823  0.7251
  0.7251  0.6798  0.6798  0.1802  0.1802  0.1490  0.4711  0.4118  0.2436  0.3770
  0.1616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.16100195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.57007668
  PAW double counting   =     10676.89143355   -11056.73222170
  entropy T*S    EENTRO =        -0.01206294
  eigenvalues    EBANDS =      -978.33862826
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91864347 eV

  energy without entropy =      -58.90658053  energy(sigma->0) =      -58.91261200


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      0.0111: real time      0.0111
    SETDIJ:  cpu time      1.1773: real time      1.1763
     EDDAV:  cpu time      4.7401: real time      4.7365
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3849: real time      0.3845
    MIXING:  cpu time      0.0266: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time      6.3427: real time      6.3376

 eigenvalue-minimisations  :  8936
 total energy-change (2. order) : 0.2491068E-03  (-0.7955509E-05)
 number of electron      79.9999988 magnetization       0.0110592
 augmentation part       36.5648665 magnetization       0.0376725

 Broyden mixing:
  rms(total) = 0.85749E-01    rms(broyden)= 0.85749E-01
  rms(prec ) = 0.16655E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1429
  4.9407  3.7914  3.3157  3.3157  1.5500  1.7445  1.7445  1.6699  1.6699  0.9677
  0.9677  1.3132  1.3132  1.4294  1.4294  0.7482  0.7482  0.5591  0.5591  1.1868
  1.0632  1.0632  0.9902  0.9902  0.9291  0.6824  0.6824  0.7589  0.7589  0.7259
  0.7259  0.6799  0.6799  0.1308  0.1802  0.1802  0.1490  0.4733  0.4119  0.2436
  0.3770  0.1616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.15047340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56945923
  PAW double counting   =     10676.90757922   -11056.74404483
  entropy T*S    EENTRO =        -0.01197833
  eigenvalues    EBANDS =      -978.35269742
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91839436 eV

  energy without entropy =      -58.90641603  energy(sigma->0) =      -58.91240519


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      0.0108: real time      0.0108
    SETDIJ:  cpu time      1.1778: real time      1.1768
     EDDAV:  cpu time      4.0192: real time      4.0161
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3811: real time      0.3809
    MIXING:  cpu time      0.0272: real time      0.0272
    --------------------------------------------
      LOOP:  cpu time      5.6187: real time      5.6144

 eigenvalue-minimisations  :  7184
 total energy-change (2. order) :-0.3695827E-04  (-0.1802208E-05)
 number of electron      79.9999988 magnetization       0.0095798
 augmentation part       36.5649383 magnetization       0.0345943

 Broyden mixing:
  rms(total) = 0.82117E-01    rms(broyden)= 0.82117E-01
  rms(prec ) = 0.15947E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1673
  5.0005  3.9094  3.3662  3.3662  1.7593  1.7593  1.5495  1.7878  1.7878  1.1843
  1.1843  1.2774  1.2774  1.3598  1.3598  0.7482  0.7482  1.2693  1.0296  1.0296
  1.0929  1.0929  0.5460  0.5460  0.3911  0.8984  0.8984  0.8696  0.6826  0.6826
  0.7858  0.7858  0.6710  0.6710  0.6380  0.1802  0.1802  0.1490  0.4860  0.4119
  0.2436  0.3771  0.1616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.14772349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56935909
  PAW double counting   =     10676.93659503   -11056.77256321
  entropy T*S    EENTRO =        -0.01195486
  eigenvalues    EBANDS =      -978.35590504
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91843132 eV

  energy without entropy =      -58.90647645  energy(sigma->0) =      -58.91245389


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      0.0112: real time      0.0112
    SETDIJ:  cpu time      1.1799: real time      1.1788
     EDDAV:  cpu time      4.4846: real time      4.4810
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3836: real time      0.3834
    MIXING:  cpu time      0.0279: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time      6.0897: real time      6.0848

 eigenvalue-minimisations  :  8248
 total energy-change (2. order) : 0.1618551E-03  (-0.4946334E-05)
 number of electron      79.9999988 magnetization       0.0085257
 augmentation part       36.5650170 magnetization       0.0304296

 Broyden mixing:
  rms(total) = 0.71678E-01    rms(broyden)= 0.71678E-01
  rms(prec ) = 0.13836E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1907
  5.1047  3.9152  3.4922  3.4922  1.7643  1.7643  1.5495  1.9680  1.9680  1.2640
  1.2640  1.2665  1.2665  1.3151  1.3151  0.8726  0.7482  0.7482  1.2879  1.0792
  1.0792  1.0838  1.0838  0.5443  0.5443  0.9625  0.9625  0.8948  0.6826  0.6826
  0.7766  0.7766  0.6754  0.6754  0.6667  0.6667  0.1802  0.1802  0.1490  0.2436
  0.4817  0.4119  0.3771  0.1616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13595523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56878717
  PAW double counting   =     10676.98438209   -11056.81701573
  entropy T*S    EENTRO =        -0.01191279
  eigenvalues    EBANDS =      -978.37031612
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91826946 eV

  energy without entropy =      -58.90635667  energy(sigma->0) =      -58.91231307


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1773: real time      1.1762
     EDDAV:  cpu time      3.9862: real time      3.9831
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3856: real time      0.3854
    MIXING:  cpu time      0.0283: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time      5.5908: real time      5.5863

 eigenvalue-minimisations  :  7104
 total energy-change (2. order) : 0.1363412E-04  (-0.3153509E-05)
 number of electron      79.9999988 magnetization       0.0082499
 augmentation part       36.5651220 magnetization       0.0277082

 Broyden mixing:
  rms(total) = 0.64787E-01    rms(broyden)= 0.64787E-01
  rms(prec ) = 0.12460E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4169
  5.7809  3.9660  3.9660  3.7778  3.7778  3.2936  2.3315  2.3315  1.6587  2.1555
  2.1555  1.0421  1.3748  1.3748  1.3206  1.3206  0.3323  0.2435  0.2435  1.3222
  1.0536  1.0536  0.0056  0.1077  0.2601  0.2601  0.8879  0.8879  1.0300  0.2472
  0.8919  0.8919  0.8073  0.8073  0.7843  0.7843  0.6590  0.6590  0.4342  0.3953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.12705290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56821542
  PAW double counting   =     10677.02119912   -11056.85207126
  entropy T*S    EENTRO =        -0.01188275
  eigenvalues    EBANDS =      -978.38042461
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91825583 eV

  energy without entropy =      -58.90637308  energy(sigma->0) =      -58.91231445


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




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0110
    SETDIJ:  cpu time      1.1778: real time      1.1769
     EDDAV:  cpu time      4.2267: real time      4.2234
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3839: real time      0.3835
    MIXING:  cpu time      0.0260: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time      5.8278: real time      5.8232

 eigenvalue-minimisations  :  7656
 total energy-change (2. order) :-0.4746808E-04  (-0.1404589E-05)
 number of electron      79.9999988 magnetization       0.0078546
 augmentation part       36.5651970 magnetization       0.0266313

 Broyden mixing:
  rms(total) = 0.62946E-01    rms(broyden)= 0.62946E-01
  rms(prec ) = 0.12106E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3995
  6.0749  4.0583  4.0583  3.8847  3.8847  3.2562  2.3273  2.3273  1.6737  2.2060
  2.2060  1.3688  1.3688  0.5980  1.2884  1.2884  1.2737  0.9376  0.9376  0.2206
  0.1838  0.1838  0.9120  0.9120  0.0237  0.3482  0.3482  1.0622  0.1287  0.9077
  0.9077  0.7691  0.7691  0.2952  0.2952  0.3885  0.7956  0.7956  0.7125  0.7125
  0.6904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.12197346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56798698
  PAW double counting   =     10677.02923178   -11056.85884487
  entropy T*S    EENTRO =        -0.01187256
  eigenvalues    EBANDS =      -978.38659233
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91830330 eV

  energy without entropy =      -58.90643074  energy(sigma->0) =      -58.91236702


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




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1761: real time      1.1751
     EDDAV:  cpu time      4.3422: real time      4.3389
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3829: real time      0.3825
    MIXING:  cpu time      0.0269: real time      0.0269
    --------------------------------------------
      LOOP:  cpu time      5.9416: real time      5.9368

 eigenvalue-minimisations  :  7936
 total energy-change (2. order) : 0.1259346E-03  (-0.3648063E-05)
 number of electron      79.9999988 magnetization       0.0083688
 augmentation part       36.5651963 magnetization       0.0256638

 Broyden mixing:
  rms(total) = 0.57951E-01    rms(broyden)= 0.57951E-01
  rms(prec ) = 0.10952E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4478
  6.0247  4.9076  4.9076  3.8296  3.8296  3.2601  2.5874  2.5874  1.2239  2.2104
  2.2104  0.7731  0.7731  1.4519  1.4519  1.2935  1.2935  0.3598  1.2758  1.0664
  1.0664  0.9403  0.9403  1.0621  0.0077  0.0098  0.9047  0.9047  0.7759  0.7759
  0.5382  0.5382  0.1418  0.2587  0.2587  0.2838  0.3901  0.7892  0.7892  0.7097
  0.7097  0.6929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.12253582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56798647
  PAW double counting   =     10676.99193208   -11056.82176901
  entropy T*S    EENTRO =        -0.01185810
  eigenvalues    EBANDS =      -978.38569413
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91817736 eV

  energy without entropy =      -58.90631926  energy(sigma->0) =      -58.91224831


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1790: real time      1.1782
     EDDAV:  cpu time      4.7965: real time      4.7926
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3840: real time      0.3837
    MIXING:  cpu time      0.0274: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time      6.4005: real time      6.3954

 eigenvalue-minimisations  :  9064
 total energy-change (2. order) : 0.6292155E-04  (-0.1224886E-04)
 number of electron      79.9999988 magnetization       0.0099684
 augmentation part       36.5651420 magnetization       0.0278188

 Broyden mixing:
  rms(total) = 0.59341E-01    rms(broyden)= 0.59341E-01
  rms(prec ) = 0.11105E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4768
  5.2674  5.2674  6.0556  3.7479  3.7479  2.7513  2.7513  3.2751  1.3649  1.3649
  2.1309  2.1309  1.5420  1.5420  1.4963  1.4963  0.5734  0.3343  1.1491  1.1491
  1.2744  0.9927  0.9927  1.0617  0.0235  0.0021  0.9176  0.9176  0.7570  0.7570
  0.1211  0.2151  0.2842  0.2842  0.4834  0.4834  0.7691  0.7691  0.7998  0.7998
  0.3858  0.6861  0.5875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.12597399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56818280
  PAW double counting   =     10676.93732577   -11056.76528466
  entropy T*S    EENTRO =        -0.01186641
  eigenvalues    EBANDS =      -978.38425911
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91811444 eV

  energy without entropy =      -58.90624803  energy(sigma->0) =      -58.91218123


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time      0.0120: real time      0.0120
    SETDIJ:  cpu time      1.1775: real time      1.1766
     EDDAV:  cpu time      5.3482: real time      5.3439
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3828: real time      0.3824
    MIXING:  cpu time      0.0284: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      6.9514: real time      6.9459

 eigenvalue-minimisations  : 10288
 total energy-change (2. order) :-0.1650746E-03  (-0.1713558E-04)
 number of electron      79.9999988 magnetization       0.0105037
 augmentation part       36.5650478 magnetization       0.0316459

 Broyden mixing:
  rms(total) = 0.69830E-01    rms(broyden)= 0.69829E-01
  rms(prec ) = 0.13379E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5445
  6.5101  6.5101  6.0423  3.8607  3.8607  2.8202  2.8202  3.0977  1.4073  2.1763
  2.1763  1.6974  1.6974  0.7310  0.7310  1.4486  1.4486  0.9982  0.9982  0.3488
  1.3191  1.1435  1.1435  0.0047  0.0228  0.9169  0.9169  0.1562  0.2433  0.2433
  0.8917  0.8917  1.0122  0.9260  0.9260  0.3806  0.4409  0.4409  0.7647  0.7647
  0.7953  0.7953  0.6970  0.7383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13749822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56883621
  PAW double counting   =     10676.87631550   -11056.70241156
  entropy T*S    EENTRO =        -0.01190593
  eigenvalues    EBANDS =      -978.37537667
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91827951 eV

  energy without entropy =      -58.90637358  energy(sigma->0) =      -58.91232655


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time      0.0121: real time      0.0121
    SETDIJ:  cpu time      1.1771: real time      1.1763
     EDDAV:  cpu time      5.1483: real time      5.1442
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.3868: real time      0.3864
    MIXING:  cpu time      0.0276: real time      0.0277
    --------------------------------------------
      LOOP:  cpu time      6.7544: real time      6.7491

 eigenvalue-minimisations  :  9904
 total energy-change (2. order) :-0.9727499E-05  (-0.1006602E-04)
 number of electron      79.9999988 magnetization       0.0093339
 augmentation part       36.5650669 magnetization       0.0318771

 Broyden mixing:
  rms(total) = 0.73935E-01    rms(broyden)= 0.73935E-01
  rms(prec ) = 0.14296E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7875
  9.8536  6.4233  6.4233  4.7610  3.9759  3.9759  2.4350  2.3364  2.3364  2.5650
  2.5650  2.1980  0.8173  1.5483  1.5483  0.4934  0.4934  1.5844  0.9317  0.9317
  0.8490  0.8490  1.0782  1.0782  1.0881  1.0881  0.0026  0.0026  0.1912  0.1912
  0.8794  0.8794  0.2085  0.3727  0.3923  0.8703  0.8703  0.8190  0.8190  0.7715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13685821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56885870
  PAW double counting   =     10676.88031898   -11056.70644081
  entropy T*S    EENTRO =        -0.01192704
  eigenvalues    EBANDS =      -978.37600202
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91828924 eV

  energy without entropy =      -58.90636220  energy(sigma->0) =      -58.91232572


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1810: real time      1.1801
     EDDAV:  cpu time      4.9361: real time      4.9322
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3824: real time      0.3822
    MIXING:  cpu time      0.0260: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time      6.5390: real time      6.5339

 eigenvalue-minimisations  :  9328
 total energy-change (2. order) : 0.8418057E-04  (-0.6804207E-05)
 number of electron      79.9999988 magnetization       0.0077514
 augmentation part       36.5651209 magnetization       0.0287462

 Broyden mixing:
  rms(total) = 0.71113E-01    rms(broyden)= 0.71112E-01
  rms(prec ) = 0.13797E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7595
  9.4861  6.2092  6.2092  4.6888  4.0051  4.0051  2.3601  2.4454  2.4454  2.5134
  2.5134  2.2152  0.8612  0.9120  0.9120  1.5560  1.5560  1.6139  0.2399  0.9703
  0.9703  0.8763  0.8763  1.0762  1.0762  1.0855  1.0855  0.8755  0.8755  0.0017
  0.0017  0.1203  0.1203  0.9003  0.9003  0.8123  0.8123  0.7857  0.3875  0.3875
  0.3942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.12939289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56848644
  PAW double counting   =     10676.87770994   -11056.70300811
  entropy T*S    EENTRO =        -0.01191222
  eigenvalues    EBANDS =      -978.38384938
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91820506 eV

  energy without entropy =      -58.90629284  energy(sigma->0) =      -58.91224895


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1785: real time      1.1775
     EDDAV:  cpu time      4.9687: real time      4.9648
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3833: real time      0.3831
    MIXING:  cpu time      0.0267: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time      6.5707: real time      6.5655

 eigenvalue-minimisations  :  9464
 total energy-change (2. order) : 0.8476292E-04  (-0.6243561E-05)
 number of electron      79.9999988 magnetization       0.0057353
 augmentation part       36.5651494 magnetization       0.0235240

 Broyden mixing:
  rms(total) = 0.65156E-01    rms(broyden)= 0.65156E-01
  rms(prec ) = 0.12653E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8693
 10.0468 10.0468  4.8372  3.4898  3.4898  3.9305  3.9305  2.4031  3.0856  3.0856
  2.8521  2.3590  2.3590  0.8395  0.8395  1.5628  1.5628  1.5283  0.3506  1.0090
  1.0090  0.0043  0.0023  0.1832  0.1832  0.1620  0.8234  0.8234  1.1339  1.1339
  1.0411  1.0411  0.8986  0.8986  0.4000  0.4000  0.5498  0.8391  0.8391  0.8786
  0.8786  0.7792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.12455278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56838681
  PAW double counting   =     10676.87737076   -11056.70176897
  entropy T*S    EENTRO =        -0.01188229
  eigenvalues    EBANDS =      -978.38943498
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91812030 eV

  energy without entropy =      -58.90623801  energy(sigma->0) =      -58.91217915


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1768: real time      1.1758
     EDDAV:  cpu time      4.7498: real time      4.7462
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3832: real time      0.3829
    MIXING:  cpu time      0.0271: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time      6.3504: real time      6.3455

 eigenvalue-minimisations  :  8960
 total energy-change (2. order) : 0.1762605E-03  (-0.1107770E-04)
 number of electron      79.9999988 magnetization       0.0039973
 augmentation part       36.5651461 magnetization       0.0174950

 Broyden mixing:
  rms(total) = 0.51350E-01    rms(broyden)= 0.51348E-01
  rms(prec ) = 0.98247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8335
 10.0232 10.0232  4.8196  2.4642  3.8866  3.8866  3.4943  3.4943  2.4005  2.4005
  1.3448  1.3448  2.3073  2.3073  2.8438  1.5575  1.5575  0.2368  0.6165  0.6165
  1.5190  0.0141  0.0141  0.0083  0.9990  0.9990  1.2066  1.2066  0.1698  0.8300
  0.8300  0.9982  0.9982  0.8594  0.8594  0.3745  0.4078  0.8700  0.8700  0.8852
  0.8852  0.7059  0.7059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.12131787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56846447
  PAW double counting   =     10676.85696922   -11056.68108285
  entropy T*S    EENTRO =        -0.01184669
  eigenvalues    EBANDS =      -978.39289148
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91794404 eV

  energy without entropy =      -58.90609735  energy(sigma->0) =      -58.91202069


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1772: real time      1.1764
     EDDAV:  cpu time      4.9797: real time      4.9757
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3821: real time      0.3817
    MIXING:  cpu time      0.0278: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time      6.5802: real time      6.5750

 eigenvalue-minimisations  :  9456
 total energy-change (2. order) : 0.6642586E-04  (-0.1076345E-04)
 number of electron      79.9999988 magnetization       0.0038113
 augmentation part       36.5652086 magnetization       0.0133473

 Broyden mixing:
  rms(total) = 0.39102E-01    rms(broyden)= 0.39100E-01
  rms(prec ) = 0.72755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9140
 11.2844 11.2844  4.9698  3.9538  3.9538  4.2596  4.2596  2.3856  2.8903  2.8903
  2.3100  2.3100  2.8153  0.8341  1.5968  1.5968  1.1700  1.1700  0.3564  0.3564
  1.4893  1.0437  1.0437  1.2042  1.2042  0.7863  0.7863  0.0075  0.0075  0.1508
  0.1508  0.1895  0.9777  0.9777  0.3458  0.4046  0.8848  0.8848  0.8827  0.8827
  0.9090  0.9090  0.7225  0.7225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.11318023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56827200
  PAW double counting   =     10676.86046877   -11056.68295706
  entropy T*S    EENTRO =        -0.01182426
  eigenvalues    EBANDS =      -978.40241799
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91787761 eV

  energy without entropy =      -58.90605335  energy(sigma->0) =      -58.91196548


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time      0.0108: real time      0.0108
    SETDIJ:  cpu time      1.1783: real time      1.1774
     EDDAV:  cpu time      4.2871: real time      4.2839
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.3832: real time      0.3827
    MIXING:  cpu time      0.0274: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time      5.8892: real time      5.8845

 eigenvalue-minimisations  :  7840
 total energy-change (2. order) :-0.3510485E-04  (-0.3108563E-05)
 number of electron      79.9999988 magnetization       0.0013739
 augmentation part       36.5652375 magnetization       0.0094899

 Broyden mixing:
  rms(total) = 0.34534E-01    rms(broyden)= 0.34534E-01
  rms(prec ) = 0.63735E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8551
  7.7316  7.7316  6.5742  6.5742  3.7760  3.7760  3.4508  2.6586  2.6586  1.3568
  2.3598  2.3598  1.4805  1.4805  1.6086  1.6086  0.6747  0.6747  1.5781  1.5781
  0.2074  0.2074  0.0108  0.0214  0.0214  1.2821  0.9142  0.9142  0.2072  0.6012
  0.6012  0.4095  1.0022  1.0022  0.9085  0.9085  1.0297  0.8145  0.7753  0.6716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.11434721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56831441
  PAW double counting   =     10676.84677182   -11056.66889279
  entropy T*S    EENTRO =        -0.01181978
  eigenvalues    EBANDS =      -978.40170033
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91791272 eV

  energy without entropy =      -58.90609294  energy(sigma->0) =      -58.91200283


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1779: real time      1.1771
     EDDAV:  cpu time      4.5596: real time      4.5559
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3830: real time      0.3827
    MIXING:  cpu time      0.0257: real time      0.0257
    --------------------------------------------
      LOOP:  cpu time      6.1596: real time      6.1548

 eigenvalue-minimisations  :  8504
 total energy-change (2. order) : 0.1748560E-04  (-0.9352962E-05)
 number of electron      79.9999988 magnetization       0.0015093
 augmentation part       36.5653579 magnetization       0.0049570

 Broyden mixing:
  rms(total) = 0.25403E-01    rms(broyden)= 0.25401E-01
  rms(prec ) = 0.45515E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7948
  7.1434  7.1434  6.5027  6.5027  3.6852  3.5846  3.5846  2.6522  2.6522  1.2417
  2.4214  2.4214  1.1088  1.1088  1.2365  1.2365  1.6319  1.6319  0.2697  0.2697
  1.5636  1.5636  0.0085  0.0053  0.1896  0.1896  0.2001  0.5746  0.5746  0.9311
  0.9311  1.2633  0.4078  0.9862  0.9862  1.0461  0.9323  0.9323  0.6769  0.8315
  0.7621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.09096991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56719265
  PAW double counting   =     10676.85493489   -11056.67454653
  entropy T*S    EENTRO =        -0.01180464
  eigenvalues    EBANDS =      -978.42646285
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91789523 eV

  energy without entropy =      -58.90609059  energy(sigma->0) =      -58.91199291


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




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1768: real time      1.1758
     EDDAV:  cpu time      4.6562: real time      4.6525
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3851: real time      0.3847
    MIXING:  cpu time      0.0266: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time      6.2582: real time      6.2531

 eigenvalue-minimisations  :  8720
 total energy-change (2. order) :-0.4807276E-04  (-0.3529298E-05)
 number of electron      79.9999988 magnetization       0.0013820
 augmentation part       36.5654394 magnetization       0.0039663

 Broyden mixing:
  rms(total) = 0.21241E-01    rms(broyden)= 0.21240E-01
  rms(prec ) = 0.37903E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8365
  8.2125  8.2125  6.5929  6.5929  3.6850  3.4922  3.4922  2.3935  2.3935  2.4124
  2.4124  1.9889  1.9889  1.2750  1.9424  1.5373  1.5373  0.8820  0.8820  1.5561
  0.4284  0.4284  0.2542  0.2542  0.9443  0.9443  0.0087  0.0084  0.1173  0.2163
  1.2641  0.4097  0.6070  0.6070  0.9886  0.9886  0.9452  0.9452  1.0236  0.6851
  0.8414  0.7391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.08902316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56695792
  PAW double counting   =     10676.88543463   -11056.70519282
  entropy T*S    EENTRO =        -0.01179819
  eigenvalues    EBANDS =      -978.42808285
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91794330 eV

  energy without entropy =      -58.90614512  energy(sigma->0) =      -58.91204421


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




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time      0.0108: real time      0.0108
    SETDIJ:  cpu time      1.1782: real time      1.1774
     EDDAV:  cpu time      3.6154: real time      3.6124
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3831: real time      0.3829
    MIXING:  cpu time      0.0272: real time      0.0272
    --------------------------------------------
      LOOP:  cpu time      5.2172: real time      5.2132

 eigenvalue-minimisations  :  6192
 total energy-change (2. order) : 0.1135470E-05  (-0.9371617E-06)
 number of electron      79.9999988 magnetization       0.0014803
 augmentation part       36.5654506 magnetization       0.0034915

 Broyden mixing:
  rms(total) = 0.20768E-01    rms(broyden)= 0.20767E-01
  rms(prec ) = 0.35899E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8245
  8.3090  8.3090  6.5868  6.5868  3.6790  3.4260  3.4260  2.3171  2.3171  2.3296
  2.3296  1.1672  2.2857  2.2857  2.1498  0.7295  0.7295  0.3468  1.5438  1.5438
  0.8918  0.8918  1.3617  1.3617  0.0680  0.0680  0.0306  0.0054  0.9370  0.9370
  0.1916  0.4090  0.4090  0.6155  0.6155  0.9939  0.9939  0.7666  0.7666  0.8596
  0.8596  1.0030  1.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.08843009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56695632
  PAW double counting   =     10676.89296471   -11056.71264460
  entropy T*S    EENTRO =        -0.01179600
  eigenvalues    EBANDS =      -978.42875366
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91794217 eV

  energy without entropy =      -58.90614617  energy(sigma->0) =      -58.91204417


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




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time      0.0108: real time      0.0108
    SETDIJ:  cpu time      1.1770: real time      1.1762
     EDDAV:  cpu time      4.4819: real time      4.4782
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3950: real time      0.3947
    MIXING:  cpu time      0.0279: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time      6.0952: real time      6.0904

 eigenvalue-minimisations  :  8176
 total energy-change (2. order) : 0.2316046E-04  (-0.2136029E-05)
 number of electron      79.9999988 magnetization       0.0016184
 augmentation part       36.5653709 magnetization       0.0037045

 Broyden mixing:
  rms(total) = 0.20298E-01    rms(broyden)= 0.20298E-01
  rms(prec ) = 0.33427E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8822
  8.7823  8.7823  7.3184  7.3184  4.0596  3.6746  3.6746  2.9520  2.9520  1.2505
  1.2505  1.4395  1.4395  1.9019  1.9019  1.9425  1.8249  1.8249  0.5294  0.5294
  0.2119  1.4892  1.4892  1.1164  1.1164  0.0148  0.0026  0.0708  0.8824  0.8824
  0.2352  0.5463  0.5463  0.3826  0.5877  0.5877  0.6120  0.9871  0.9871  0.8027
  0.8027  1.0569  1.0569  1.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.09979974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56771648
  PAW double counting   =     10676.90860047   -11056.72814821
  entropy T*S    EENTRO =        -0.01179638
  eigenvalues    EBANDS =      -978.41825279
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91791901 eV

  energy without entropy =      -58.90612262  energy(sigma->0) =      -58.91202082


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




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time      0.0111: real time      0.0111
    SETDIJ:  cpu time      1.1828: real time      1.1814
     EDDAV:  cpu time      4.1232: real time      4.1196
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3953: real time      0.3950
    MIXING:  cpu time      0.0275: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time      5.7424: real time      5.7371

 eigenvalue-minimisations  :  7200
 total energy-change (2. order) :-0.2649586E-04  (-0.1194704E-05)
 number of electron      79.9999988 magnetization       0.0016863
 augmentation part       36.5652811 magnetization       0.0047062

 Broyden mixing:
  rms(total) = 0.20288E-01    rms(broyden)= 0.20288E-01
  rms(prec ) = 0.34514E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9842
 16.4560  5.9551  5.9551  2.8925  3.9865  3.9865  2.9842  2.9842  3.2805  3.2805
  2.4138  2.4138  1.9015  1.9015  1.2798  1.2798  0.3939  0.3939  1.0700  1.0700
  0.0771  0.0771  0.0330  0.0028  0.4456  0.4456  0.2440  1.1486  1.1486  1.1809
  1.1809  0.4162  0.9153  0.9153  0.6332  0.6825  0.8366  1.0185  1.0185  1.0678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.11503552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56833953
  PAW double counting   =     10676.93251127   -11056.75330426
  entropy T*S    EENTRO =        -0.01179587
  eigenvalues    EBANDS =      -978.40242181
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91794550 eV

  energy without entropy =      -58.90614963  energy(sigma->0) =      -58.91204757


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




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time      0.0111: real time      0.0111
    SETDIJ:  cpu time      1.1796: real time      1.1788
     EDDAV:  cpu time      4.9401: real time      4.9360
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3829: real time      0.3826
    MIXING:  cpu time      0.0260: real time      0.0260
    --------------------------------------------
      LOOP:  cpu time      6.5424: real time      6.5371

 eigenvalue-minimisations  :  9352
 total energy-change (2. order) :-0.1664390E-04  (-0.2204040E-05)
 number of electron      79.9999988 magnetization       0.0016133
 augmentation part       36.5650858 magnetization       0.0054047

 Broyden mixing:
  rms(total) = 0.21490E-01    rms(broyden)= 0.21490E-01
  rms(prec ) = 0.37420E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0357
 16.5263  6.7604  6.7604  3.8478  4.2307  4.2307  3.4591  2.8374  2.8374  2.8869
  2.4077  2.4077  1.7309  1.7309  1.8207  1.8207  0.3778  0.3778  1.1119  1.1119
  0.0634  0.0061  0.0195  0.0423  0.4170  0.4170  0.2291  1.1263  1.1263  1.0934
  1.0934  1.1295  1.0878  1.0878  0.8852  0.8852  0.4184  0.6055  0.6951  0.8281
  0.9339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13722200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56955314
  PAW double counting   =     10677.01583735   -11056.83630128
  entropy T*S    EENTRO =        -0.01179594
  eigenvalues    EBANDS =      -978.38179458
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91796215 eV

  energy without entropy =      -58.90616621  energy(sigma->0) =      -58.91206418


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




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0110
    SETDIJ:  cpu time      1.1774: real time      1.1766
     EDDAV:  cpu time      4.4114: real time      4.4079
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.3864: real time      0.3859
    MIXING:  cpu time      0.0280: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      6.0166: real time      6.0119

 eigenvalue-minimisations  :  8136
 total energy-change (2. order) :-0.5836557E-05  (-0.1838710E-05)
 number of electron      79.9999988 magnetization       0.0023139
 augmentation part       36.5650906 magnetization       0.0061060

 Broyden mixing:
  rms(total) = 0.19422E-01    rms(broyden)= 0.19422E-01
  rms(prec ) = 0.33019E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0497
 17.2799  6.9081  6.9081  4.2078  4.2724  4.2724  2.9513  2.9513  3.1870  3.1870
  2.3273  2.3273  1.6810  1.6810  1.8575  1.8575  0.4735  0.3299  0.3299  1.1392
  1.1392  0.5639  0.5639  0.0247  0.0014  0.0287  1.1745  1.1745  0.1703  1.0725
  1.0725  1.1317  1.1016  1.1016  0.8824  0.8824  0.3543  0.9305  0.8377  0.6785
  0.6464  0.4254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13513041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56947759
  PAW double counting   =     10677.04562646   -11056.86672710
  entropy T*S    EENTRO =        -0.01179276
  eigenvalues    EBANDS =      -978.38318291
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91796798 eV

  energy without entropy =      -58.90617522  energy(sigma->0) =      -58.91207160


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




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time      0.0111: real time      0.0111
    SETDIJ:  cpu time      1.1926: real time      1.1914
     EDDAV:  cpu time      3.9685: real time      3.9646
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3852: real time      0.3849
    MIXING:  cpu time      0.0278: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time      5.5877: real time      5.5823

 eigenvalue-minimisations  :  6848
 total energy-change (2. order) :-0.1754517E-04  (-0.1263916E-05)
 number of electron      79.9999988 magnetization       0.0007071
 augmentation part       36.5650741 magnetization       0.0058635

 Broyden mixing:
  rms(total) = 0.24023E-01    rms(broyden)= 0.24023E-01
  rms(prec ) = 0.42546E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0941
 17.8226  7.4244  7.4244  3.6925  4.3669  4.3669  3.4923  3.0329  3.0329  2.8153
  2.8153  2.2442  2.2442  2.1009  2.1009  0.4212  0.4212  1.2035  1.2035  1.3887
  1.3887  1.4469  0.8402  0.8402  0.5402  0.5402  0.0920  0.0158  0.0034  0.0662
  0.1635  1.1321  1.1321  1.1208  1.1208  0.9212  0.9212  0.9304  0.8998  0.7146
  0.7146  0.4644  0.4215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13404254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56939623
  PAW double counting   =     10677.07617363   -11056.89773108
  entropy T*S    EENTRO =        -0.01179644
  eigenvalues    EBANDS =      -978.38374649
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91798553 eV

  energy without entropy =      -58.90618909  energy(sigma->0) =      -58.91208731


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




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time      0.0112: real time      0.0112
    SETDIJ:  cpu time      1.1860: real time      1.1848
     EDDAV:  cpu time      4.8921: real time      4.8881
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3841: real time      0.3838
    MIXING:  cpu time      0.0280: real time      0.0279
    --------------------------------------------
      LOOP:  cpu time      6.5040: real time      6.4984

 eigenvalue-minimisations  :  9184
 total energy-change (2. order) : 0.3037024E-05  (-0.1176173E-04)
 number of electron      79.9999988 magnetization      -0.0005607
 augmentation part       36.5651382 magnetization       0.0020961

 Broyden mixing:
  rms(total) = 0.14929E-01    rms(broyden)= 0.14927E-01
  rms(prec ) = 0.23267E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1065
 14.9289  8.9508  8.9508  4.2819  4.3846  4.3846  3.2788  3.2788  2.2851  2.2851
  2.7518  2.7518  2.5377  2.5377  2.1922  0.4747  0.4747  1.4716  1.4716  1.6554
  1.0689  1.0689  0.5448  0.5448  0.0795  0.0114  0.0138  0.0271  0.1582  1.3519
  1.3519  0.4272  0.4618  0.9028  0.9028  1.1519  1.1031  1.1031  0.9615  0.9615
  0.7217  0.7217  0.8801  0.8388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.12817920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56903646
  PAW double counting   =     10677.09771859   -11056.91964660
  entropy T*S    EENTRO =        -0.01178380
  eigenvalues    EBANDS =      -978.38888910
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91798249 eV

  energy without entropy =      -58.90619869  energy(sigma->0) =      -58.91209059


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




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time      0.0108: real time      0.0108
    SETDIJ:  cpu time      1.1802: real time      1.1793
     EDDAV:  cpu time      5.3332: real time      5.3291
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3830: real time      0.3826
    MIXING:  cpu time      0.0273: real time      0.0273
    --------------------------------------------
      LOOP:  cpu time      6.9370: real time      6.9317

 eigenvalue-minimisations  : 10264
 total energy-change (2. order) :-0.5391347E-04  (-0.1726123E-04)
 number of electron      79.9999988 magnetization      -0.0007121
 augmentation part       36.5651301 magnetization      -0.0009935

 Broyden mixing:
  rms(total) = 0.15656E-01    rms(broyden)= 0.15651E-01
  rms(prec ) = 0.25685E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1702
 19.9317  9.0743  6.7484  4.8082  2.8406  2.8406  3.0868  3.0868  3.1669  3.1669
  2.3378  2.3378  0.4860  2.0038  1.0802  1.0802  1.8195  0.2130  0.2130  1.2522
  1.2522  1.5129  1.5129  0.0946  0.0946  0.0051  0.0206  0.4456  0.4456  0.9150
  0.9150  0.4774  0.4774  1.2541  1.1378  1.1378  0.9532  0.9532  0.8642  0.7645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13016320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56900813
  PAW double counting   =     10677.09654944   -11056.91948271
  entropy T*S    EENTRO =        -0.01177472
  eigenvalues    EBANDS =      -978.38593450
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91803641 eV

  energy without entropy =      -58.90626169  energy(sigma->0) =      -58.91214905


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




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time      0.0108: real time      0.0108
    SETDIJ:  cpu time      1.1788: real time      1.1780
     EDDAV:  cpu time      4.8750: real time      4.8712
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.3829: real time      0.3826
    MIXING:  cpu time      0.0259: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time      6.4761: real time      6.4710

 eigenvalue-minimisations  :  9232
 total energy-change (2. order) :-0.6271643E-04  (-0.9600099E-05)
 number of electron      79.9999988 magnetization      -0.0008784
 augmentation part       36.5651247 magnetization      -0.0019103

 Broyden mixing:
  rms(total) = 0.22542E-01    rms(broyden)= 0.22540E-01
  rms(prec ) = 0.40571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1988
 18.7131 11.6636  7.4150  4.5235  3.1387  3.1387  2.8772  2.8772  3.1684  3.1684
  2.4511  2.4511  0.5369  1.9885  1.8652  1.0224  1.0224  1.3081  1.3081  0.1960
  0.1960  1.4523  1.4523  0.9337  0.9337  1.0824  1.0824  1.1936  1.1936  0.0155
  0.0017  0.0861  0.2651  0.4828  0.4828  0.3851  0.7357  0.7357  0.9190  0.9190
  0.7677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13156001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56907115
  PAW double counting   =     10677.09166955   -11056.91579758
  entropy T*S    EENTRO =        -0.01176855
  eigenvalues    EBANDS =      -978.38347486
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91809912 eV

  energy without entropy =      -58.90633058  energy(sigma->0) =      -58.91221485


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




--------------------------------------- Iteration      1(  72)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1783: real time      1.1775
     EDDAV:  cpu time      4.0776: real time      4.0744
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3864: real time      0.3860
    MIXING:  cpu time      0.0268: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time      5.6824: real time      5.6781

 eigenvalue-minimisations  :  7288
 total energy-change (2. order) :-0.3743964E-04  (-0.4898721E-05)
 number of electron      79.9999988 magnetization      -0.0008661
 augmentation part       36.5651160 magnetization      -0.0023492

 Broyden mixing:
  rms(total) = 0.28380E-01    rms(broyden)= 0.28379E-01
  rms(prec ) = 0.52038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2302
 21.5056 11.5855  7.3830  3.6859  3.6859  3.4026  3.4026  2.8354  2.8354  2.6260
  2.6260  2.2817  2.0003  0.5888  1.5818  1.5818  1.1432  1.1432  1.6103  1.2885
  1.2885  0.3678  0.2866  1.2510  1.2510  1.3107  1.0094  1.0094  0.1414  0.0060
  0.0174  0.0174  0.1961  0.3966  0.5945  0.5945  1.1462  0.6783  0.6783  0.9302
  0.9302  0.7755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13116442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56909068
  PAW double counting   =     10677.09299559   -11056.91728023
  entropy T*S    EENTRO =        -0.01176445
  eigenvalues    EBANDS =      -978.38377490
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91813656 eV

  energy without entropy =      -58.90637211  energy(sigma->0) =      -58.91225434


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




--------------------------------------- Iteration      1(  73)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1780: real time      1.1771
     EDDAV:  cpu time      3.4575: real time      3.4547
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3843: real time      0.3841
    MIXING:  cpu time      0.0282: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      5.0615: real time      5.0575

 eigenvalue-minimisations  :  5728
 total energy-change (2. order) :-0.2065891E-05  (-0.1592895E-05)
 number of electron      79.9999988 magnetization      -0.0008773
 augmentation part       36.5651099 magnetization      -0.0024514

 Broyden mixing:
  rms(total) = 0.30798E-01    rms(broyden)= 0.30797E-01
  rms(prec ) = 0.55993E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1897
 24.3772 10.6766  2.9280  2.7382  4.1660  3.5419  3.5419  3.2389  3.2389  2.7813
  2.7813  1.9227  1.9227  2.0719  1.9468  1.9468  0.4631  1.0977  1.0977  1.3123
  1.3123  1.6389  1.5066  0.2475  0.0779  0.0779  0.0046  0.0433  0.0433  1.1983
  1.1983  0.9641  0.9641  1.1366  0.3063  0.4912  0.4912  0.6837  0.6837  0.9163
  0.9163  0.6915  0.7724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13106096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56908461
  PAW double counting   =     10677.09616830   -11056.92032885
  entropy T*S    EENTRO =        -0.01176112
  eigenvalues    EBANDS =      -978.38400175
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91813863 eV

  energy without entropy =      -58.90637750  energy(sigma->0) =      -58.91225807


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




--------------------------------------- Iteration      1(  74)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0110
    SETDIJ:  cpu time      1.1835: real time      1.1823
     EDDAV:  cpu time      4.0000: real time      3.9968
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3844: real time      0.3843
    MIXING:  cpu time      0.0282: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time      5.6096: real time      5.6051

 eigenvalue-minimisations  :  7032
 total energy-change (2. order) :-0.2313610E-04  (-0.1976036E-05)
 number of electron      79.9999988 magnetization      -0.0012126
 augmentation part       36.5651122 magnetization      -0.0026021

 Broyden mixing:
  rms(total) = 0.31483E-01    rms(broyden)= 0.31483E-01
  rms(prec ) = 0.57100E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2252
 24.4784  9.9249  5.1294  4.1945  4.1945  4.1681  3.8150  3.2531  3.2531  2.1755
  2.1755  1.3744  1.3744  2.0491  2.0491  0.5871  1.9866  1.7457  1.5455  1.4935
  1.4935  1.2345  1.2345  0.9702  0.9702  0.1982  0.1982  1.1437  1.1437  0.0343
  0.0343  0.0029  0.1820  0.3106  0.3106  1.2174  0.7708  0.7708  0.9462  0.8691
  0.8691  0.6387  0.6387  0.7605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13013759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56905029
  PAW double counting   =     10677.10234861   -11056.92664788
  entropy T*S    EENTRO =        -0.01175602
  eigenvalues    EBANDS =      -978.38478033
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91816176 eV

  energy without entropy =      -58.90640574  energy(sigma->0) =      -58.91228375


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




--------------------------------------- Iteration      1(  75)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1819: real time      1.1809
     EDDAV:  cpu time      4.3102: real time      4.3069
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3828: real time      0.3826
    MIXING:  cpu time      0.0276: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time      5.9159: real time      5.9114

 eigenvalue-minimisations  :  7880
 total energy-change (2. order) :-0.4493962E-04  (-0.2385958E-05)
 number of electron      79.9999988 magnetization      -0.0009374
 augmentation part       36.5651065 magnetization      -0.0028048

 Broyden mixing:
  rms(total) = 0.34248E-01    rms(broyden)= 0.34248E-01
  rms(prec ) = 0.62789E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2245
 26.5643  5.7684  5.7684  3.7602  3.5768  3.5768  3.5267  2.9081  2.9081  2.4186
  2.4186  2.1655  1.4869  1.4869  0.3448  0.3851  0.3851  1.6820  1.6820  1.5251
  1.5251  1.0929  1.0929  1.1444  1.1444  0.0399  0.0399  0.0033  0.1052  0.4137
  0.4137  1.1497  1.1497  0.6236  0.6236  0.9596  0.8378  0.8378  0.8035  0.6410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13074005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56913858
  PAW double counting   =     10677.09978422   -11056.92443279
  entropy T*S    EENTRO =        -0.01175181
  eigenvalues    EBANDS =      -978.38396603
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91820670 eV

  energy without entropy =      -58.90645490  energy(sigma->0) =      -58.91233080


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




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0110
    SETDIJ:  cpu time      1.1765: real time      1.1755
     EDDAV:  cpu time      4.0401: real time      4.0370
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3854: real time      0.3852
    MIXING:  cpu time      0.0259: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time      5.6415: real time      5.6370

 eigenvalue-minimisations  :  7200
 total energy-change (2. order) : 0.9429081E-05  (-0.1269204E-05)
 number of electron      79.9999988 magnetization      -0.0007989
 augmentation part       36.5650851 magnetization      -0.0023967

 Broyden mixing:
  rms(total) = 0.35229E-01    rms(broyden)= 0.35228E-01
  rms(prec ) = 0.63800E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3992
 29.1650  7.4276  7.4276  5.2236  5.2236  3.4496  2.9810  2.9810  2.8607  2.8607
  1.8306  1.8306  2.1382  1.1311  1.1311  1.6500  1.6500  1.6363  1.4875  1.0975
  1.0975  1.2098  1.2098  0.3204  0.3204  0.3791  0.3791  0.0562  0.0562  0.0014
  0.0314  1.1319  1.1319  0.6435  0.6435  0.4646  0.9529  0.8442  0.8442  0.8076
  0.6590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13230898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56923276
  PAW double counting   =     10677.08604661   -11056.90998185
  entropy T*S    EENTRO =        -0.01174779
  eigenvalues    EBANDS =      -978.38319918
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91819727 eV

  energy without entropy =      -58.90644948  energy(sigma->0) =      -58.91232338


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




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0110
    SETDIJ:  cpu time      1.1766: real time      1.1759
     EDDAV:  cpu time      4.1449: real time      4.1418
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.3856: real time      0.3852
    MIXING:  cpu time      0.0267: real time      0.0267
    --------------------------------------------
      LOOP:  cpu time      5.7473: real time      5.7430

 eigenvalue-minimisations  :  7456
 total energy-change (2. order) :-0.3507463E-04  (-0.1400958E-05)
 number of electron      79.9999988 magnetization      -0.0007691
 augmentation part       36.5650864 magnetization      -0.0019727

 Broyden mixing:
  rms(total) = 0.36649E-01    rms(broyden)= 0.36649E-01
  rms(prec ) = 0.66829E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4843
 29.3668  9.9852  9.9852  5.0751  5.0751  3.5613  2.9857  2.9857  2.8496  2.8496
  1.9302  1.9302  2.1295  0.3678  1.1308  1.1308  1.7044  1.7044  0.4501  0.4501
  1.4247  1.4247  1.1753  1.1753  1.2803  1.2803  1.0111  1.0111  0.0053  0.0053
  0.0752  0.0752  0.3091  0.3091  0.6681  0.6681  0.5385  0.9836  0.7907  0.7907
  0.8455  0.8455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13355734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56933105
  PAW double counting   =     10677.07844438   -11056.90237364
  entropy T*S    EENTRO =        -0.01174337
  eigenvalues    EBANDS =      -978.38209459
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91823235 eV

  energy without entropy =      -58.90648898  energy(sigma->0) =      -58.91236067


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0110
    SETDIJ:  cpu time      1.1782: real time      1.1774
     EDDAV:  cpu time      3.2176: real time      3.2149
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3852: real time      0.3850
    MIXING:  cpu time      0.0275: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time      4.8220: real time      4.8183

 eigenvalue-minimisations  :  5168
 total energy-change (2. order) :-0.9948320E-05  (-0.8080730E-06)
 number of electron      79.9999988 magnetization      -0.0002937
 augmentation part       36.5650814 magnetization      -0.0013109

 Broyden mixing:
  rms(total) = 0.37790E-01    rms(broyden)= 0.37790E-01
  rms(prec ) = 0.68698E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3997
 29.4710  8.2360  8.2360  6.0912  6.0912  3.0712  3.0712  3.3073  2.8272  2.8272
  1.9816  1.9816  2.1031  0.3824  0.3824  1.7018  1.7018  1.0891  1.0891  0.2317
  1.1428  1.1428  1.3008  1.3008  1.3941  1.3941  1.1210  1.1210  0.0742  0.0742
  0.0100  0.0071  0.3188  0.3188  0.4735  0.4735  0.7262  0.7262  0.9735  0.7850
  0.7850  0.8429  0.8047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13404310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56936738
  PAW double counting   =     10677.07383445   -11056.89769838
  entropy T*S    EENTRO =        -0.01173988
  eigenvalues    EBANDS =      -978.38172391
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91824230 eV

  energy without entropy =      -58.90650241  energy(sigma->0) =      -58.91237236


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0110
    SETDIJ:  cpu time      1.1775: real time      1.1767
     EDDAV:  cpu time      3.7944: real time      3.7915
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3836: real time      0.3832
    MIXING:  cpu time      0.0282: real time      0.0282
    --------------------------------------------
      LOOP:  cpu time      5.3973: real time      5.3932

 eigenvalue-minimisations  :  6552
 total energy-change (2. order) : 0.6267151E-04  (-0.1358641E-05)
 number of electron      79.9999988 magnetization      -0.0002381
 augmentation part       36.5650716 magnetization      -0.0003673

 Broyden mixing:
  rms(total) = 0.35012E-01    rms(broyden)= 0.35011E-01
  rms(prec ) = 0.61202E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5682
 39.0573  6.3379  6.3379  6.8785  6.8785  3.4712  3.4712  3.5447  2.6925  2.6925
  1.8074  1.8074  0.5859  0.8759  0.8759  1.9276  1.6970  1.6970  1.2673  1.2673
  1.5136  1.5136  0.2942  0.9604  0.9604  0.0887  0.0887  0.0171  0.0013  0.2780
  0.2780  1.3334  1.3334  0.7268  0.7268  1.1060  1.1060  0.6380  0.6380  0.9659
  0.8186  0.8186  0.8121  0.8121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13433249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56935439
  PAW double counting   =     10677.07458626   -11056.89836659
  entropy T*S    EENTRO =        -0.01173732
  eigenvalues    EBANDS =      -978.38144504
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91817963 eV

  energy without entropy =      -58.90644231  energy(sigma->0) =      -58.91231097


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0110
    SETDIJ:  cpu time      1.1826: real time      1.1816
     EDDAV:  cpu time      3.9727: real time      3.9692
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.3874: real time      0.3871
    MIXING:  cpu time      0.0285: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time      5.5847: real time      5.5800

 eigenvalue-minimisations  :  6968
 total energy-change (2. order) : 0.2903728E-04  (-0.9582919E-06)
 number of electron      79.9999988 magnetization      -0.0002104
 augmentation part       36.5650725 magnetization       0.0000414

 Broyden mixing:
  rms(total) = 0.33337E-01    rms(broyden)= 0.33337E-01
  rms(prec ) = 0.56604E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9226
  9.8969  7.8071  5.7161  4.3331  4.3331  2.7233  2.7233  3.4991  3.4991  1.6149
  2.3784  2.3784  2.4712  1.4951  1.4951  1.7330  1.1873  1.1873  0.9861  0.9861
  1.5075  1.5075  0.0951  0.0951  0.0620  0.0076  0.0906  0.0906  0.8802  0.8802
  1.1878  1.1878  1.1812  0.6947  0.6947  0.7003  0.7003  0.8899  1.0033  1.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13343048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56927559
  PAW double counting   =     10677.08699608   -11056.91092569
  entropy T*S    EENTRO =        -0.01173778
  eigenvalues    EBANDS =      -978.38208947
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91815059 eV

  energy without entropy =      -58.90641281  energy(sigma->0) =      -58.91228170


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0110
    SETDIJ:  cpu time      1.1871: real time      1.1861
     EDDAV:  cpu time      3.0230: real time      3.0207
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3856: real time      0.3853
    MIXING:  cpu time      0.0259: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time      4.6352: real time      4.6315

 eigenvalue-minimisations  :  4664
 total energy-change (2. order) : 0.1170528E-04  (-0.5305580E-06)
 number of electron      79.9999988 magnetization      -0.0002240
 augmentation part       36.5650739 magnetization       0.0002005

 Broyden mixing:
  rms(total) = 0.31887E-01    rms(broyden)= 0.31887E-01
  rms(prec ) = 0.53256E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1044
 13.2251  9.1291  6.9952  6.0858  6.0858  3.4507  2.7352  2.7352  3.0151  2.0863
  2.0863  2.3603  2.3603  1.8271  1.8271  1.2024  1.2024  0.1833  0.1833  1.5944
  1.5944  0.9307  0.9307  0.0218  0.0110  0.1103  0.0804  0.2402  1.2052  1.2052
  1.2039  1.0015  1.0015  0.7742  0.7742  0.9397  0.9397  0.6844  0.6844  0.7892
  0.7892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13251602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56920554
  PAW double counting   =     10677.08993270   -11056.91390536
  entropy T*S    EENTRO =        -0.01173895
  eigenvalues    EBANDS =      -978.38287795
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91813888 eV

  energy without entropy =      -58.90639993  energy(sigma->0) =      -58.91226941


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1787: real time      1.1779
     EDDAV:  cpu time      2.5831: real time      2.5810
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3825: real time      0.3822
    MIXING:  cpu time      0.0266: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time      4.1843: real time      4.1811

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) :-0.1899221E-05  (-0.1924312E-06)
 number of electron      79.9999988 magnetization      -0.0002382
 augmentation part       36.5650792 magnetization       0.0002140

 Broyden mixing:
  rms(total) = 0.31127E-01    rms(broyden)= 0.31127E-01
  rms(prec ) = 0.51906E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0446
 12.7526 10.2910  6.0738  6.0738  5.6176  3.4836  2.7472  2.7472  3.0130  2.3905
  2.3905  1.8986  1.8986  1.8790  1.8790  0.3339  0.3339  1.5335  1.5335  1.0574
  1.0574  1.3552  1.3552  0.9251  0.9251  0.9525  0.9525  0.0644  0.0644  0.0041
  0.0795  0.3268  0.3268  1.1649  0.7507  0.7507  0.6645  0.6645  0.9446  0.9446
  0.8356  0.8356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13241184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56919772
  PAW double counting   =     10677.08875785   -11056.91273927
  entropy T*S    EENTRO =        -0.01173998
  eigenvalues    EBANDS =      -978.38296642
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91814078 eV

  energy without entropy =      -58.90640080  energy(sigma->0) =      -58.91227079


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.0111: real time      0.0111
    SETDIJ:  cpu time      1.1787: real time      1.1779
     EDDAV:  cpu time      2.5883: real time      2.5862
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3847: real time      0.3845
    MIXING:  cpu time      0.0277: real time      0.0276
    --------------------------------------------
      LOOP:  cpu time      4.1931: real time      4.1899

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.6439220E-05  (-0.8398216E-07)
 number of electron      79.9999988 magnetization       0.0000120
 augmentation part       36.5650765 magnetization       0.0004673

 Broyden mixing:
  rms(total) = 0.30944E-01    rms(broyden)= 0.30944E-01
  rms(prec ) = 0.51892E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0263
 11.8102 11.2386  5.8211  5.8211  4.4400  2.4261  3.9239  2.8108  2.8108  3.0758
  2.4722  2.4722  1.6617  1.6617  1.8992  1.7871  1.7871  1.7529  0.3527  0.9681
  0.9681  1.3545  1.3545  1.0437  1.0437  0.0915  0.0915  0.0619  0.0619  0.0138
  1.1639  1.0660  1.0660  0.3058  0.3058  0.7763  0.7763  0.9085  0.9085  0.7515
  0.7515  0.6371  0.6371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13328055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56924439
  PAW double counting   =     10677.08682072   -11056.91081084
  entropy T*S    EENTRO =        -0.01174044
  eigenvalues    EBANDS =      -978.38214166
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91814722 eV

  energy without entropy =      -58.90640678  energy(sigma->0) =      -58.91227700


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0110
    SETDIJ:  cpu time      1.1806: real time      1.1797
     EDDAV:  cpu time      4.3596: real time      4.3561
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3871: real time      0.3869
    MIXING:  cpu time      0.0283: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time      5.9690: real time      5.9644

 eigenvalue-minimisations  :  7968
 total energy-change (2. order) :-0.1167884E-05  (-0.7585467E-06)
 number of electron      79.9999988 magnetization      -0.0000794
 augmentation part       36.5650577 magnetization       0.0008664

 Broyden mixing:
  rms(total) = 0.30941E-01    rms(broyden)= 0.30941E-01
  rms(prec ) = 0.51972E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0644
 14.1301 10.0398  6.3048  6.3048  4.0916  4.0916  2.8789  2.8789  3.1412  2.3605
  2.3605  1.4063  1.4063  2.2531  2.2531  1.9346  1.8521  1.8521  0.9323  0.9323
  1.4881  1.3126  1.3126  0.9399  0.9399  0.1664  0.1664  0.0105  0.0407  0.0407
  0.0649  0.9886  0.9886  1.1587  1.0233  1.0233  0.6289  0.6289  0.9408  0.8896
  0.7247  0.7247  0.6126  0.6126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13621103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56937386
  PAW double counting   =     10677.07807942   -11056.90207841
  entropy T*S    EENTRO =        -0.01173998
  eigenvalues    EBANDS =      -978.37933341
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91814839 eV

  energy without entropy =      -58.90640841  energy(sigma->0) =      -58.91227840


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0110
    SETDIJ:  cpu time      1.1800: real time      1.1790
     EDDAV:  cpu time      3.6759: real time      3.6731
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3845: real time      0.3841
    MIXING:  cpu time      0.0280: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      5.2819: real time      5.2778

 eigenvalue-minimisations  :  6296
 total energy-change (2. order) : 0.5742260E-05  (-0.6831085E-06)
 number of electron      79.9999988 magnetization       0.0002315
 augmentation part       36.5650524 magnetization       0.0012030

 Broyden mixing:
  rms(total) = 0.31575E-01    rms(broyden)= 0.31575E-01
  rms(prec ) = 0.53392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9211
 11.7341  6.2197  6.2197  2.9082  4.2384  3.3136  3.3136  2.5775  2.5775  2.7537
  2.7537  2.7815  1.3593  1.3593  1.7079  1.7079  1.6553  1.6553  1.6158  1.3827
  1.3827  0.9060  0.9060  1.4205  0.1903  0.1903  0.1216  0.0621  0.0621  0.0211
  0.2162  1.0071  1.0071  0.7353  0.7353  0.9599  0.6685  0.7099  0.8531  0.8531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13605904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56936900
  PAW double counting   =     10677.07434727   -11056.89850283
  entropy T*S    EENTRO =        -0.01174069
  eigenvalues    EBANDS =      -978.37931750
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91814265 eV

  energy without entropy =      -58.90640196  energy(sigma->0) =      -58.91227230


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1787: real time      1.1778
     EDDAV:  cpu time      5.2511: real time      5.2468
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3893: real time      0.3889
    MIXING:  cpu time      0.0268: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time      6.8593: real time      6.8539

 eigenvalue-minimisations  : 10032
 total energy-change (2. order) : 0.1378578E-03  (-0.8650638E-05)
 number of electron      79.9999988 magnetization       0.0002157
 augmentation part       36.5650374 magnetization       0.0018117

 Broyden mixing:
  rms(total) = 0.29392E-01    rms(broyden)= 0.29392E-01
  rms(prec ) = 0.45160E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0862
 10.9374 10.9374  6.2229  6.2229  4.5486  3.3953  3.3953  2.8195  2.8195  2.9548
  2.6631  2.6631  1.3681  1.3681  1.7777  1.7777  0.9125  0.9125  1.7198  1.3955
  1.3955  0.2251  0.2251  0.0062  0.0641  0.0641  0.1112  0.3333  0.3333  1.5021
  1.3555  1.3555  0.7971  0.7971  1.0351  1.0351  0.6788  0.6788  0.8848  0.8848
  0.9584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13612919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56926627
  PAW double counting   =     10677.07796225   -11056.90219672
  entropy T*S    EENTRO =        -0.01174628
  eigenvalues    EBANDS =      -978.37892227
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91800479 eV

  energy without entropy =      -58.90625851  energy(sigma->0) =      -58.91213165


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.0114: real time      0.0113
    SETDIJ:  cpu time      1.1843: real time      1.1834
     EDDAV:  cpu time      4.2357: real time      4.2323
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3851: real time      0.3849
    MIXING:  cpu time      0.0271: real time      0.0270
    --------------------------------------------
      LOOP:  cpu time      5.8461: real time      5.8415

 eigenvalue-minimisations  :  7664
 total energy-change (2. order) :-0.1691013E-04  (-0.3045314E-05)
 number of electron      79.9999988 magnetization       0.0000925
 augmentation part       36.5650454 magnetization       0.0018330

 Broyden mixing:
  rms(total) = 0.26572E-01    rms(broyden)= 0.26572E-01
  rms(prec ) = 0.40584E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0351
 11.0341 11.0341  6.2222  6.2222  4.5951  3.2659  3.2659  2.5496  2.5496  2.8293
  2.4866  2.4866  1.1712  1.1712  2.1038  1.6799  1.6799  1.0310  1.0310  1.6099
  1.6099  1.3526  1.3526  1.3506  0.8724  0.8724  0.1399  0.1876  0.1876  0.0569
  0.0569  0.0153  0.3124  0.3124  1.0210  1.0210  0.7507  0.7507  0.6392  0.7873
  0.9023  0.9023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13612164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56926098
  PAW double counting   =     10677.08014608   -11056.90451407
  entropy T*S    EENTRO =        -0.01175078
  eigenvalues    EBANDS =      -978.37880342
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91802170 eV

  energy without entropy =      -58.90627092  energy(sigma->0) =      -58.91214631


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1860: real time      1.1850
     EDDAV:  cpu time      3.2314: real time      3.2290
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3849: real time      0.3846
    MIXING:  cpu time      0.0275: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time      4.8432: real time      4.8394

 eigenvalue-minimisations  :  5192
 total energy-change (2. order) :-0.5955398E-05  (-0.1238530E-05)
 number of electron      79.9999988 magnetization       0.0001715
 augmentation part       36.5650434 magnetization       0.0016828

 Broyden mixing:
  rms(total) = 0.24779E-01    rms(broyden)= 0.24779E-01
  rms(prec ) = 0.38013E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0172
 11.0078 11.0078  6.2212  6.2212  4.6412  3.2447  3.2447  2.5347  2.5347  2.7169
  2.7169  1.4459  1.4459  2.1139  2.1139  1.6346  1.6346  0.9897  0.9897  1.6432
  1.6432  1.0130  1.0130  1.3594  1.3594  0.1716  1.0621  1.0621  0.1474  0.1474
  0.0616  0.0616  0.0116  0.3190  0.3190  1.0796  1.0796  0.7891  0.7891  0.5905
  0.7978  0.7978  0.9632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13646950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56927561
  PAW double counting   =     10677.07576876   -11056.90000733
  entropy T*S    EENTRO =        -0.01175393
  eigenvalues    EBANDS =      -978.37860242
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91802766 eV

  energy without entropy =      -58.90627373  energy(sigma->0) =      -58.91215069


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1789: real time      1.1780
     EDDAV:  cpu time      3.0390: real time      3.0367
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3853: real time      0.3850
    MIXING:  cpu time      0.0285: real time      0.0284
    --------------------------------------------
      LOOP:  cpu time      4.6450: real time      4.6415

 eigenvalue-minimisations  :  4728
 total energy-change (2. order) :-0.1425446E-04  (-0.4657931E-06)
 number of electron      79.9999988 magnetization       0.0002499
 augmentation part       36.5650521 magnetization       0.0017275

 Broyden mixing:
  rms(total) = 0.23179E-01    rms(broyden)= 0.23179E-01
  rms(prec ) = 0.35764E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0545
 12.0055 12.0055  6.3626  6.3626  4.5803  3.0920  3.0920  2.5098  2.5098  2.9088
  2.9088  1.9022  1.9022  2.0336  2.0336  1.0005  1.0005  1.8460  1.4727  1.4727
  1.2363  1.2363  1.5388  1.5388  0.2152  1.0129  1.0129  1.2116  1.2116  0.1949
  0.1949  0.0600  0.0600  0.0204  0.3834  0.3834  0.3278  1.0505  0.9394  0.7345
  0.7345  0.6836  0.6836  0.7321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13572619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56924081
  PAW double counting   =     10677.07358028   -11056.89765558
  entropy T*S    EENTRO =        -0.01175560
  eigenvalues    EBANDS =      -978.37948679
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91804191 eV

  energy without entropy =      -58.90628631  energy(sigma->0) =      -58.91216411


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0111
    SETDIJ:  cpu time      1.1794: real time      1.1785
     EDDAV:  cpu time      2.6159: real time      2.6137
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3818: real time      0.3815
    MIXING:  cpu time      0.0278: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time      4.2184: real time      4.2151

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.4848800E-05  (-0.3558797E-06)
 number of electron      79.9999988 magnetization      -0.0000560
 augmentation part       36.5650591 magnetization       0.0014101

 Broyden mixing:
  rms(total) = 0.21309E-01    rms(broyden)= 0.21309E-01
  rms(prec ) = 0.31993E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9977
 14.6117  5.0076  6.2531  4.8113  4.8113  3.9020  3.0309  3.0309  2.5914  2.5914
  2.2025  2.2025  1.4870  1.4870  2.0281  2.0281  1.0621  1.0621  0.2377  1.5423
  1.4002  1.4002  0.4467  0.4467  0.0231  0.1258  0.1258  0.0443  0.0650  1.3169
  1.1911  1.1911  0.7877  0.7877  0.8191  0.8191  0.8516  0.8516  0.6173  0.6173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13461658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56914667
  PAW double counting   =     10677.07879608   -11056.90271672
  entropy T*S    EENTRO =        -0.01175621
  eigenvalues    EBANDS =      -978.38066115
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91804676 eV

  energy without entropy =      -58.90629055  energy(sigma->0) =      -58.91216865


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0110
    SETDIJ:  cpu time      1.1789: real time      1.1781
     EDDAV:  cpu time      4.2003: real time      4.1972
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3824: real time      0.3820
    MIXING:  cpu time      0.0261: real time      0.0261
    --------------------------------------------
      LOOP:  cpu time      5.8012: real time      5.7969

 eigenvalue-minimisations  :  7584
 total energy-change (2. order) :-0.1431357E-05  (-0.1077882E-05)
 number of electron      79.9999988 magnetization      -0.0002712
 augmentation part       36.5650635 magnetization       0.0006107

 Broyden mixing:
  rms(total) = 0.20019E-01    rms(broyden)= 0.20019E-01
  rms(prec ) = 0.29138E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0910
 14.6089  8.8035  4.9401  4.8208  4.8208  4.3028  4.3028  2.7189  2.7189  2.5803
  2.5803  2.4798  1.5793  1.5793  1.9286  1.8054  1.8054  0.4065  1.0429  1.0429
  1.5776  1.3600  1.3600  0.4464  0.4464  0.0398  0.0286  0.0651  0.0651  0.2235
  1.2388  1.1316  0.8271  0.8271  0.5769  0.5769  0.7290  0.7290  0.8535  0.8535
  0.9088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13474666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56911666
  PAW double counting   =     10677.06371120   -11056.88720570
  entropy T*S    EENTRO =        -0.01175614
  eigenvalues    EBANDS =      -978.38092870
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91804819 eV

  energy without entropy =      -58.90629205  energy(sigma->0) =      -58.91217012


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1797: real time      1.1788
     EDDAV:  cpu time      4.4754: real time      4.4717
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3840: real time      0.3838
    MIXING:  cpu time      0.0274: real time      0.0274
    --------------------------------------------
      LOOP:  cpu time      6.0800: real time      6.0752

 eigenvalue-minimisations  :  8264
 total energy-change (2. order) :-0.2688158E-04  (-0.1594622E-05)
 number of electron      79.9999988 magnetization      -0.0004058
 augmentation part       36.5650708 magnetization      -0.0001692

 Broyden mixing:
  rms(total) = 0.20289E-01    rms(broyden)= 0.20289E-01
  rms(prec ) = 0.31214E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1053
 13.3096 13.3096  3.1107  4.5423  4.5423  4.3737  4.3737  2.7256  2.7256  2.3766
  2.3766  2.4452  2.4452  0.7497  1.7140  1.7140  1.8631  1.8631  0.9918  0.9918
  1.5627  1.3588  1.3588  0.0729  0.4682  0.4682  0.0178  0.0704  0.0704  0.1323
  1.2567  0.7142  0.7142  0.9877  0.9877  1.0144  1.0144  0.8327  0.8327  0.6047
  0.6047  0.7358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13467066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56913487
  PAW double counting   =     10677.05614592   -11056.87961649
  entropy T*S    EENTRO =        -0.01175511
  eigenvalues    EBANDS =      -978.38107475
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91807507 eV

  energy without entropy =      -58.90631996  energy(sigma->0) =      -58.91219752


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0109
    SETDIJ:  cpu time      1.1775: real time      1.1766
     EDDAV:  cpu time      4.5701: real time      4.5665
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3821: real time      0.3818
    MIXING:  cpu time      0.0272: real time      0.0272
    --------------------------------------------
      LOOP:  cpu time      6.1705: real time      6.1656

 eigenvalue-minimisations  :  8520
 total energy-change (2. order) :-0.1428338E-04  (-0.1861649E-05)
 number of electron      79.9999988 magnetization      -0.0003873
 augmentation part       36.5650822 magnetization      -0.0005405

 Broyden mixing:
  rms(total) = 0.21612E-01    rms(broyden)= 0.21612E-01
  rms(prec ) = 0.34577E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1098
 12.2129 12.2129  6.5502  4.9170  3.6637  3.6637  3.6314  3.6314  2.6619  2.6619
  2.1628  2.1628  2.2123  2.2123  2.3724  2.3724  1.9790  1.1853  1.1853  1.6243
  0.3304  0.3304  0.0487  0.0487  0.0123  1.3601  1.3601  0.1894  0.1894  0.4227
  0.4227  1.0278  1.0278  0.7482  0.7482  0.6399  0.6399  1.0999  1.0999  1.0718
  0.8716  0.8716  0.8837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13298247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56907322
  PAW double counting   =     10677.06017314   -11056.88401845
  entropy T*S    EENTRO =        -0.01175405
  eigenvalues    EBANDS =      -978.38234190
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91808935 eV

  energy without entropy =      -58.90633530  energy(sigma->0) =      -58.91221233


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.0111: real time      0.0110
    SETDIJ:  cpu time      1.1778: real time      1.1769
     EDDAV:  cpu time      4.0726: real time      4.0694
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.3856: real time      0.3852
    MIXING:  cpu time      0.0278: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time      5.6773: real time      5.6728

 eigenvalue-minimisations  :  7288
 total energy-change (2. order) : 0.8391414E-05  (-0.1442603E-05)
 number of electron      79.9999988 magnetization      -0.0004238
 augmentation part       36.5650808 magnetization      -0.0006573

 Broyden mixing:
  rms(total) = 0.22118E-01    rms(broyden)= 0.22118E-01
  rms(prec ) = 0.34952E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1448
 12.0234 12.0234  8.4300  4.8463  4.2916  4.2916  3.7135  3.7135  2.0920  2.0920
  2.6205  2.6205  2.6474  2.2586  2.2586  1.9724  1.9724  1.2283  1.2283  1.6624
  0.3729  0.3729  0.0013  0.0554  0.0554  0.0643  0.5800  0.5800  1.2963  1.2963
  1.0232  1.0232  0.8304  0.8304  1.1136  1.1136  1.0316  0.9006  0.9006  0.4484
  0.4484  0.8326  0.6066  0.6066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13180675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56902728
  PAW double counting   =     10677.06793805   -11056.89225490
  entropy T*S    EENTRO =        -0.01175342
  eigenvalues    EBANDS =      -978.38299239
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91808096 eV

  energy without entropy =      -58.90632754  energy(sigma->0) =      -58.91220425


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.0110: real time      0.0110
    SETDIJ:  cpu time      1.1787: real time      1.1778
     EDDAV:  cpu time      3.0020: real time      2.9996
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.3830: real time      0.3827
    MIXING:  cpu time      0.0276: real time      0.0276
    --------------------------------------------
      LOOP:  cpu time      4.6049: real time      4.6013

 eigenvalue-minimisations  :  4640
 total energy-change (2. order) :-0.3962310E-05  (-0.5161689E-06)
 number of electron      79.9999988 magnetization      -0.0003218
 augmentation part       36.5650833 magnetization      -0.0006392

 Broyden mixing:
  rms(total) = 0.22390E-01    rms(broyden)= 0.22390E-01
  rms(prec ) = 0.35456E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9374
  6.7907  7.6521  6.9222  6.9222  3.5407  3.5407  3.3798  3.3798  1.7891  1.7891
  1.1963  1.1963  2.1626  2.1626  2.3466  2.3466  2.1662  2.1662  1.2254  1.2254
  1.3945  1.3945  0.0229  0.0021  0.0390  0.1319  0.1319  1.1161  1.1161  0.4994
  0.4994  1.1383  0.8410  0.8410  0.9959  0.9353  0.9353  0.7160  0.3908  0.4544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13176967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56902052
  PAW double counting   =     10677.06749189   -11056.89174287
  entropy T*S    EENTRO =        -0.01175303
  eigenvalues    EBANDS =      -978.38309293
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91808493 eV

  energy without entropy =      -58.90633190  energy(sigma->0) =      -58.91220841


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.0109: real time      0.0109
    SETDIJ:  cpu time      1.1789: real time      1.1779
     EDDAV:  cpu time      2.6625: real time      2.6604
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.8548: real time      3.8517

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.5244419E-06  (-0.4308052E-06)
 number of electron      79.9999988 magnetization      -0.0003218
 augmentation part       36.5650833 magnetization      -0.0006392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       444.19700903
  Ewald energy   TEWEN  =     -8292.43616750
  -Hartree energ DENC   =     -2810.13145545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       398.56898166
  PAW double counting   =     10677.07486301   -11056.89869025
  entropy T*S    EENTRO =        -0.01175241
  eigenvalues    EBANDS =      -978.38379316
  atomic energy  EATOM  =     11559.10291963
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -58.91808545 eV

  energy without entropy =      -58.90633304  energy(sigma->0) =      -58.91220924


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




 average (electrostatic) potential at core
  the test charge radii are     0.9500  0.7215
  (the norm of the test charge is              1.0000)
       1 -76.0358       2 -76.0369       3 -76.0348       4 -76.0345       5 -68.3038
       6 -68.3066       7 -68.3104       8 -68.3073
 
 
 
 E-fermi :   8.4500     XC(G=0): -12.4205     alpha+bet :-13.5185

 val. band max:        8.4354911481   @ k =  -0.2500   0.0000   0.2500
 cond. band min:       8.4563530996   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0208619515
 Fermi energy:         8.4500189869

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.5562      1.00000
      2     -47.5549      1.00000
      3     -47.5266      1.00000
      4     -47.5252      1.00000
      5     -47.3516      1.00000
      6     -47.3470      1.00000
      7     -43.5852      1.00000
      8     -43.5841      1.00000
      9     -43.5449      1.00000
     10     -43.5439      1.00000
     11     -43.5050      1.00000
     12     -43.4996      1.00000
     13     -12.1606      1.00000
     14     -11.1193      1.00000
     15     -11.0087      1.00000
     16     -10.9154      1.00000
     17       1.1908      1.00000
     18       1.1910      1.00000
     19       1.2108      1.00000
     20       3.5535      1.00000
     21       3.5536      1.00000
     22       3.5614      1.00000
     23       3.5722      1.00000
     24       3.5723      1.00000
     25       3.5847      1.00000
     26       3.9491      1.00000
     27       4.3543      1.00000
     28       4.3555      1.00000
     29       4.7069      1.00000
     30       4.7158      1.00000
     31       4.7159      1.00000
     32       4.9139      1.00000
     33       5.1011      1.00000
     34       5.1026      1.00000
     35       5.1974      1.00000
     36       5.3129      1.00000
     37       5.4612      1.00000
     38       5.5614      1.00000
     39       7.0815      1.00000
     40       8.0455      1.00000
     41       8.0460      1.00000
     42       8.4573      0.41788
     43       8.4575      0.41662
     44       8.6262      0.00000
     45       8.8245      0.00000
     46       9.1178      0.00000
     47       9.1965      0.00000
     48       9.3228      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.5539      1.00000
      2     -47.5526      1.00000
      3     -47.5291      1.00000
      4     -47.5276      1.00000
      5     -47.3511      1.00000
      6     -47.3475      1.00000
      7     -43.5829      1.00000
      8     -43.5816      1.00000
      9     -43.5478      1.00000
     10     -43.5466      1.00000
     11     -43.5044      1.00000
     12     -43.5002      1.00000
     13     -11.9686      1.00000
     14     -11.1907      1.00000
     15     -10.9574      1.00000
     16     -10.9233      1.00000
     17       1.0658      1.00000
     18       1.3466      1.00000
     19       1.3711      1.00000
     20       2.5075      1.00000
     21       2.6696      1.00000
     22       2.7366      1.00000
     23       2.8218      1.00000
     24       3.3108      1.00000
     25       3.5840      1.00000
     26       3.5915      1.00000
     27       4.1749      1.00000
     28       4.1887      1.00000
     29       4.4685      1.00000
     30       4.9641      1.00000
     31       4.9974      1.00000
     32       5.1396      1.00000
     33       5.1539      1.00000
     34       5.3192      1.00000
     35       5.5636      1.00000
     36       5.6258      1.00000
     37       5.9982      1.00000
     38       6.0570      1.00000
     39       7.6674      1.00000
     40       8.0927      1.00000
     41       8.2269      1.00000
     42       8.3836      0.96986
     43       8.5246      0.01740
     44       9.0264      0.00000
     45       9.0650      0.00000
     46       9.2964      0.00000
     47       9.2975      0.00000
     48       9.6368      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -47.5562      1.00000
      2     -47.5549      1.00000
      3     -47.5266      1.00000
      4     -47.5251      1.00000
      5     -47.3518      1.00000
      6     -47.3472      1.00000
      7     -43.5852      1.00000
      8     -43.5841      1.00000
      9     -43.5449      1.00000
     10     -43.5439      1.00000
     11     -43.5055      1.00000
     12     -43.4999      1.00000
     13     -11.9720      1.00000
     14     -11.1344      1.00000
     15     -11.0728      1.00000
     16     -10.8605      1.00000
     17       1.1042      1.00000
     18       1.3540      1.00000
     19       1.3542      1.00000
     20       2.5495      1.00000
     21       2.7358      1.00000
     22       2.7361      1.00000
     23       3.0241      1.00000
     24       3.0468      1.00000
     25       3.5642      1.00000
     26       3.5644      1.00000
     27       3.9892      1.00000
     28       4.1750      1.00000
     29       4.1754      1.00000
     30       4.9190      1.00000
     31       5.1123      1.00000
     32       5.1134      1.00000
     33       5.4677      1.00000
     34       5.5616      1.00000
     35       5.6438      1.00000
     36       5.6450      1.00000
     37       5.9651      1.00000
     38       6.2430      1.00000
     39       7.0245      1.00000
     40       8.1390      1.00000
     41       8.1393      1.00000
     42       8.5866      0.00006
     43       8.5866      0.00006
     44       8.8164      0.00000
     45       9.1293      0.00000
     46       9.2614      0.00000
     47       9.3623      0.00000
     48       9.8405      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -47.5538      1.00000
      2     -47.5527      1.00000
      3     -47.5290      1.00000
      4     -47.5277      1.00000
      5     -47.3511      1.00000
      6     -47.3475      1.00000
      7     -43.5828      1.00000
      8     -43.5816      1.00000
      9     -43.5479      1.00000
     10     -43.5465      1.00000
     11     -43.5044      1.00000
     12     -43.5002      1.00000
     13     -11.9686      1.00000
     14     -11.1907      1.00000
     15     -10.9574      1.00000
     16     -10.9233      1.00000
     17       1.0659      1.00000
     18       1.3465      1.00000
     19       1.3712      1.00000
     20       2.5077      1.00000
     21       2.6695      1.00000
     22       2.7367      1.00000
     23       2.8219      1.00000
     24       3.3109      1.00000
     25       3.5840      1.00000
     26       3.5916      1.00000
     27       4.1749      1.00000
     28       4.1888      1.00000
     29       4.4676      1.00000
     30       4.9640      1.00000
     31       4.9965      1.00000
     32       5.1402      1.00000
     33       5.1535      1.00000
     34       5.3188      1.00000
     35       5.5645      1.00000
     36       5.6257      1.00000
     37       5.9984      1.00000
     38       6.0574      1.00000
     39       7.6673      1.00000
     40       8.0926      1.00000
     41       8.2273      1.00000
     42       8.3832      0.97057
     43       8.5246      0.01740
     44       9.0263      0.00000
     45       9.0649      0.00000
     46       9.2962      0.00000
     47       9.2977      0.00000
     48       9.6369      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.5510      1.00000
      2     -47.5498      1.00000
      3     -47.5321      1.00000
      4     -47.5307      1.00000
      5     -47.3502      1.00000
      6     -47.3483      1.00000
      7     -43.5802      1.00000
      8     -43.5785      1.00000
      9     -43.5511      1.00000
     10     -43.5498      1.00000
     11     -43.5034      1.00000
     12     -43.5012      1.00000
     13     -11.5379      1.00000
     14     -11.5356      1.00000
     15     -10.9020      1.00000
     16     -10.8980      1.00000
     17       1.3641      1.00000
     18       1.3648      1.00000
     19       1.8357      1.00000
     20       1.8380      1.00000
     21       1.8758      1.00000
     22       1.8783      1.00000
     23       2.4106      1.00000
     24       2.4152      1.00000
     25       3.7475      1.00000
     26       3.7512      1.00000
     27       3.7558      1.00000
     28       3.7595      1.00000
     29       4.7357      1.00000
     30       4.7395      1.00000
     31       5.2396      1.00000
     32       5.2464      1.00000
     33       5.5347      1.00000
     34       5.5348      1.00000
     35       5.7028      1.00000
     36       5.7081      1.00000
     37       6.3920      1.00000
     38       6.3924      1.00000
     39       8.2198      1.00000
     40       8.2244      1.00000
     41       8.5057      0.05755
     42       8.5067      0.05445
     43       8.5625      0.00073
     44       8.5646      0.00060
     45       9.2040      0.00000
     46       9.2120      0.00000
     47       9.7202      0.00000
     48       9.7279      0.00000

 k-point     6 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -47.5561      1.00000
      2     -47.5548      1.00000
      3     -47.5266      1.00000
      4     -47.5251      1.00000
      5     -47.3520      1.00000
      6     -47.3474      1.00000
      7     -43.5852      1.00000
      8     -43.5841      1.00000
      9     -43.5450      1.00000
     10     -43.5439      1.00000
     11     -43.5060      1.00000
     12     -43.5003      1.00000
     13     -11.6286      1.00000
     14     -11.4155      1.00000
     15     -11.0250      1.00000
     16     -10.8038      1.00000
     17       1.2893      1.00000
     18       1.8266      1.00000
     19       1.8552      1.00000
     20       1.8554      1.00000
     21       1.8798      1.00000
     22       1.8801      1.00000
     23       1.9010      1.00000
     24       2.5699      1.00000
     25       3.6594      1.00000
     26       3.6599      1.00000
     27       3.7938      1.00000
     28       3.7939      1.00000
     29       4.0307      1.00000
     30       4.9241      1.00000
     31       5.4729      1.00000
     32       5.5521      1.00000
     33       5.5534      1.00000
     34       5.5620      1.00000
     35       5.9451      1.00000
     36       5.9463      1.00000
     37       6.2138      1.00000
     38       6.7631      1.00000
     39       6.9658      1.00000
     40       8.2386      1.00000
     41       8.2389      1.00000
     42       8.7163      0.00000
     43       8.7164      0.00000
     44       8.8082      0.00000
     45       9.1326      0.00000
     46       9.3649      0.00000
     47       9.4030      0.00000
     48      10.2241      0.00000

 k-point     7 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -47.5509      1.00000
      2     -47.5499      1.00000
      3     -47.5320      1.00000
      4     -47.5308      1.00000
      5     -47.3502      1.00000
      6     -47.3483      1.00000
      7     -43.5800      1.00000
      8     -43.5787      1.00000
      9     -43.5513      1.00000
     10     -43.5496      1.00000
     11     -43.5034      1.00000
     12     -43.5012      1.00000
     13     -11.5376      1.00000
     14     -11.5360      1.00000
     15     -10.9018      1.00000
     16     -10.8982      1.00000
     17       1.3640      1.00000
     18       1.3652      1.00000
     19       1.8361      1.00000
     20       1.8374      1.00000
     21       1.8766      1.00000
     22       1.8778      1.00000
     23       2.4108      1.00000
     24       2.4152      1.00000
     25       3.7484      1.00000
     26       3.7505      1.00000
     27       3.7561      1.00000
     28       3.7591      1.00000
     29       4.7337      1.00000
     30       4.7394      1.00000
     31       5.2415      1.00000
     32       5.2438      1.00000
     33       5.5345      1.00000
     34       5.5349      1.00000
     35       5.7047      1.00000
     36       5.7081      1.00000
     37       6.3905      1.00000
     38       6.3944      1.00000
     39       8.2211      1.00000
     40       8.2233      1.00000
     41       8.5037      0.06454
     42       8.5084      0.04948
     43       8.5629      0.00070
     44       8.5642      0.00062
     45       9.2033      0.00000
     46       9.2125      0.00000
     47       9.7207      0.00000
     48       9.7277      0.00000

 k-point     8 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -47.5539      1.00000
      2     -47.5526      1.00000
      3     -47.5291      1.00000
      4     -47.5276      1.00000
      5     -47.3513      1.00000
      6     -47.3477      1.00000
      7     -43.5829      1.00000
      8     -43.5816      1.00000
      9     -43.5478      1.00000
     10     -43.5466      1.00000
     11     -43.5048      1.00000
     12     -43.5006      1.00000
     13     -11.7955      1.00000
     14     -11.1267      1.00000
     15     -11.0561      1.00000
     16     -10.8836      1.00000
     17       1.0783      1.00000
     18       1.1123      1.00000
     19       1.5015      1.00000
     20       1.7868      1.00000
     21       2.3945      1.00000
     22       2.5714      1.00000
     23       2.6759      1.00000
     24       2.7545      1.00000
     25       2.8222      1.00000
     26       3.1873      1.00000
     27       3.5858      1.00000
     28       3.6829      1.00000
     29       4.8861      1.00000
     30       5.1503      1.00000
     31       5.3090      1.00000
     32       5.3865      1.00000
     33       5.5192      1.00000
     34       5.6048      1.00000
     35       5.6221      1.00000
     36       5.6893      1.00000
     37       6.7324      1.00000
     38       6.8445      1.00000
     39       7.6404      1.00000
     40       8.1975      1.00000
     41       8.3282      0.99971
     42       8.5142      0.03482
     43       8.6218      0.00000
     44       9.0339      0.00000
     45       9.0884      0.00000
     46       9.4631      0.00000
     47       9.9950      0.00000
     48      10.0991      0.00000

 k-point     9 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5538      1.00000
      2     -47.5527      1.00000
      3     -47.5290      1.00000
      4     -47.5277      1.00000
      5     -47.3513      1.00000
      6     -47.3477      1.00000
      7     -43.5829      1.00000
      8     -43.5816      1.00000
      9     -43.5478      1.00000
     10     -43.5466      1.00000
     11     -43.5048      1.00000
     12     -43.5006      1.00000
     13     -11.7955      1.00000
     14     -11.1267      1.00000
     15     -11.0560      1.00000
     16     -10.8836      1.00000
     17       1.0784      1.00000
     18       1.1123      1.00000
     19       1.5013      1.00000
     20       1.7869      1.00000
     21       2.3946      1.00000
     22       2.5715      1.00000
     23       2.6761      1.00000
     24       2.7544      1.00000
     25       2.8220      1.00000
     26       3.1873      1.00000
     27       3.5859      1.00000
     28       3.6827      1.00000
     29       4.8860      1.00000
     30       5.1494      1.00000
     31       5.3098      1.00000
     32       5.3863      1.00000
     33       5.5182      1.00000
     34       5.6059      1.00000
     35       5.6221      1.00000
     36       5.6892      1.00000
     37       6.7325      1.00000
     38       6.8448      1.00000
     39       7.6404      1.00000
     40       8.1975      1.00000
     41       8.3284      0.99971
     42       8.5141      0.03505
     43       8.6218      0.00000
     44       9.0339      0.00000
     45       9.0883      0.00000
     46       9.4630      0.00000
     47       9.9951      0.00000
     48      10.0992      0.00000

 k-point    10 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -47.5577      1.00000
      2     -47.5496      1.00000
      3     -47.5314      1.00000
      4     -47.5249      1.00000
      5     -47.3507      1.00000
      6     -47.3478      1.00000
      7     -43.5872      1.00000
      8     -43.5785      1.00000
      9     -43.5513      1.00000
     10     -43.5426      1.00000
     11     -43.5040      1.00000
     12     -43.5007      1.00000
     13     -11.7921      1.00000
     14     -11.1654      1.00000
     15     -10.9750      1.00000
     16     -10.9295      1.00000
     17       0.9625      1.00000
     18       1.1906      1.00000
     19       1.5212      1.00000
     20       1.6560      1.00000
     21       2.5508      1.00000
     22       2.5868      1.00000
     23       2.6582      1.00000
     24       2.6787      1.00000
     25       3.0058      1.00000
     26       3.1371      1.00000
     27       3.6651      1.00000
     28       3.7206      1.00000
     29       4.8497      1.00000
     30       4.9160      1.00000
     31       5.1794      1.00000
     32       5.3787      1.00000
     33       5.4071      1.00000
     34       5.7085      1.00000
     35       5.7156      1.00000
     36       5.8435      1.00000
     37       6.6214      1.00000
     38       6.8044      1.00000
     39       7.9726      1.00000
     40       8.2065      1.00000
     41       8.3109      0.99996
     42       8.4352      0.66222
     43       8.5051      0.05947
     44       8.9758      0.00000
     45       9.3425      0.00000
     46       9.4373      0.00000
     47       9.9349      0.00000
     48       9.9740      0.00000

 k-point    11 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -47.5539      1.00000
      2     -47.5526      1.00000
      3     -47.5291      1.00000
      4     -47.5276      1.00000
      5     -47.3513      1.00000
      6     -47.3477      1.00000
      7     -43.5829      1.00000
      8     -43.5816      1.00000
      9     -43.5478      1.00000
     10     -43.5466      1.00000
     11     -43.5048      1.00000
     12     -43.5006      1.00000
     13     -11.7955      1.00000
     14     -11.1267      1.00000
     15     -11.0561      1.00000
     16     -10.8836      1.00000
     17       1.0783      1.00000
     18       1.1123      1.00000
     19       1.5015      1.00000
     20       1.7868      1.00000
     21       2.3945      1.00000
     22       2.5714      1.00000
     23       2.6759      1.00000
     24       2.7545      1.00000
     25       2.8222      1.00000
     26       3.1873      1.00000
     27       3.5858      1.00000
     28       3.6829      1.00000
     29       4.8861      1.00000
     30       5.1503      1.00000
     31       5.3090      1.00000
     32       5.3865      1.00000
     33       5.5192      1.00000
     34       5.6048      1.00000
     35       5.6221      1.00000
     36       5.6893      1.00000
     37       6.7324      1.00000
     38       6.8445      1.00000
     39       7.6404      1.00000
     40       8.1975      1.00000
     41       8.3282      0.99971
     42       8.5142      0.03482
     43       8.6218      0.00000
     44       9.0339      0.00000
     45       9.0884      0.00000
     46       9.4631      0.00000
     47       9.9950      0.00000
     48      10.0991      0.00000

 k-point    12 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -47.5569      1.00000
      2     -47.5503      1.00000
      3     -47.5323      1.00000
      4     -47.5241      1.00000
      5     -47.3507      1.00000
      6     -47.3478      1.00000
      7     -43.5863      1.00000
      8     -43.5799      1.00000
      9     -43.5500      1.00000
     10     -43.5435      1.00000
     11     -43.5040      1.00000
     12     -43.5007      1.00000
     13     -11.7921      1.00000
     14     -11.1654      1.00000
     15     -10.9750      1.00000
     16     -10.9295      1.00000
     17       0.9623      1.00000
     18       1.1907      1.00000
     19       1.5211      1.00000
     20       1.6561      1.00000
     21       2.5508      1.00000
     22       2.5868      1.00000
     23       2.6582      1.00000
     24       2.6789      1.00000
     25       3.0058      1.00000
     26       3.1370      1.00000
     27       3.6651      1.00000
     28       3.7204      1.00000
     29       4.8494      1.00000
     30       4.9152      1.00000
     31       5.1803      1.00000
     32       5.3790      1.00000
     33       5.4076      1.00000
     34       5.7088      1.00000
     35       5.7150      1.00000
     36       5.8432      1.00000
     37       6.6214      1.00000
     38       6.8044      1.00000
     39       7.9726      1.00000
     40       8.2069      1.00000
     41       8.3103      0.99996
     42       8.4355      0.65943
     43       8.5051      0.05954
     44       8.9760      0.00000
     45       9.3424      0.00000
     46       9.4373      0.00000
     47       9.9349      0.00000
     48       9.9740      0.00000

 k-point    13 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5538      1.00000
      2     -47.5527      1.00000
      3     -47.5290      1.00000
      4     -47.5277      1.00000
      5     -47.3513      1.00000
      6     -47.3477      1.00000
      7     -43.5829      1.00000
      8     -43.5816      1.00000
      9     -43.5478      1.00000
     10     -43.5466      1.00000
     11     -43.5048      1.00000
     12     -43.5006      1.00000
     13     -11.7955      1.00000
     14     -11.1267      1.00000
     15     -11.0560      1.00000
     16     -10.8836      1.00000
     17       1.0784      1.00000
     18       1.1123      1.00000
     19       1.5013      1.00000
     20       1.7869      1.00000
     21       2.3946      1.00000
     22       2.5715      1.00000
     23       2.6761      1.00000
     24       2.7544      1.00000
     25       2.8220      1.00000
     26       3.1873      1.00000
     27       3.5859      1.00000
     28       3.6827      1.00000
     29       4.8861      1.00000
     30       5.1494      1.00000
     31       5.3098      1.00000
     32       5.3863      1.00000
     33       5.5182      1.00000
     34       5.6059      1.00000
     35       5.6221      1.00000
     36       5.6892      1.00000
     37       6.7325      1.00000
     38       6.8448      1.00000
     39       7.6404      1.00000
     40       8.1975      1.00000
     41       8.3284      0.99971
     42       8.5141      0.03505
     43       8.6218      0.00000
     44       9.0339      0.00000
     45       9.0883      0.00000
     46       9.4630      0.00000
     47       9.9951      0.00000
     48      10.0992      0.00000

 k-point    14 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -47.5510      1.00000
      2     -47.5498      1.00000
      3     -47.5321      1.00000
      4     -47.5307      1.00000
      5     -47.3505      1.00000
      6     -47.3485      1.00000
      7     -43.5802      1.00000
      8     -43.5785      1.00000
      9     -43.5511      1.00000
     10     -43.5498      1.00000
     11     -43.5038      1.00000
     12     -43.5016      1.00000
     13     -11.4110      1.00000
     14     -11.4090      1.00000
     15     -10.9328      1.00000
     16     -10.9286      1.00000
     17       1.0943      1.00000
     18       1.0956      1.00000
     19       1.3259      1.00000
     20       1.3267      1.00000
     21       1.9642      1.00000
     22       1.9665      1.00000
     23       2.3626      1.00000
     24       2.3643      1.00000
     25       3.1345      1.00000
     26       3.1380      1.00000
     27       3.2182      1.00000
     28       3.2200      1.00000
     29       5.2659      1.00000
     30       5.2693      1.00000
     31       5.5419      1.00000
     32       5.5425      1.00000
     33       5.5692      1.00000
     34       5.5739      1.00000
     35       5.6984      1.00000
     36       5.7042      1.00000
     37       7.2650      1.00000
     38       7.2671      1.00000
     39       8.3415      0.99893
     40       8.3463      0.99832
     41       8.5615      0.00081
     42       8.5635      0.00066
     43       8.6400      0.00000
     44       8.6410      0.00000
     45       9.3226      0.00000
     46       9.3297      0.00000
     47      10.3759      0.00000
     48      10.3833      0.00000

 k-point    15 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -47.5538      1.00000
      2     -47.5527      1.00000
      3     -47.5290      1.00000
      4     -47.5277      1.00000
      5     -47.3514      1.00000
      6     -47.3479      1.00000
      7     -43.5828      1.00000
      8     -43.5816      1.00000
      9     -43.5478      1.00000
     10     -43.5465      1.00000
     11     -43.5052      1.00000
     12     -43.5009      1.00000
     13     -11.4932      1.00000
     14     -11.2838      1.00000
     15     -11.0592      1.00000
     16     -10.8449      1.00000
     17       1.0723      1.00000
     18       1.1612      1.00000
     19       1.2560      1.00000
     20       1.4742      1.00000
     21       1.9460      1.00000
     22       2.0404      1.00000
     23       2.0871      1.00000
     24       2.5573      1.00000
     25       2.9550      1.00000
     26       2.9656      1.00000
     27       3.2256      1.00000
     28       3.4278      1.00000
     29       4.8806      1.00000
     30       5.4276      1.00000
     31       5.5844      1.00000
     32       5.5945      1.00000
     33       5.6322      1.00000
     34       5.6769      1.00000
     35       5.8124      1.00000
     36       5.8168      1.00000
     37       7.2585      1.00000
     38       7.3298      1.00000
     39       7.6157      1.00000
     40       8.3091      0.99997
     41       8.4629      0.35799
     42       8.6460      0.00000
     43       8.7871      0.00000
     44       9.0358      0.00000
     45       9.0971      0.00000
     46       9.4775      0.00000
     47      10.2448      0.00000
     48      10.5883      0.00000

 k-point    16 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -47.5570      1.00000
      2     -47.5526      1.00000
      3     -47.5294      1.00000
      4     -47.5250      1.00000
      5     -47.3502      1.00000
      6     -47.3483      1.00000
      7     -43.5862      1.00000
      8     -43.5824      1.00000
      9     -43.5477      1.00000
     10     -43.5439      1.00000
     11     -43.5034      1.00000
     12     -43.5013      1.00000
     13     -11.4079      1.00000
     14     -11.4066      1.00000
     15     -10.9354      1.00000
     16     -10.9316      1.00000
     17       0.9512      1.00000
     18       0.9524      1.00000
     19       1.4787      1.00000
     20       1.4790      1.00000
     21       1.9917      1.00000
     22       1.9924      1.00000
     23       2.2962      1.00000
     24       2.2972      1.00000
     25       3.1810      1.00000
     26       3.1830      1.00000
     27       3.2828      1.00000
     28       3.2842      1.00000
     29       5.1071      1.00000
     30       5.1126      1.00000
     31       5.2246      1.00000
     32       5.2263      1.00000
     33       5.8308      1.00000
     34       5.8344      1.00000
     35       5.8808      1.00000
     36       5.8840      1.00000
     37       7.2210      1.00000
     38       7.2222      1.00000
     39       8.3277      0.99973
     40       8.3301      0.99965
     41       8.5175      0.02822
     42       8.5214      0.02172
     43       8.6482      0.00000
     44       8.6493      0.00000
     45       9.4333      0.00000
     46       9.4356      0.00000
     47      10.3159      0.00000
     48      10.3168      0.00000

 k-point    17 :      -0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -47.5539      1.00000
      2     -47.5526      1.00000
      3     -47.5291      1.00000
      4     -47.5276      1.00000
      5     -47.3514      1.00000
      6     -47.3479      1.00000
      7     -43.5829      1.00000
      8     -43.5816      1.00000
      9     -43.5478      1.00000
     10     -43.5466      1.00000
     11     -43.5052      1.00000
     12     -43.5009      1.00000
     13     -11.4932      1.00000
     14     -11.2838      1.00000
     15     -11.0592      1.00000
     16     -10.8449      1.00000
     17       1.0723      1.00000
     18       1.1613      1.00000
     19       1.2559      1.00000
     20       1.4741      1.00000
     21       1.9461      1.00000
     22       2.0406      1.00000
     23       2.0870      1.00000
     24       2.5571      1.00000
     25       2.9551      1.00000
     26       2.9656      1.00000
     27       3.2259      1.00000
     28       3.4277      1.00000
     29       4.8807      1.00000
     30       5.4279      1.00000
     31       5.5854      1.00000
     32       5.5946      1.00000
     33       5.6312      1.00000
     34       5.6772      1.00000
     35       5.8114      1.00000
     36       5.8177      1.00000
     37       7.2584      1.00000
     38       7.3295      1.00000
     39       7.6157      1.00000
     40       8.3089      0.99997
     41       8.4630      0.35659
     42       8.6459      0.00000
     43       8.7872      0.00000
     44       9.0358      0.00000
     45       9.0972      0.00000
     46       9.4776      0.00000
     47      10.2446      0.00000
     48      10.5882      0.00000

 k-point    18 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -47.5570      1.00000
      2     -47.5526      1.00000
      3     -47.5294      1.00000
      4     -47.5250      1.00000
      5     -47.3502      1.00000
      6     -47.3483      1.00000
      7     -43.5863      1.00000
      8     -43.5824      1.00000
      9     -43.5477      1.00000
     10     -43.5439      1.00000
     11     -43.5034      1.00000
     12     -43.5013      1.00000
     13     -11.4083      1.00000
     14     -11.4062      1.00000
     15     -10.9356      1.00000
     16     -10.9314      1.00000
     17       0.9514      1.00000
     18       0.9521      1.00000
     19       1.4787      1.00000
     20       1.4790      1.00000
     21       1.9908      1.00000
     22       1.9932      1.00000
     23       2.2963      1.00000
     24       2.2970      1.00000
     25       3.1802      1.00000
     26       3.1838      1.00000
     27       3.2826      1.00000
     28       3.2845      1.00000
     29       5.1078      1.00000
     30       5.1127      1.00000
     31       5.2242      1.00000
     32       5.2268      1.00000
     33       5.8298      1.00000
     34       5.8344      1.00000
     35       5.8808      1.00000
     36       5.8841      1.00000
     37       7.2213      1.00000
     38       7.2218      1.00000
     39       8.3265      0.99976
     40       8.3311      0.99962
     41       8.5191      0.02543
     42       8.5201      0.02366
     43       8.6478      0.00000
     44       8.6497      0.00000
     45       9.4338      0.00000
     46       9.4351      0.00000
     47      10.3156      0.00000
     48      10.3170      0.00000

 k-point    19 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -47.5509      1.00000
      2     -47.5499      1.00000
      3     -47.5320      1.00000
      4     -47.5308      1.00000
      5     -47.3505      1.00000
      6     -47.3485      1.00000
      7     -43.5800      1.00000
      8     -43.5786      1.00000
      9     -43.5512      1.00000
     10     -43.5496      1.00000
     11     -43.5038      1.00000
     12     -43.5016      1.00000
     13     -11.4106      1.00000
     14     -11.4094      1.00000
     15     -10.9327      1.00000
     16     -10.9287      1.00000
     17       1.0940      1.00000
     18       1.0959      1.00000
     19       1.3257      1.00000
     20       1.3272      1.00000
     21       1.9647      1.00000
     22       1.9658      1.00000
     23       2.3622      1.00000
     24       2.3650      1.00000
     25       3.1352      1.00000
     26       3.1369      1.00000
     27       3.2180      1.00000
     28       3.2203      1.00000
     29       5.2649      1.00000
     30       5.2687      1.00000
     31       5.5415      1.00000
     32       5.5425      1.00000
     33       5.5711      1.00000
     34       5.5713      1.00000
     35       5.7005      1.00000
     36       5.7043      1.00000
     37       7.2636      1.00000
     38       7.2690      1.00000
     39       8.3431      0.99875
     40       8.3449      0.99852
     41       8.5619      0.00078
     42       8.5631      0.00069
     43       8.6380      0.00000
     44       8.6427      0.00000
     45       9.3219      0.00000
     46       9.3301      0.00000
     47      10.3764      0.00000
     48      10.3830      0.00000

 k-point    20 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -47.5510      1.00000
      2     -47.5498      1.00000
      3     -47.5321      1.00000
      4     -47.5307      1.00000
      5     -47.3507      1.00000
      6     -47.3487      1.00000
      7     -43.5801      1.00000
      8     -43.5785      1.00000
      9     -43.5511      1.00000
     10     -43.5497      1.00000
     11     -43.5041      1.00000
     12     -43.5019      1.00000
     13     -11.2249      1.00000
     14     -11.2243      1.00000
     15     -11.0212      1.00000
     16     -11.0155      1.00000
     17       0.7703      1.00000
     18       0.7724      1.00000
     19       1.0071      1.00000
     20       1.0078      1.00000
     21       2.0267      1.00000
     22       2.0294      1.00000
     23       2.2844      1.00000
     24       2.2851      1.00000
     25       2.5179      1.00000
     26       2.5229      1.00000
     27       3.1302      1.00000
     28       3.1341      1.00000
     29       5.4723      1.00000
     30       5.4726      1.00000
     31       5.6260      1.00000
     32       5.6301      1.00000
     33       5.6762      1.00000
     34       5.6807      1.00000
     35       5.8227      1.00000
     36       5.8284      1.00000
     37       8.0192      1.00000
     38       8.0220      1.00000
     39       8.4724      0.26303
     40       8.4775      0.21880
     41       8.5558      0.00139
     42       8.5579      0.00114
     43       8.8030      0.00000
     44       8.8041      0.00000
     45       9.3329      0.00000
     46       9.3393      0.00000
     47      11.0493      0.00000
     48      11.0567      0.00000

 k-point    21 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -47.5509      1.00000
      2     -47.5499      1.00000
      3     -47.5320      1.00000
      4     -47.5308      1.00000
      5     -47.3507      1.00000
      6     -47.3487      1.00000
      7     -43.5800      1.00000
      8     -43.5786      1.00000
      9     -43.5512      1.00000
     10     -43.5496      1.00000
     11     -43.5041      1.00000
     12     -43.5019      1.00000
     13     -11.2249      1.00000
     14     -11.2244      1.00000
     15     -11.0212      1.00000
     16     -11.0155      1.00000
     17       0.7702      1.00000
     18       0.7726      1.00000
     19       1.0065      1.00000
     20       1.0087      1.00000
     21       2.0258      1.00000
     22       2.0306      1.00000
     23       2.2845      1.00000
     24       2.2849      1.00000
     25       2.5187      1.00000
     26       2.5217      1.00000
     27       3.1302      1.00000
     28       3.1342      1.00000
     29       5.4722      1.00000
     30       5.4726      1.00000
     31       5.6277      1.00000
     32       5.6277      1.00000
     33       5.6750      1.00000
     34       5.6797      1.00000
     35       5.8246      1.00000
     36       5.8288      1.00000
     37       8.0180      1.00000
     38       8.0236      1.00000
     39       8.4744      0.24541
     40       8.4758      0.23317
     41       8.5562      0.00133
     42       8.5574      0.00119
     43       8.8009      0.00000
     44       8.8059      0.00000
     45       9.3323      0.00000
     46       9.3396      0.00000
     47      11.0499      0.00000
     48      11.0565      0.00000

 k-point    22 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -47.5607      1.00000
      2     -47.5558      1.00000
      3     -47.5265      1.00000
      4     -47.5214      1.00000
      5     -47.3502      1.00000
      6     -47.3482      1.00000
      7     -43.5906      1.00000
      8     -43.5862      1.00000
      9     -43.5443      1.00000
     10     -43.5399      1.00000
     11     -43.5035      1.00000
     12     -43.5013      1.00000
     13     -11.2108      1.00000
     14     -11.2103      1.00000
     15     -11.0355      1.00000
     16     -11.0298      1.00000
     17       0.5735      1.00000
     18       0.5744      1.00000
     19       1.2356      1.00000
     20       1.2357      1.00000
     21       1.9598      1.00000
     22       1.9606      1.00000
     23       2.2305      1.00000
     24       2.2321      1.00000
     25       2.6563      1.00000
     26       2.6605      1.00000
     27       3.1695      1.00000
     28       3.1696      1.00000
     29       5.2584      1.00000
     30       5.2640      1.00000
     31       5.3033      1.00000
     32       5.3057      1.00000
     33       5.9982      1.00000
     34       6.0012      1.00000
     35       6.0104      1.00000
     36       6.0145      1.00000
     37       7.9391      1.00000
     38       7.9398      1.00000
     39       8.4028      0.90918
     40       8.4065      0.89102
     41       8.5685      0.00040
     42       8.5706      0.00033
     43       8.8107      0.00000
     44       8.8122      0.00000
     45       9.4744      0.00000
     46       9.4748      0.00000
     47      10.9809      0.00000
     48      10.9811      0.00000

 k-point    23 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5577      1.00000
      2     -47.5496      1.00000
      3     -47.5314      1.00000
      4     -47.5249      1.00000
      5     -47.3509      1.00000
      6     -47.3481      1.00000
      7     -43.5872      1.00000
      8     -43.5784      1.00000
      9     -43.5513      1.00000
     10     -43.5426      1.00000
     11     -43.5044      1.00000
     12     -43.5010      1.00000
     13     -11.6357      1.00000
     14     -11.1155      1.00000
     15     -11.0004      1.00000
     16     -10.9165      1.00000
     17       0.8332      1.00000
     18       0.9282      1.00000
     19       0.9948      1.00000
     20       1.7477      1.00000
     21       2.0075      1.00000
     22       2.1641      1.00000
     23       2.2717      1.00000
     24       2.5325      1.00000
     25       2.7897      1.00000
     26       3.1016      1.00000
     27       3.3138      1.00000
     28       3.4306      1.00000
     29       4.8900      1.00000
     30       5.2706      1.00000
     31       5.4553      1.00000
     32       5.4971      1.00000
     33       5.5475      1.00000
     34       5.6122      1.00000
     35       6.5157      1.00000
     36       6.7213      1.00000
     37       6.7818      1.00000
     38       6.8516      1.00000
     39       7.9451      1.00000
     40       8.3830      0.97104
     41       8.4022      0.91194
     42       8.5845      0.00007
     43       8.6169      0.00000
     44       8.9907      0.00000
     45       9.9333      0.00000
     46       9.9575      0.00000
     47      10.0318      0.00000
     48      10.1130      0.00000

 k-point    24 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5569      1.00000
      2     -47.5503      1.00000
      3     -47.5323      1.00000
      4     -47.5241      1.00000
      5     -47.3509      1.00000
      6     -47.3481      1.00000
      7     -43.5862      1.00000
      8     -43.5799      1.00000
      9     -43.5499      1.00000
     10     -43.5435      1.00000
     11     -43.5044      1.00000
     12     -43.5010      1.00000
     13     -11.6357      1.00000
     14     -11.1155      1.00000
     15     -11.0004      1.00000
     16     -10.9165      1.00000
     17       0.8331      1.00000
     18       0.9282      1.00000
     19       0.9949      1.00000
     20       1.7478      1.00000
     21       2.0076      1.00000
     22       2.1641      1.00000
     23       2.2716      1.00000
     24       2.5325      1.00000
     25       2.7896      1.00000
     26       3.1017      1.00000
     27       3.3138      1.00000
     28       3.4307      1.00000
     29       4.8898      1.00000
     30       5.2698      1.00000
     31       5.4564      1.00000
     32       5.4975      1.00000
     33       5.5476      1.00000
     34       5.6115      1.00000
     35       6.5158      1.00000
     36       6.7212      1.00000
     37       6.7817      1.00000
     38       6.8517      1.00000
     39       7.9450      1.00000
     40       8.3835      0.97010
     41       8.4017      0.91413
     42       8.5844      0.00007
     43       8.6170      0.00000
     44       8.9907      0.00000
     45       9.9333      0.00000
     46       9.9575      0.00000
     47      10.0318      0.00000
     48      10.1130      0.00000

 k-point    25 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5569      1.00000
      2     -47.5503      1.00000
      3     -47.5323      1.00000
      4     -47.5241      1.00000
      5     -47.3509      1.00000
      6     -47.3481      1.00000
      7     -43.5862      1.00000
      8     -43.5799      1.00000
      9     -43.5499      1.00000
     10     -43.5435      1.00000
     11     -43.5044      1.00000
     12     -43.5010      1.00000
     13     -11.6357      1.00000
     14     -11.1155      1.00000
     15     -11.0004      1.00000
     16     -10.9165      1.00000
     17       0.8331      1.00000
     18       0.9282      1.00000
     19       0.9949      1.00000
     20       1.7478      1.00000
     21       2.0076      1.00000
     22       2.1641      1.00000
     23       2.2716      1.00000
     24       2.5325      1.00000
     25       2.7896      1.00000
     26       3.1017      1.00000
     27       3.3138      1.00000
     28       3.4307      1.00000
     29       4.8898      1.00000
     30       5.2698      1.00000
     31       5.4564      1.00000
     32       5.4975      1.00000
     33       5.5477      1.00000
     34       5.6115      1.00000
     35       6.5158      1.00000
     36       6.7212      1.00000
     37       6.7817      1.00000
     38       6.8517      1.00000
     39       7.9450      1.00000
     40       8.3835      0.97010
     41       8.4017      0.91413
     42       8.5844      0.00007
     43       8.6170      0.00000
     44       8.9907      0.00000
     45       9.9333      0.00000
     46       9.9575      0.00000
     47      10.0318      0.00000
     48      10.1130      0.00000

 k-point    26 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5577      1.00000
      2     -47.5496      1.00000
      3     -47.5314      1.00000
      4     -47.5249      1.00000
      5     -47.3509      1.00000
      6     -47.3481      1.00000
      7     -43.5872      1.00000
      8     -43.5784      1.00000
      9     -43.5513      1.00000
     10     -43.5426      1.00000
     11     -43.5044      1.00000
     12     -43.5010      1.00000
     13     -11.6357      1.00000
     14     -11.1155      1.00000
     15     -11.0004      1.00000
     16     -10.9165      1.00000
     17       0.8332      1.00000
     18       0.9282      1.00000
     19       0.9948      1.00000
     20       1.7477      1.00000
     21       2.0075      1.00000
     22       2.1641      1.00000
     23       2.2717      1.00000
     24       2.5325      1.00000
     25       2.7897      1.00000
     26       3.1016      1.00000
     27       3.3138      1.00000
     28       3.4306      1.00000
     29       4.8900      1.00000
     30       5.2706      1.00000
     31       5.4553      1.00000
     32       5.4971      1.00000
     33       5.5475      1.00000
     34       5.6122      1.00000
     35       6.5157      1.00000
     36       6.7213      1.00000
     37       6.7818      1.00000
     38       6.8516      1.00000
     39       7.9451      1.00000
     40       8.3830      0.97104
     41       8.4022      0.91195
     42       8.5845      0.00007
     43       8.6169      0.00000
     44       8.9907      0.00000
     45       9.9333      0.00000
     46       9.9575      0.00000
     47      10.0318      0.00000
     48      10.1130      0.00000

 k-point    27 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5570      1.00000
      2     -47.5526      1.00000
      3     -47.5294      1.00000
      4     -47.5250      1.00000
      5     -47.3504      1.00000
      6     -47.3485      1.00000
      7     -43.5862      1.00000
      8     -43.5823      1.00000
      9     -43.5477      1.00000
     10     -43.5439      1.00000
     11     -43.5037      1.00000
     12     -43.5016      1.00000
     13     -11.3028      1.00000
     14     -11.3010      1.00000
     15     -10.9358      1.00000
     16     -10.9313      1.00000
     17       0.6038      1.00000
     18       0.6050      1.00000
     19       0.9304      1.00000
     20       0.9306      1.00000
     21       2.0075      1.00000
     22       2.0099      1.00000
     23       2.1863      1.00000
     24       2.1886      1.00000
     25       2.9953      1.00000
     26       2.9980      1.00000
     27       3.0412      1.00000
     28       3.0457      1.00000
     29       5.3369      1.00000
     30       5.3376      1.00000
     31       5.4050      1.00000
     32       5.4092      1.00000
     33       5.7589      1.00000
     34       5.7642      1.00000
     35       6.7397      1.00000
     36       6.7444      1.00000
     37       7.3049      1.00000
     38       7.3052      1.00000
     39       8.5241      0.01808
     40       8.5284      0.01333
     41       8.6398      0.00000
     42       8.6408      0.00000
     43       8.6776      0.00000
     44       8.6778      0.00000
     45      10.0326      0.00000
     46      10.0400      0.00000
     47      10.4605      0.00000
     48      10.4683      0.00000

 k-point    28 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -47.5577      1.00000
      2     -47.5496      1.00000
      3     -47.5314      1.00000
      4     -47.5249      1.00000
      5     -47.3511      1.00000
      6     -47.3483      1.00000
      7     -43.5871      1.00000
      8     -43.5784      1.00000
      9     -43.5513      1.00000
     10     -43.5426      1.00000
     11     -43.5047      1.00000
     12     -43.5013      1.00000
     13     -11.3773      1.00000
     14     -11.1722      1.00000
     15     -11.0645      1.00000
     16     -10.8567      1.00000
     17       0.5934      1.00000
     18       0.7273      1.00000
     19       0.8284      1.00000
     20       0.9918      1.00000
     21       1.8729      1.00000
     22       2.0727      1.00000
     23       2.1482      1.00000
     24       2.3602      1.00000
     25       2.5176      1.00000
     26       3.0240      1.00000
     27       3.1514      1.00000
     28       3.2445      1.00000
     29       4.8886      1.00000
     30       5.5502      1.00000
     31       5.6180      1.00000
     32       5.7003      1.00000
     33       5.7765      1.00000
     34       5.7950      1.00000
     35       6.3645      1.00000
     36       6.6325      1.00000
     37       7.4717      1.00000
     38       7.5476      1.00000
     39       7.9244      1.00000
     40       8.5170      0.02906
     41       8.5564      0.00131
     42       8.7127      0.00000
     43       8.7919      0.00000
     44       8.9951      0.00000
     45       9.9316      0.00000
     46       9.9321      0.00000
     47      10.4162      0.00000
     48      10.7112      0.00000

 k-point    29 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -47.5570      1.00000
      2     -47.5526      1.00000
      3     -47.5294      1.00000
      4     -47.5250      1.00000
      5     -47.3504      1.00000
      6     -47.3485      1.00000
      7     -43.5862      1.00000
      8     -43.5824      1.00000
      9     -43.5477      1.00000
     10     -43.5439      1.00000
     11     -43.5037      1.00000
     12     -43.5016      1.00000
     13     -11.3024      1.00000
     14     -11.3015      1.00000
     15     -10.9357      1.00000
     16     -10.9314      1.00000
     17       0.6038      1.00000
     18       0.6050      1.00000
     19       0.9301      1.00000
     20       0.9310      1.00000
     21       2.0082      1.00000
     22       2.0090      1.00000
     23       2.1856      1.00000
     24       2.1896      1.00000
     25       2.9947      1.00000
     26       2.9985      1.00000
     27       3.0419      1.00000
     28       3.0450      1.00000
     29       5.3370      1.00000
     30       5.3373      1.00000
     31       5.4039      1.00000
     32       5.4090      1.00000
     33       5.7603      1.00000
     34       5.7642      1.00000
     35       6.7411      1.00000
     36       6.7424      1.00000
     37       7.3036      1.00000
     38       7.3070      1.00000
     39       8.5258      0.01607
     40       8.5270      0.01476
     41       8.6390      0.00000
     42       8.6415      0.00000
     43       8.6760      0.00000
     44       8.6792      0.00000
     45      10.0320      0.00000
     46      10.0403      0.00000
     47      10.4610      0.00000
     48      10.4681      0.00000

 k-point    30 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -47.5569      1.00000
      2     -47.5503      1.00000
      3     -47.5323      1.00000
      4     -47.5240      1.00000
      5     -47.3511      1.00000
      6     -47.3483      1.00000
      7     -43.5862      1.00000
      8     -43.5798      1.00000
      9     -43.5499      1.00000
     10     -43.5435      1.00000
     11     -43.5047      1.00000
     12     -43.5013      1.00000
     13     -11.3773      1.00000
     14     -11.1722      1.00000
     15     -11.0645      1.00000
     16     -10.8567      1.00000
     17       0.5933      1.00000
     18       0.7274      1.00000
     19       0.8284      1.00000
     20       0.9917      1.00000
     21       1.8730      1.00000
     22       2.0726      1.00000
     23       2.1484      1.00000
     24       2.3600      1.00000
     25       2.5176      1.00000
     26       3.0240      1.00000
     27       3.1514      1.00000
     28       3.2447      1.00000
     29       4.8884      1.00000
     30       5.5503      1.00000
     31       5.6171      1.00000
     32       5.7013      1.00000
     33       5.7771      1.00000
     34       5.7943      1.00000
     35       6.3646      1.00000
     36       6.6325      1.00000
     37       7.4718      1.00000
     38       7.5475      1.00000
     39       7.9243      1.00000
     40       8.5166      0.02984
     41       8.5569      0.00125
     42       8.7125      0.00000
     43       8.7920      0.00000
     44       8.9951      0.00000
     45       9.9317      0.00000
     46       9.9321      0.00000
     47      10.4162      0.00000
     48      10.7112      0.00000

 k-point    31 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -47.5570      1.00000
      2     -47.5526      1.00000
      3     -47.5294      1.00000
      4     -47.5250      1.00000
      5     -47.3504      1.00000
      6     -47.3485      1.00000
      7     -43.5862      1.00000
      8     -43.5824      1.00000
      9     -43.5477      1.00000
     10     -43.5439      1.00000
     11     -43.5037      1.00000
     12     -43.5016      1.00000
     13     -11.3024      1.00000
     14     -11.3015      1.00000
     15     -10.9357      1.00000
     16     -10.9314      1.00000
     17       0.6038      1.00000
     18       0.6050      1.00000
     19       0.9301      1.00000
     20       0.9310      1.00000
     21       2.0082      1.00000
     22       2.0090      1.00000
     23       2.1856      1.00000
     24       2.1896      1.00000
     25       2.9947      1.00000
     26       2.9985      1.00000
     27       3.0419      1.00000
     28       3.0450      1.00000
     29       5.3370      1.00000
     30       5.3373      1.00000
     31       5.4039      1.00000
     32       5.4090      1.00000
     33       5.7603      1.00000
     34       5.7642      1.00000
     35       6.7411      1.00000
     36       6.7424      1.00000
     37       7.3036      1.00000
     38       7.3070      1.00000
     39       8.5258      0.01607
     40       8.5270      0.01476
     41       8.6390      0.00000
     42       8.6415      0.00000
     43       8.6760      0.00000
     44       8.6792      0.00000
     45      10.0320      0.00000
     46      10.0403      0.00000
     47      10.4610      0.00000
     48      10.4681      0.00000

 k-point    32 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5570      1.00000
      2     -47.5526      1.00000
      3     -47.5294      1.00000
      4     -47.5250      1.00000
      5     -47.3504      1.00000
      6     -47.3485      1.00000
      7     -43.5862      1.00000
      8     -43.5823      1.00000
      9     -43.5477      1.00000
     10     -43.5439      1.00000
     11     -43.5037      1.00000
     12     -43.5016      1.00000
     13     -11.3028      1.00000
     14     -11.3010      1.00000
     15     -10.9358      1.00000
     16     -10.9313      1.00000
     17       0.6038      1.00000
     18       0.6050      1.00000
     19       0.9304      1.00000
     20       0.9306      1.00000
     21       2.0075      1.00000
     22       2.0099      1.00000
     23       2.1863      1.00000
     24       2.1886      1.00000
     25       2.9953      1.00000
     26       2.9980      1.00000
     27       3.0412      1.00000
     28       3.0457      1.00000
     29       5.3369      1.00000
     30       5.3376      1.00000
     31       5.4050      1.00000
     32       5.4092      1.00000
     33       5.7589      1.00000
     34       5.7642      1.00000
     35       6.7397      1.00000
     36       6.7444      1.00000
     37       7.3050      1.00000
     38       7.3052      1.00000
     39       8.5241      0.01808
     40       8.5284      0.01333
     41       8.6398      0.00000
     42       8.6408      0.00000
     43       8.6776      0.00000
     44       8.6778      0.00000
     45      10.0326      0.00000
     46      10.0400      0.00000
     47      10.4605      0.00000
     48      10.4683      0.00000

 k-point    33 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -47.5570      1.00000
      2     -47.5526      1.00000
      3     -47.5294      1.00000
      4     -47.5249      1.00000
      5     -47.3507      1.00000
      6     -47.3488      1.00000
      7     -43.5861      1.00000
      8     -43.5823      1.00000
      9     -43.5477      1.00000
     10     -43.5439      1.00000
     11     -43.5040      1.00000
     12     -43.5019      1.00000
     13     -11.1649      1.00000
     14     -11.1643      1.00000
     15     -10.9665      1.00000
     16     -10.9608      1.00000
     17       0.2986      1.00000
     18       0.3001      1.00000
     19       0.4733      1.00000
     20       0.4737      1.00000
     21       1.9709      1.00000
     22       1.9737      1.00000
     23       2.0478      1.00000
     24       2.0496      1.00000
     25       2.7751      1.00000
     26       2.7786      1.00000
     27       3.0413      1.00000
     28       3.0441      1.00000
     29       5.3540      1.00000
     30       5.3542      1.00000
     31       5.6861      1.00000
     32       5.6906      1.00000
     33       5.8591      1.00000
     34       5.8646      1.00000
     35       6.8477      1.00000
     36       6.8498      1.00000
     37       7.9809      1.00000
     38       7.9834      1.00000
     39       8.6442      0.00000
     40       8.6462      0.00000
     41       8.6965      0.00000
     42       8.7007      0.00000
     43       8.8354      0.00000
     44       8.8365      0.00000
     45      10.1573      0.00000
     46      10.1634      0.00000
     47      11.0568      0.00000
     48      11.0639      0.00000

 k-point    34 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -47.5570      1.00000
      2     -47.5526      1.00000
      3     -47.5294      1.00000
      4     -47.5250      1.00000
      5     -47.3507      1.00000
      6     -47.3488      1.00000
      7     -43.5861      1.00000
      8     -43.5823      1.00000
      9     -43.5477      1.00000
     10     -43.5439      1.00000
     11     -43.5040      1.00000
     12     -43.5019      1.00000
     13     -11.1649      1.00000
     14     -11.1643      1.00000
     15     -10.9665      1.00000
     16     -10.9608      1.00000
     17       0.2985      1.00000
     18       0.3003      1.00000
     19       0.4730      1.00000
     20       0.4741      1.00000
     21       1.9700      1.00000
     22       1.9748      1.00000
     23       2.0485      1.00000
     24       2.0487      1.00000
     25       2.7758      1.00000
     26       2.7778      1.00000
     27       3.0412      1.00000
     28       3.0442      1.00000
     29       5.3539      1.00000
     30       5.3542      1.00000
     31       5.6851      1.00000
     32       5.6902      1.00000
     33       5.8604      1.00000
     34       5.8647      1.00000
     35       6.8484      1.00000
     36       6.8487      1.00000
     37       7.9799      1.00000
     38       7.9849      1.00000
     39       8.6446      0.00000
     40       8.6459      0.00000
     41       8.6984      0.00000
     42       8.6990      0.00000
     43       8.8334      0.00000
     44       8.8382      0.00000
     45      10.1569      0.00000
     46      10.1635      0.00000
     47      11.0573      0.00000
     48      11.0636      0.00000

 k-point    35 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -47.5608      1.00000
      2     -47.5558      1.00000
      3     -47.5264      1.00000
      4     -47.5214      1.00000
      5     -47.3504      1.00000
      6     -47.3485      1.00000
      7     -43.5905      1.00000
      8     -43.5861      1.00000
      9     -43.5443      1.00000
     10     -43.5399      1.00000
     11     -43.5037      1.00000
     12     -43.5015      1.00000
     13     -11.1576      1.00000
     14     -11.1571      1.00000
     15     -10.9739      1.00000
     16     -10.9682      1.00000
     17       0.2294      1.00000
     18       0.2305      1.00000
     19       0.5227      1.00000
     20       0.5233      1.00000
     21       1.9248      1.00000
     22       1.9255      1.00000
     23       2.1759      1.00000
     24       2.1805      1.00000
     25       2.7481      1.00000
     26       2.7488      1.00000
     27       3.0134      1.00000
     28       3.0140      1.00000
     29       5.4539      1.00000
     30       5.4542      1.00000
     31       5.4957      1.00000
     32       5.5010      1.00000
     33       5.9050      1.00000
     34       5.9095      1.00000
     35       6.9902      1.00000
     36       6.9944      1.00000
     37       7.7950      1.00000
     38       7.7951      1.00000
     39       8.6839      0.00000
     40       8.6866      0.00000
     41       8.7358      0.00000
     42       8.7375      0.00000
     43       8.8356      0.00000
     44       8.8373      0.00000
     45      10.2293      0.00000
     46      10.2297      0.00000
     47      10.9854      0.00000
     48      10.9857      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -47.5608      1.00000
      2     -47.5558      1.00000
      3     -47.5264      1.00000
      4     -47.5214      1.00000
      5     -47.3507      1.00000
      6     -47.3488      1.00000
      7     -43.5904      1.00000
      8     -43.5860      1.00000
      9     -43.5443      1.00000
     10     -43.5399      1.00000
     11     -43.5040      1.00000
     12     -43.5018      1.00000
     13     -11.1036      1.00000
     14     -11.1030      1.00000
     15     -10.9109      1.00000
     16     -10.9052      1.00000
     17      -0.1321      1.00000
     18      -0.1307      1.00000
     19       0.0653      1.00000
     20       0.0661      1.00000
     21       1.8905      1.00000
     22       1.8912      1.00000
     23       1.9257      1.00000
     24       1.9302      1.00000
     25       2.8814      1.00000
     26       2.8821      1.00000
     27       2.9619      1.00000
     28       2.9621      1.00000
     29       5.4789      1.00000
     30       5.4791      1.00000
     31       5.7111      1.00000
     32       5.7161      1.00000
     33       5.9482      1.00000
     34       5.9531      1.00000
     35       7.7148      1.00000
     36       7.7150      1.00000
     37       8.0165      1.00000
     38       8.0205      1.00000
     39       8.8455      0.00000
     40       8.8472      0.00000
     41       8.8889      0.00000
     42       8.8908      0.00000
     43       8.9238      0.00000
     44       8.9258      0.00000
     45      10.9901      0.00000
     46      10.9904      0.00000
     47      11.0890      0.00000
     48      11.0894      0.00000
 Fermi energy:         8.4500189869

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.5835      1.00000
      2     -47.5816      1.00000
      3     -47.5010      1.00000
      4     -47.4992      1.00000
      5     -47.3532      1.00000
      6     -47.3466      1.00000
      7     -43.5788      1.00000
      8     -43.5786      1.00000
      9     -43.5502      1.00000
     10     -43.5495      1.00000
     11     -43.5051      1.00000
     12     -43.4996      1.00000
     13     -12.1606      1.00000
     14     -11.1193      1.00000
     15     -11.0085      1.00000
     16     -10.9152      1.00000
     17       1.1908      1.00000
     18       1.1909      1.00000
     19       1.2109      1.00000
     20       3.5535      1.00000
     21       3.5535      1.00000
     22       3.5615      1.00000
     23       3.5723      1.00000
     24       3.5724      1.00000
     25       3.5848      1.00000
     26       3.9486      1.00000
     27       4.3522      1.00000
     28       4.3526      1.00000
     29       4.7070      1.00000
     30       4.7159      1.00000
     31       4.7159      1.00000
     32       4.9133      1.00000
     33       5.1032      1.00000
     34       5.1033      1.00000
     35       5.1967      1.00000
     36       5.3124      1.00000
     37       5.4607      1.00000
     38       5.5610      1.00000
     39       7.0820      1.00000
     40       8.0462      1.00000
     41       8.0465      1.00000
     42       8.4564      0.42891
     43       8.4570      0.42205
     44       8.6261      0.00000
     45       8.8249      0.00000
     46       9.1330      0.00000
     47       9.1819      0.00000
     48       9.3227      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.5829      1.00000
      2     -47.5808      1.00000
      3     -47.5019      1.00000
      4     -47.5001      1.00000
      5     -47.3528      1.00000
      6     -47.3469      1.00000
      7     -43.5753      1.00000
      8     -43.5747      1.00000
      9     -43.5545      1.00000
     10     -43.5534      1.00000
     11     -43.5044      1.00000
     12     -43.5003      1.00000
     13     -11.9686      1.00000
     14     -11.1907      1.00000
     15     -10.9571      1.00000
     16     -10.9233      1.00000
     17       1.0657      1.00000
     18       1.3466      1.00000
     19       1.3712      1.00000
     20       2.5074      1.00000
     21       2.6694      1.00000
     22       2.7365      1.00000
     23       2.8219      1.00000
     24       3.3110      1.00000
     25       3.5841      1.00000
     26       3.5916      1.00000
     27       4.1749      1.00000
     28       4.1876      1.00000
     29       4.4675      1.00000
     30       4.9636      1.00000
     31       4.9879      1.00000
     32       5.1481      1.00000
     33       5.1530      1.00000
     34       5.3185      1.00000
     35       5.5648      1.00000
     36       5.6252      1.00000
     37       5.9977      1.00000
     38       6.0571      1.00000
     39       7.6680      1.00000
     40       8.0930      1.00000
     41       8.2288      1.00000
     42       8.3815      0.97370
     43       8.5242      0.01800
     44       9.0362      0.00000
     45       9.0586      0.00000
     46       9.2939      0.00000
     47       9.2976      0.00000
     48       9.6367      0.00000

 k-point     3 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -47.5835      1.00000
      2     -47.5815      1.00000
      3     -47.5010      1.00000
      4     -47.4992      1.00000
      5     -47.3534      1.00000
      6     -47.3468      1.00000
      7     -43.5789      1.00000
      8     -43.5786      1.00000
      9     -43.5502      1.00000
     10     -43.5495      1.00000
     11     -43.5055      1.00000
     12     -43.5000      1.00000
     13     -11.9719      1.00000
     14     -11.1344      1.00000
     15     -11.0728      1.00000
     16     -10.8603      1.00000
     17       1.1042      1.00000
     18       1.3541      1.00000
     19       1.3541      1.00000
     20       2.5495      1.00000
     21       2.7358      1.00000
     22       2.7358      1.00000
     23       3.0240      1.00000
     24       3.0469      1.00000
     25       3.5642      1.00000
     26       3.5642      1.00000
     27       3.9886      1.00000
     28       4.1749      1.00000
     29       4.1749      1.00000
     30       4.9184      1.00000
     31       5.1106      1.00000
     32       5.1109      1.00000
     33       5.4671      1.00000
     34       5.5609      1.00000
     35       5.6461      1.00000
     36       5.6462      1.00000
     37       5.9648      1.00000
     38       6.2426      1.00000
     39       7.0249      1.00000
     40       8.1395      1.00000
     41       8.1399      1.00000
     42       8.5855      0.00006
     43       8.5862      0.00006
     44       8.8168      0.00000
     45       9.1346      0.00000
     46       9.2568      0.00000
     47       9.3625      0.00000
     48       9.8405      0.00000

 k-point     4 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -47.5828      1.00000
      2     -47.5809      1.00000
      3     -47.5020      1.00000
      4     -47.5001      1.00000
      5     -47.3528      1.00000
      6     -47.3469      1.00000
      7     -43.5751      1.00000
      8     -43.5749      1.00000
      9     -43.5543      1.00000
     10     -43.5536      1.00000
     11     -43.5044      1.00000
     12     -43.5003      1.00000
     13     -11.9686      1.00000
     14     -11.1907      1.00000
     15     -10.9571      1.00000
     16     -10.9233      1.00000
     17       1.0658      1.00000
     18       1.3465      1.00000
     19       1.3712      1.00000
     20       2.5074      1.00000
     21       2.6694      1.00000
     22       2.7365      1.00000
     23       2.8219      1.00000
     24       3.3111      1.00000
     25       3.5840      1.00000
     26       3.5916      1.00000
     27       4.1748      1.00000
     28       4.1875      1.00000
     29       4.4675      1.00000
     30       4.9636      1.00000
     31       4.9881      1.00000
     32       5.1480      1.00000
     33       5.1529      1.00000
     34       5.3187      1.00000
     35       5.5648      1.00000
     36       5.6252      1.00000
     37       5.9978      1.00000
     38       6.0568      1.00000
     39       7.6680      1.00000
     40       8.0934      1.00000
     41       8.2288      1.00000
     42       8.3816      0.97347
     43       8.5237      0.01862
     44       9.0361      0.00000
     45       9.0580      0.00000
     46       9.2942      0.00000
     47       9.2970      0.00000
     48       9.6374      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.5822      1.00000
      2     -47.5801      1.00000
      3     -47.5028      1.00000
      4     -47.5010      1.00000
      5     -47.3524      1.00000
      6     -47.3473      1.00000
      7     -43.5686      1.00000
      8     -43.5679      1.00000
      9     -43.5620      1.00000
     10     -43.5602      1.00000
     11     -43.5034      1.00000
     12     -43.5013      1.00000
     13     -11.5388      1.00000
     14     -11.5346      1.00000
     15     -10.9010      1.00000
     16     -10.8987      1.00000
     17       1.3613      1.00000
     18       1.3673      1.00000
     19       1.8349      1.00000
     20       1.8386      1.00000
     21       1.8751      1.00000
     22       1.8790      1.00000
     23       2.4129      1.00000
     24       2.4132      1.00000
     25       3.7474      1.00000
     26       3.7510      1.00000
     27       3.7565      1.00000
     28       3.7589      1.00000
     29       4.7298      1.00000
     30       4.7410      1.00000
     31       5.2407      1.00000
     32       5.2435      1.00000
     33       5.5332      1.00000
     34       5.5355      1.00000
     35       5.6993      1.00000
     36       5.7144      1.00000
     37       6.3879      1.00000
     38       6.3960      1.00000
     39       8.2208      1.00000
     40       8.2248      1.00000
     41       8.5025      0.06880
     42       8.5081      0.05009
     43       8.5644      0.00061
     44       8.5653      0.00055
     45       9.2068      0.00000
     46       9.2087      0.00000
     47       9.7222      0.00000
     48       9.7254      0.00000

 k-point     6 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -47.5835      1.00000
      2     -47.5815      1.00000
      3     -47.5010      1.00000
      4     -47.4992      1.00000
      5     -47.3535      1.00000
      6     -47.3470      1.00000
      7     -43.5789      1.00000
      8     -43.5786      1.00000
      9     -43.5502      1.00000
     10     -43.5495      1.00000
     11     -43.5060      1.00000
     12     -43.5003      1.00000
     13     -11.6287      1.00000
     14     -11.4153      1.00000
     15     -11.0250      1.00000
     16     -10.8036      1.00000
     17       1.2892      1.00000
     18       1.8267      1.00000
     19       1.8552      1.00000
     20       1.8552      1.00000
     21       1.8799      1.00000
     22       1.8800      1.00000
     23       1.9009      1.00000
     24       2.5701      1.00000
     25       3.6594      1.00000
     26       3.6595      1.00000
     27       3.7938      1.00000
     28       3.7938      1.00000
     29       4.0301      1.00000
     30       4.9235      1.00000
     31       5.4723      1.00000
     32       5.5491      1.00000
     33       5.5496      1.00000
     34       5.5613      1.00000
     35       5.9485      1.00000
     36       5.9487      1.00000
     37       6.2135      1.00000
     38       6.7627      1.00000
     39       6.9662      1.00000
     40       8.2390      1.00000
     41       8.2395      1.00000
     42       8.7153      0.00000
     43       8.7160      0.00000
     44       8.8086      0.00000
     45       9.1354      0.00000
     46       9.3656      0.00000
     47       9.4004      0.00000
     48      10.2241      0.00000

 k-point     7 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -47.5821      1.00000
      2     -47.5802      1.00000
      3     -47.5029      1.00000
      4     -47.5009      1.00000
      5     -47.3524      1.00000
      6     -47.3473      1.00000
      7     -43.5687      1.00000
      8     -43.5677      1.00000
      9     -43.5618      1.00000
     10     -43.5604      1.00000
     11     -43.5034      1.00000
     12     -43.5013      1.00000
     13     -11.5389      1.00000
     14     -11.5346      1.00000
     15     -10.9011      1.00000
     16     -10.8986      1.00000
     17       1.3621      1.00000
     18       1.3666      1.00000
     19       1.8349      1.00000
     20       1.8385      1.00000
     21       1.8750      1.00000
     22       1.8791      1.00000
     23       2.4129      1.00000
     24       2.4135      1.00000
     25       3.7473      1.00000
     26       3.7511      1.00000
     27       3.7566      1.00000
     28       3.7586      1.00000
     29       4.7276      1.00000
     30       4.7433      1.00000
     31       5.2366      1.00000
     32       5.2477      1.00000
     33       5.5340      1.00000
     34       5.5348      1.00000
     35       5.7012      1.00000
     36       5.7125      1.00000
     37       6.3901      1.00000
     38       6.3937      1.00000
     39       8.2197      1.00000
     40       8.2270      1.00000
     41       8.5034      0.06561
     42       8.5060      0.05659
     43       8.5645      0.00060
     44       8.5653      0.00056
     45       9.2048      0.00000
     46       9.2091      0.00000
     47       9.7232      0.00000
     48       9.7257      0.00000

 k-point     8 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -47.5829      1.00000
      2     -47.5808      1.00000
      3     -47.5019      1.00000
      4     -47.5001      1.00000
      5     -47.3530      1.00000
      6     -47.3472      1.00000
      7     -43.5753      1.00000
      8     -43.5747      1.00000
      9     -43.5544      1.00000
     10     -43.5534      1.00000
     11     -43.5049      1.00000
     12     -43.5006      1.00000
     13     -11.7955      1.00000
     14     -11.1267      1.00000
     15     -11.0559      1.00000
     16     -10.8834      1.00000
     17       1.0782      1.00000
     18       1.1123      1.00000
     19       1.5014      1.00000
     20       1.7868      1.00000
     21       2.3944      1.00000
     22       2.5713      1.00000
     23       2.6758      1.00000
     24       2.7544      1.00000
     25       2.8220      1.00000
     26       3.1874      1.00000
     27       3.5859      1.00000
     28       3.6826      1.00000
     29       4.8855      1.00000
     30       5.1465      1.00000
     31       5.3038      1.00000
     32       5.3860      1.00000
     33       5.5229      1.00000
     34       5.6056      1.00000
     35       5.6238      1.00000
     36       5.6895      1.00000
     37       6.7320      1.00000
     38       6.8445      1.00000
     39       7.6409      1.00000
     40       8.1979      1.00000
     41       8.3299      0.99966
     42       8.5123      0.03908
     43       8.6213      0.00000
     44       9.0379      0.00000
     45       9.0859      0.00000
     46       9.4636      0.00000
     47       9.9944      0.00000
     48      10.0988      0.00000

 k-point     9 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5828      1.00000
      2     -47.5809      1.00000
      3     -47.5020      1.00000
      4     -47.5001      1.00000
      5     -47.3530      1.00000
      6     -47.3472      1.00000
      7     -43.5751      1.00000
      8     -43.5749      1.00000
      9     -43.5543      1.00000
     10     -43.5536      1.00000
     11     -43.5049      1.00000
     12     -43.5006      1.00000
     13     -11.7955      1.00000
     14     -11.1267      1.00000
     15     -11.0559      1.00000
     16     -10.8834      1.00000
     17       1.0782      1.00000
     18       1.1123      1.00000
     19       1.5013      1.00000
     20       1.7868      1.00000
     21       2.3943      1.00000
     22       2.5713      1.00000
     23       2.6758      1.00000
     24       2.7544      1.00000
     25       2.8220      1.00000
     26       3.1875      1.00000
     27       3.5860      1.00000
     28       3.6826      1.00000
     29       4.8855      1.00000
     30       5.1465      1.00000
     31       5.3039      1.00000
     32       5.3860      1.00000
     33       5.5229      1.00000
     34       5.6056      1.00000
     35       5.6238      1.00000
     36       5.6896      1.00000
     37       6.7321      1.00000
     38       6.8443      1.00000
     39       7.6409      1.00000
     40       8.1983      1.00000
     41       8.3296      0.99967
     42       8.5127      0.03817
     43       8.6208      0.00000
     44       9.0379      0.00000
     45       9.0853      0.00000
     46       9.4630      0.00000
     47       9.9950      0.00000
     48      10.0994      0.00000

 k-point    10 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -47.5846      1.00000
      2     -47.5797      1.00000
      3     -47.5034      1.00000
      4     -47.4985      1.00000
      5     -47.3526      1.00000
      6     -47.3471      1.00000
      7     -43.5812      1.00000
      8     -43.5690      1.00000
      9     -43.5600      1.00000
     10     -43.5484      1.00000
     11     -43.5040      1.00000
     12     -43.5007      1.00000
     13     -11.7921      1.00000
     14     -11.1655      1.00000
     15     -10.9747      1.00000
     16     -10.9295      1.00000
     17       0.9622      1.00000
     18       1.1907      1.00000
     19       1.5211      1.00000
     20       1.6559      1.00000
     21       2.5505      1.00000
     22       2.5869      1.00000
     23       2.6582      1.00000
     24       2.6786      1.00000
     25       3.0058      1.00000
     26       3.1371      1.00000
     27       3.6653      1.00000
     28       3.7202      1.00000
     29       4.8490      1.00000
     30       4.9139      1.00000
     31       5.1737      1.00000
     32       5.3781      1.00000
     33       5.4126      1.00000
     34       5.7084      1.00000
     35       5.7165      1.00000
     36       5.8428      1.00000
     37       6.6209      1.00000
     38       6.8040      1.00000
     39       7.9734      1.00000
     40       8.2075      1.00000
     41       8.3128      0.99995
     42       8.4333      0.68182
     43       8.5039      0.06384
     44       8.9783      0.00000
     45       9.3404      0.00000
     46       9.4369      0.00000
     47       9.9353      0.00000
     48       9.9743      0.00000

 k-point    11 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -47.5829      1.00000
      2     -47.5808      1.00000
      3     -47.5019      1.00000
      4     -47.5001      1.00000
      5     -47.3530      1.00000
      6     -47.3472      1.00000
      7     -43.5753      1.00000
      8     -43.5747      1.00000
      9     -43.5544      1.00000
     10     -43.5534      1.00000
     11     -43.5049      1.00000
     12     -43.5006      1.00000
     13     -11.7955      1.00000
     14     -11.1267      1.00000
     15     -11.0559      1.00000
     16     -10.8834      1.00000
     17       1.0782      1.00000
     18       1.1123      1.00000
     19       1.5014      1.00000
     20       1.7868      1.00000
     21       2.3944      1.00000
     22       2.5713      1.00000
     23       2.6758      1.00000
     24       2.7544      1.00000
     25       2.8220      1.00000
     26       3.1874      1.00000
     27       3.5859      1.00000
     28       3.6826      1.00000
     29       4.8855      1.00000
     30       5.1465      1.00000
     31       5.3038      1.00000
     32       5.3860      1.00000
     33       5.5229      1.00000
     34       5.6056      1.00000
     35       5.6238      1.00000
     36       5.6895      1.00000
     37       6.7320      1.00000
     38       6.8445      1.00000
     39       7.6409      1.00000
     40       8.1979      1.00000
     41       8.3299      0.99966
     42       8.5123      0.03908
     43       8.6213      0.00000
     44       9.0379      0.00000
     45       9.0859      0.00000
     46       9.4636      0.00000
     47       9.9944      0.00000
     48      10.0988      0.00000

 k-point    12 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -47.5836      1.00000
      2     -47.5807      1.00000
      3     -47.5024      1.00000
      4     -47.4994      1.00000
      5     -47.3526      1.00000
      6     -47.3471      1.00000
      7     -43.5812      1.00000
      8     -43.5683      1.00000
      9     -43.5614      1.00000
     10     -43.5479      1.00000
     11     -43.5040      1.00000
     12     -43.5007      1.00000
     13     -11.7921      1.00000
     14     -11.1655      1.00000
     15     -10.9747      1.00000
     16     -10.9295      1.00000
     17       0.9623      1.00000
     18       1.1906      1.00000
     19       1.5211      1.00000
     20       1.6559      1.00000
     21       2.5505      1.00000
     22       2.5870      1.00000
     23       2.6581      1.00000
     24       2.6786      1.00000
     25       3.0058      1.00000
     26       3.1372      1.00000
     27       3.6653      1.00000
     28       3.7201      1.00000
     29       4.8490      1.00000
     30       4.9136      1.00000
     31       5.1745      1.00000
     32       5.3781      1.00000
     33       5.4121      1.00000
     34       5.7081      1.00000
     35       5.7166      1.00000
     36       5.8431      1.00000
     37       6.6210      1.00000
     38       6.8040      1.00000
     39       7.9732      1.00000
     40       8.2077      1.00000
     41       8.3129      0.99995
     42       8.4326      0.68927
     43       8.5044      0.06215
     44       8.9786      0.00000
     45       9.3404      0.00000
     46       9.4367      0.00000
     47       9.9353      0.00000
     48       9.9743      0.00000

 k-point    13 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5828      1.00000
      2     -47.5809      1.00000
      3     -47.5020      1.00000
      4     -47.5001      1.00000
      5     -47.3530      1.00000
      6     -47.3472      1.00000
      7     -43.5751      1.00000
      8     -43.5749      1.00000
      9     -43.5543      1.00000
     10     -43.5536      1.00000
     11     -43.5049      1.00000
     12     -43.5006      1.00000
     13     -11.7955      1.00000
     14     -11.1267      1.00000
     15     -11.0559      1.00000
     16     -10.8834      1.00000
     17       1.0782      1.00000
     18       1.1123      1.00000
     19       1.5013      1.00000
     20       1.7868      1.00000
     21       2.3943      1.00000
     22       2.5713      1.00000
     23       2.6758      1.00000
     24       2.7544      1.00000
     25       2.8220      1.00000
     26       3.1875      1.00000
     27       3.5860      1.00000
     28       3.6826      1.00000
     29       4.8855      1.00000
     30       5.1465      1.00000
     31       5.3039      1.00000
     32       5.3860      1.00000
     33       5.5229      1.00000
     34       5.6056      1.00000
     35       5.6238      1.00000
     36       5.6896      1.00000
     37       6.7321      1.00000
     38       6.8443      1.00000
     39       7.6409      1.00000
     40       8.1983      1.00000
     41       8.3296      0.99967
     42       8.5127      0.03817
     43       8.6208      0.00000
     44       9.0379      0.00000
     45       9.0853      0.00000
     46       9.4630      0.00000
     47       9.9950      0.00000
     48      10.0994      0.00000

 k-point    14 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -47.5822      1.00000
      2     -47.5801      1.00000
      3     -47.5028      1.00000
      4     -47.5010      1.00000
      5     -47.3526      1.00000
      6     -47.3476      1.00000
      7     -43.5685      1.00000
      8     -43.5679      1.00000
      9     -43.5620      1.00000
     10     -43.5602      1.00000
     11     -43.5038      1.00000
     12     -43.5016      1.00000
     13     -11.4123      1.00000
     14     -11.4077      1.00000
     15     -10.9315      1.00000
     16     -10.9296      1.00000
     17       1.0933      1.00000
     18       1.0963      1.00000
     19       1.3252      1.00000
     20       1.3275      1.00000
     21       1.9633      1.00000
     22       1.9671      1.00000
     23       2.3617      1.00000
     24       2.3652      1.00000
     25       3.1342      1.00000
     26       3.1380      1.00000
     27       3.2177      1.00000
     28       3.2206      1.00000
     29       5.2599      1.00000
     30       5.2684      1.00000
     31       5.5381      1.00000
     32       5.5414      1.00000
     33       5.5692      1.00000
     34       5.5733      1.00000
     35       5.6977      1.00000
     36       5.7133      1.00000
     37       7.2614      1.00000
     38       7.2702      1.00000
     39       8.3428      0.99879
     40       8.3464      0.99832
     41       8.5629      0.00071
     42       8.5637      0.00065
     43       8.6368      0.00000
     44       8.6425      0.00000
     45       9.3253      0.00000
     46       9.3276      0.00000
     47      10.3777      0.00000
     48      10.3808      0.00000

 k-point    15 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -47.5828      1.00000
      2     -47.5809      1.00000
      3     -47.5019      1.00000
      4     -47.5000      1.00000
      5     -47.3532      1.00000
      6     -47.3474      1.00000
      7     -43.5751      1.00000
      8     -43.5749      1.00000
      9     -43.5543      1.00000
     10     -43.5536      1.00000
     11     -43.5053      1.00000
     12     -43.5009      1.00000
     13     -11.4933      1.00000
     14     -11.2836      1.00000
     15     -11.0592      1.00000
     16     -10.8448      1.00000
     17       1.0722      1.00000
     18       1.1611      1.00000
     19       1.2559      1.00000
     20       1.4741      1.00000
     21       1.9459      1.00000
     22       2.0405      1.00000
     23       2.0868      1.00000
     24       2.5569      1.00000
     25       2.9548      1.00000
     26       2.9659      1.00000
     27       3.2257      1.00000
     28       3.4280      1.00000
     29       4.8802      1.00000
     30       5.4271      1.00000
     31       5.5781      1.00000
     32       5.5940      1.00000
     33       5.6241      1.00000
     34       5.6766      1.00000
     35       5.8180      1.00000
     36       5.8243      1.00000
     37       7.2582      1.00000
     38       7.3292      1.00000
     39       7.6161      1.00000
     40       8.3097      0.99996
     41       8.4642      0.34423
     42       8.6445      0.00000
     43       8.7862      0.00000
     44       9.0389      0.00000
     45       9.0949      0.00000
     46       9.4776      0.00000
     47      10.2447      0.00000
     48      10.5885      0.00000

 k-point    16 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -47.5847      1.00000
      2     -47.5802      1.00000
      3     -47.5030      1.00000
      4     -47.4985      1.00000
      5     -47.3523      1.00000
      6     -47.3473      1.00000
      7     -43.5791      1.00000
      8     -43.5772      1.00000
      9     -43.5525      1.00000
     10     -43.5506      1.00000
     11     -43.5035      1.00000
     12     -43.5013      1.00000
     13     -11.4096      1.00000
     14     -11.4049      1.00000
     15     -10.9345      1.00000
     16     -10.9323      1.00000
     17       0.9511      1.00000
     18       0.9520      1.00000
     19       1.4786      1.00000
     20       1.4793      1.00000
     21       1.9895      1.00000
     22       1.9944      1.00000
     23       2.2956      1.00000
     24       2.2975      1.00000
     25       3.1799      1.00000
     26       3.1838      1.00000
     27       3.2829      1.00000
     28       3.2844      1.00000
     29       5.1002      1.00000
     30       5.1154      1.00000
     31       5.2234      1.00000
     32       5.2262      1.00000
     33       5.8281      1.00000
     34       5.8397      1.00000
     35       5.8806      1.00000
     36       5.8835      1.00000
     37       7.2209      1.00000
     38       7.2215      1.00000
     39       8.3278      0.99973
     40       8.3333      0.99952
     41       8.5168      0.02942
     42       8.5185      0.02636
     43       8.6495      0.00000
     44       8.6506      0.00000
     45       9.4324      0.00000
     46       9.4346      0.00000
     47      10.3163      0.00000
     48      10.3171      0.00000

 k-point    17 :      -0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -47.5829      1.00000
      2     -47.5808      1.00000
      3     -47.5019      1.00000
      4     -47.5001      1.00000
      5     -47.3532      1.00000
      6     -47.3474      1.00000
      7     -43.5753      1.00000
      8     -43.5747      1.00000
      9     -43.5544      1.00000
     10     -43.5534      1.00000
     11     -43.5053      1.00000
     12     -43.5009      1.00000
     13     -11.4933      1.00000
     14     -11.2836      1.00000
     15     -11.0592      1.00000
     16     -10.8448      1.00000
     17       1.0722      1.00000
     18       1.1612      1.00000
     19       1.2559      1.00000
     20       1.4742      1.00000
     21       1.9458      1.00000
     22       2.0405      1.00000
     23       2.0868      1.00000
     24       2.5570      1.00000
     25       2.9548      1.00000
     26       2.9658      1.00000
     27       3.2257      1.00000
     28       3.4278      1.00000
     29       4.8802      1.00000
     30       5.4271      1.00000
     31       5.5782      1.00000
     32       5.5940      1.00000
     33       5.6239      1.00000
     34       5.6765      1.00000
     35       5.8180      1.00000
     36       5.8242      1.00000
     37       7.2580      1.00000
     38       7.3295      1.00000
     39       7.6161      1.00000
     40       8.3092      0.99997
     41       8.4647      0.33902
     42       8.6440      0.00000
     43       8.7868      0.00000
     44       9.0389      0.00000
     45       9.0954      0.00000
     46       9.4781      0.00000
     47      10.2442      0.00000
     48      10.5880      0.00000

 k-point    18 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -47.5848      1.00000
      2     -47.5802      1.00000
      3     -47.5030      1.00000
      4     -47.4985      1.00000
      5     -47.3523      1.00000
      6     -47.3473      1.00000
      7     -43.5790      1.00000
      8     -43.5772      1.00000
      9     -43.5525      1.00000
     10     -43.5505      1.00000
     11     -43.5035      1.00000
     12     -43.5013      1.00000
     13     -11.4095      1.00000
     14     -11.4050      1.00000
     15     -10.9344      1.00000
     16     -10.9324      1.00000
     17       0.9506      1.00000
     18       0.9525      1.00000
     19       1.4788      1.00000
     20       1.4790      1.00000
     21       1.9896      1.00000
     22       1.9943      1.00000
     23       2.2962      1.00000
     24       2.2968      1.00000
     25       3.1804      1.00000
     26       3.1833      1.00000
     27       3.2830      1.00000
     28       3.2844      1.00000
     29       5.1013      1.00000
     30       5.1144      1.00000
     31       5.2248      1.00000
     32       5.2248      1.00000
     33       5.8270      1.00000
     34       5.8407      1.00000
     35       5.8811      1.00000
     36       5.8829      1.00000
     37       7.2201      1.00000
     38       7.2224      1.00000
     39       8.3289      0.99969
     40       8.3312      0.99961
     41       8.5158      0.03136
     42       8.5205      0.02315
     43       8.6496      0.00000
     44       8.6505      0.00000
     45       9.4332      0.00000
     46       9.4341      0.00000
     47      10.3163      0.00000
     48      10.3168      0.00000

 k-point    19 :       0.0000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -47.5821      1.00000
      2     -47.5802      1.00000
      3     -47.5029      1.00000
      4     -47.5009      1.00000
      5     -47.3526      1.00000
      6     -47.3476      1.00000
      7     -43.5687      1.00000
      8     -43.5677      1.00000
      9     -43.5618      1.00000
     10     -43.5604      1.00000
     11     -43.5038      1.00000
     12     -43.5016      1.00000
     13     -11.4123      1.00000
     14     -11.4076      1.00000
     15     -10.9316      1.00000
     16     -10.9295      1.00000
     17       1.0938      1.00000
     18       1.0958      1.00000
     19       1.3251      1.00000
     20       1.3275      1.00000
     21       1.9632      1.00000
     22       1.9672      1.00000
     23       2.3631      1.00000
     24       2.3638      1.00000
     25       3.1339      1.00000
     26       3.1382      1.00000
     27       3.2172      1.00000
     28       3.2213      1.00000
     29       5.2584      1.00000
     30       5.2698      1.00000
     31       5.5384      1.00000
     32       5.5411      1.00000
     33       5.5666      1.00000
     34       5.5761      1.00000
     35       5.6999      1.00000
     36       5.7112      1.00000
     37       7.2642      1.00000
     38       7.2674      1.00000
     39       8.3418      0.99890
     40       8.3485      0.99796
     41       8.5629      0.00070
     42       8.5637      0.00065
     43       8.6377      0.00000
     44       8.6404      0.00000
     45       9.3242      0.00000
     46       9.3273      0.00000
     47      10.3789      0.00000
     48      10.3808      0.00000

 k-point    20 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -47.5822      1.00000
      2     -47.5801      1.00000
      3     -47.5028      1.00000
      4     -47.5010      1.00000
      5     -47.3528      1.00000
      6     -47.3478      1.00000
      7     -43.5685      1.00000
      8     -43.5678      1.00000
      9     -43.5619      1.00000
     10     -43.5602      1.00000
     11     -43.5041      1.00000
     12     -43.5020      1.00000
     13     -11.2280      1.00000
     14     -11.2214      1.00000
     15     -11.0182      1.00000
     16     -11.0181      1.00000
     17       0.7697      1.00000
     18       0.7728      1.00000
     19       1.0051      1.00000
     20       1.0099      1.00000
     21       2.0248      1.00000
     22       2.0310      1.00000
     23       2.2820      1.00000
     24       2.2870      1.00000
     25       2.5188      1.00000
     26       2.5218      1.00000
     27       3.1311      1.00000
     28       3.1335      1.00000
     29       5.4708      1.00000
     30       5.4728      1.00000
     31       5.6256      1.00000
     32       5.6293      1.00000
     33       5.6635      1.00000
     34       5.6723      1.00000
     35       5.8281      1.00000
     36       5.8425      1.00000
     37       8.0161      1.00000
     38       8.0247      1.00000
     39       8.4739      0.24974
     40       8.4772      0.22088
     41       8.5570      0.00124
     42       8.5579      0.00114
     43       8.7998      0.00000
     44       8.8057      0.00000
     45       9.3354      0.00000
     46       9.3375      0.00000
     47      11.0512      0.00000
     48      11.0544      0.00000

 k-point    21 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -47.5821      1.00000
      2     -47.5802      1.00000
      3     -47.5029      1.00000
      4     -47.5009      1.00000
      5     -47.3528      1.00000
      6     -47.3478      1.00000
      7     -43.5687      1.00000
      8     -43.5676      1.00000
      9     -43.5618      1.00000
     10     -43.5604      1.00000
     11     -43.5041      1.00000
     12     -43.5020      1.00000
     13     -11.2280      1.00000
     14     -11.2213      1.00000
     15     -11.0183      1.00000
     16     -11.0181      1.00000
     17       0.7703      1.00000
     18       0.7721      1.00000
     19       1.0053      1.00000
     20       1.0096      1.00000
     21       2.0267      1.00000
     22       2.0291      1.00000
     23       2.2820      1.00000
     24       2.2871      1.00000
     25       2.5186      1.00000
     26       2.5220      1.00000
     27       3.1306      1.00000
     28       3.1343      1.00000
     29       5.4716      1.00000
     30       5.4720      1.00000
     31       5.6231      1.00000
     32       5.6319      1.00000
     33       5.6613      1.00000
     34       5.6744      1.00000
     35       5.8303      1.00000
     36       5.8404      1.00000
     37       8.0191      1.00000
     38       8.0217      1.00000
     39       8.4730      0.25779
     40       8.4792      0.20463
     41       8.5570      0.00123
     42       8.5579      0.00114
     43       8.8007      0.00000
     44       8.8037      0.00000
     45       9.3345      0.00000
     46       9.3372      0.00000
     47      11.0527      0.00000
     48      11.0542      0.00000

 k-point    22 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -47.5868      1.00000
      2     -47.5808      1.00000
      3     -47.5026      1.00000
      4     -47.4967      1.00000
      5     -47.3523      1.00000
      6     -47.3473      1.00000
      7     -43.5844      1.00000
      8     -43.5826      1.00000
      9     -43.5475      1.00000
     10     -43.5455      1.00000
     11     -43.5035      1.00000
     12     -43.5013      1.00000
     13     -11.2139      1.00000
     14     -11.2073      1.00000
     15     -11.0326      1.00000
     16     -11.0324      1.00000
     17       0.5735      1.00000
     18       0.5740      1.00000
     19       1.2353      1.00000
     20       1.2363      1.00000
     21       1.9594      1.00000
     22       1.9603      1.00000
     23       2.2270      1.00000
     24       2.2351      1.00000
     25       2.6581      1.00000
     26       2.6588      1.00000
     27       3.1693      1.00000
     28       3.1703      1.00000
     29       5.2514      1.00000
     30       5.2664      1.00000
     31       5.3030      1.00000
     32       5.3047      1.00000
     33       5.9982      1.00000
     34       6.0003      1.00000
     35       6.0076      1.00000
     36       6.0204      1.00000
     37       7.9384      1.00000
     38       7.9398      1.00000
     39       8.4055      0.89578
     40       8.4071      0.88749
     41       8.5669      0.00048
     42       8.5684      0.00041
     43       8.8125      0.00000
     44       8.8135      0.00000
     45       9.4728      0.00000
     46       9.4742      0.00000
     47      10.9813      0.00000
     48      10.9814      0.00000

 k-point    23 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5846      1.00000
      2     -47.5797      1.00000
      3     -47.5033      1.00000
      4     -47.4985      1.00000
      5     -47.3528      1.00000
      6     -47.3473      1.00000
      7     -43.5811      1.00000
      8     -43.5690      1.00000
      9     -43.5600      1.00000
     10     -43.5484      1.00000
     11     -43.5044      1.00000
     12     -43.5010      1.00000
     13     -11.6356      1.00000
     14     -11.1156      1.00000
     15     -11.0002      1.00000
     16     -10.9164      1.00000
     17       0.8330      1.00000
     18       0.9281      1.00000
     19       0.9949      1.00000
     20       1.7476      1.00000
     21       2.0074      1.00000
     22       2.1641      1.00000
     23       2.2715      1.00000
     24       2.5322      1.00000
     25       2.7896      1.00000
     26       3.1018      1.00000
     27       3.3138      1.00000
     28       3.4307      1.00000
     29       4.8894      1.00000
     30       5.2660      1.00000
     31       5.4331      1.00000
     32       5.5188      1.00000
     33       5.5461      1.00000
     34       5.6164      1.00000
     35       6.5153      1.00000
     36       6.7208      1.00000
     37       6.7816      1.00000
     38       6.8514      1.00000
     39       7.9456      1.00000
     40       8.3844      0.96819
     41       8.4032      0.90723
     42       8.5827      0.00009
     43       8.6158      0.00000
     44       8.9916      0.00000
     45       9.9338      0.00000
     46       9.9581      0.00000
     47      10.0310      0.00000
     48      10.1129      0.00000

 k-point    24 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5836      1.00000
      2     -47.5807      1.00000
      3     -47.5024      1.00000
      4     -47.4994      1.00000
      5     -47.3528      1.00000
      6     -47.3473      1.00000
      7     -43.5811      1.00000
      8     -43.5682      1.00000
      9     -43.5613      1.00000
     10     -43.5478      1.00000
     11     -43.5044      1.00000
     12     -43.5010      1.00000
     13     -11.6356      1.00000
     14     -11.1156      1.00000
     15     -11.0002      1.00000
     16     -10.9164      1.00000
     17       0.8330      1.00000
     18       0.9281      1.00000
     19       0.9948      1.00000
     20       1.7476      1.00000
     21       2.0074      1.00000
     22       2.1641      1.00000
     23       2.2715      1.00000
     24       2.5322      1.00000
     25       2.7897      1.00000
     26       3.1017      1.00000
     27       3.3139      1.00000
     28       3.4307      1.00000
     29       4.8894      1.00000
     30       5.2654      1.00000
     31       5.4352      1.00000
     32       5.5171      1.00000
     33       5.5460      1.00000
     34       5.6167      1.00000
     35       6.5154      1.00000
     36       6.7207      1.00000
     37       6.7816      1.00000
     38       6.8514      1.00000
     39       7.9455      1.00000
     40       8.3845      0.96801
     41       8.4031      0.90770
     42       8.5832      0.00008
     43       8.6152      0.00000
     44       8.9918      0.00000
     45       9.9338      0.00000
     46       9.9581      0.00000
     47      10.0311      0.00000
     48      10.1128      0.00000

 k-point    25 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5836      1.00000
      2     -47.5807      1.00000
      3     -47.5024      1.00000
      4     -47.4994      1.00000
      5     -47.3528      1.00000
      6     -47.3473      1.00000
      7     -43.5811      1.00000
      8     -43.5682      1.00000
      9     -43.5613      1.00000
     10     -43.5478      1.00000
     11     -43.5044      1.00000
     12     -43.5010      1.00000
     13     -11.6356      1.00000
     14     -11.1156      1.00000
     15     -11.0002      1.00000
     16     -10.9164      1.00000
     17       0.8330      1.00000
     18       0.9281      1.00000
     19       0.9948      1.00000
     20       1.7476      1.00000
     21       2.0074      1.00000
     22       2.1641      1.00000
     23       2.2715      1.00000
     24       2.5322      1.00000
     25       2.7897      1.00000
     26       3.1017      1.00000
     27       3.3139      1.00000
     28       3.4307      1.00000
     29       4.8894      1.00000
     30       5.2654      1.00000
     31       5.4352      1.00000
     32       5.5171      1.00000
     33       5.5460      1.00000
     34       5.6167      1.00000
     35       6.5154      1.00000
     36       6.7207      1.00000
     37       6.7816      1.00000
     38       6.8514      1.00000
     39       7.9455      1.00000
     40       8.3845      0.96801
     41       8.4031      0.90770
     42       8.5832      0.00008
     43       8.6152      0.00000
     44       8.9918      0.00000
     45       9.9338      0.00000
     46       9.9581      0.00000
     47      10.0311      0.00000
     48      10.1128      0.00000

 k-point    26 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5846      1.00000
      2     -47.5797      1.00000
      3     -47.5033      1.00000
      4     -47.4985      1.00000
      5     -47.3528      1.00000
      6     -47.3473      1.00000
      7     -43.5811      1.00000
      8     -43.5690      1.00000
      9     -43.5600      1.00000
     10     -43.5484      1.00000
     11     -43.5044      1.00000
     12     -43.5010      1.00000
     13     -11.6356      1.00000
     14     -11.1156      1.00000
     15     -11.0002      1.00000
     16     -10.9164      1.00000
     17       0.8330      1.00000
     18       0.9281      1.00000
     19       0.9949      1.00000
     20       1.7476      1.00000
     21       2.0074      1.00000
     22       2.1641      1.00000
     23       2.2715      1.00000
     24       2.5322      1.00000
     25       2.7896      1.00000
     26       3.1018      1.00000
     27       3.3138      1.00000
     28       3.4307      1.00000
     29       4.8894      1.00000
     30       5.2660      1.00000
     31       5.4331      1.00000
     32       5.5188      1.00000
     33       5.5462      1.00000
     34       5.6164      1.00000
     35       6.5153      1.00000
     36       6.7208      1.00000
     37       6.7816      1.00000
     38       6.8514      1.00000
     39       7.9456      1.00000
     40       8.3844      0.96819
     41       8.4032      0.90723
     42       8.5827      0.00009
     43       8.6158      0.00000
     44       8.9916      0.00000
     45       9.9338      0.00000
     46       9.9581      0.00000
     47      10.0310      0.00000
     48      10.1129      0.00000

 k-point    27 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5848      1.00000
      2     -47.5802      1.00000
      3     -47.5030      1.00000
      4     -47.4985      1.00000
      5     -47.3526      1.00000
      6     -47.3475      1.00000
      7     -43.5790      1.00000
      8     -43.5772      1.00000
      9     -43.5525      1.00000
     10     -43.5505      1.00000
     11     -43.5038      1.00000
     12     -43.5016      1.00000
     13     -11.3044      1.00000
     14     -11.2994      1.00000
     15     -10.9342      1.00000
     16     -10.9327      1.00000
     17       0.6041      1.00000
     18       0.6045      1.00000
     19       0.9295      1.00000
     20       0.9315      1.00000
     21       2.0068      1.00000
     22       2.0102      1.00000
     23       2.1852      1.00000
     24       2.1895      1.00000
     25       2.9953      1.00000
     26       2.9978      1.00000
     27       3.0417      1.00000
     28       3.0454      1.00000
     29       5.3355      1.00000
     30       5.3372      1.00000
     31       5.3972      1.00000
     32       5.4080      1.00000
     33       5.7582      1.00000
     34       5.7728      1.00000
     35       6.7399      1.00000
     36       6.7431      1.00000
     37       7.3012      1.00000
     38       7.3085      1.00000
     39       8.5267      0.01502
     40       8.5291      0.01261
     41       8.6386      0.00000
     42       8.6414      0.00000
     43       8.6751      0.00000
     44       8.6786      0.00000
     45      10.0355      0.00000
     46      10.0374      0.00000
     47      10.4628      0.00000
     48      10.4656      0.00000

 k-point    28 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -47.5846      1.00000
      2     -47.5797      1.00000
      3     -47.5033      1.00000
      4     -47.4985      1.00000
      5     -47.3530      1.00000
      6     -47.3476      1.00000
      7     -43.5811      1.00000
      8     -43.5689      1.00000
      9     -43.5600      1.00000
     10     -43.5484      1.00000
     11     -43.5047      1.00000
     12     -43.5013      1.00000
     13     -11.3774      1.00000
     14     -11.1720      1.00000
     15     -11.0645      1.00000
     16     -10.8565      1.00000
     17       0.5932      1.00000
     18       0.7273      1.00000
     19       0.8283      1.00000
     20       0.9918      1.00000
     21       1.8727      1.00000
     22       2.0724      1.00000
     23       2.1481      1.00000
     24       2.3601      1.00000
     25       2.5173      1.00000
     26       3.0242      1.00000
     27       3.1515      1.00000
     28       3.2446      1.00000
     29       4.8879      1.00000
     30       5.5497      1.00000
     31       5.6092      1.00000
     32       5.6832      1.00000
     33       5.7931      1.00000
     34       5.8027      1.00000
     35       6.3641      1.00000
     36       6.6322      1.00000
     37       7.4715      1.00000
     38       7.5472      1.00000
     39       7.9248      1.00000
     40       8.5178      0.02759
     41       8.5584      0.00109
     42       8.7104      0.00000
     43       8.7910      0.00000
     44       8.9958      0.00000
     45       9.9320      0.00000
     46       9.9325      0.00000
     47      10.4158      0.00000
     48      10.7111      0.00000

 k-point    29 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -47.5847      1.00000
      2     -47.5802      1.00000
      3     -47.5030      1.00000
      4     -47.4985      1.00000
      5     -47.3526      1.00000
      6     -47.3475      1.00000
      7     -43.5790      1.00000
      8     -43.5771      1.00000
      9     -43.5525      1.00000
     10     -43.5505      1.00000
     11     -43.5038      1.00000
     12     -43.5016      1.00000
     13     -11.3045      1.00000
     14     -11.2994      1.00000
     15     -10.9343      1.00000
     16     -10.9326      1.00000
     17       0.6042      1.00000
     18       0.6043      1.00000
     19       0.9294      1.00000
     20       0.9316      1.00000
     21       2.0061      1.00000
     22       2.0109      1.00000
     23       2.1865      1.00000
     24       2.1881      1.00000
     25       2.9947      1.00000
     26       2.9986      1.00000
     27       3.0418      1.00000
     28       3.0452      1.00000
     29       5.3357      1.00000
     30       5.3370      1.00000
     31       5.3958      1.00000
     32       5.4093      1.00000
     33       5.7597      1.00000
     34       5.7713      1.00000
     35       6.7374      1.00000
     36       6.7457      1.00000
     37       7.3034      1.00000
     38       7.3063      1.00000
     39       8.5258      0.01609
     40       8.5311      0.01087
     41       8.6389      0.00000
     42       8.6405      0.00000
     43       8.6757      0.00000
     44       8.6773      0.00000
     45      10.0340      0.00000
     46      10.0375      0.00000
     47      10.4636      0.00000
     48      10.4662      0.00000

 k-point    30 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1     -47.5836      1.00000
      2     -47.5807      1.00000
      3     -47.5023      1.00000
      4     -47.4994      1.00000
      5     -47.3530      1.00000
      6     -47.3476      1.00000
      7     -43.5811      1.00000
      8     -43.5682      1.00000
      9     -43.5613      1.00000
     10     -43.5478      1.00000
     11     -43.5047      1.00000
     12     -43.5013      1.00000
     13     -11.3774      1.00000
     14     -11.1720      1.00000
     15     -11.0645      1.00000
     16     -10.8565      1.00000
     17       0.5932      1.00000
     18       0.7273      1.00000
     19       0.8283      1.00000
     20       0.9918      1.00000
     21       1.8727      1.00000
     22       2.0724      1.00000
     23       2.1480      1.00000
     24       2.3601      1.00000
     25       2.5173      1.00000
     26       3.0241      1.00000
     27       3.1517      1.00000
     28       3.2446      1.00000
     29       4.8880      1.00000
     30       5.5496      1.00000
     31       5.6081      1.00000
     32       5.6849      1.00000
     33       5.7918      1.00000
     34       5.8033      1.00000
     35       6.3641      1.00000
     36       6.6321      1.00000
     37       7.4715      1.00000
     38       7.5472      1.00000
     39       7.9247      1.00000
     40       8.5177      0.02782
     41       8.5584      0.00109
     42       8.7110      0.00000
     43       8.7906      0.00000
     44       8.9959      0.00000
     45       9.9320      0.00000
     46       9.9325      0.00000
     47      10.4160      0.00000
     48      10.7111      0.00000

 k-point    31 :      -0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -47.5847      1.00000
      2     -47.5802      1.00000
      3     -47.5030      1.00000
      4     -47.4985      1.00000
      5     -47.3526      1.00000
      6     -47.3475      1.00000
      7     -43.5790      1.00000
      8     -43.5771      1.00000
      9     -43.5525      1.00000
     10     -43.5505      1.00000
     11     -43.5038      1.00000
     12     -43.5016      1.00000
     13     -11.3045      1.00000
     14     -11.2994      1.00000
     15     -10.9343      1.00000
     16     -10.9326      1.00000
     17       0.6042      1.00000
     18       0.6043      1.00000
     19       0.9294      1.00000
     20       0.9316      1.00000
     21       2.0061      1.00000
     22       2.0109      1.00000
     23       2.1865      1.00000
     24       2.1881      1.00000
     25       2.9947      1.00000
     26       2.9986      1.00000
     27       3.0418      1.00000
     28       3.0452      1.00000
     29       5.3357      1.00000
     30       5.3370      1.00000
     31       5.3958      1.00000
     32       5.4093      1.00000
     33       5.7597      1.00000
     34       5.7713      1.00000
     35       6.7374      1.00000
     36       6.7457      1.00000
     37       7.3034      1.00000
     38       7.3063      1.00000
     39       8.5258      0.01609
     40       8.5311      0.01087
     41       8.6389      0.00000
     42       8.6405      0.00000
     43       8.6757      0.00000
     44       8.6773      0.00000
     45      10.0340      0.00000
     46      10.0375      0.00000
     47      10.4636      0.00000
     48      10.4662      0.00000

 k-point    32 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.5848      1.00000
      2     -47.5802      1.00000
      3     -47.5030      1.00000
      4     -47.4985      1.00000
      5     -47.3526      1.00000
      6     -47.3475      1.00000
      7     -43.5790      1.00000
      8     -43.5772      1.00000
      9     -43.5525      1.00000
     10     -43.5505      1.00000
     11     -43.5038      1.00000
     12     -43.5016      1.00000
     13     -11.3044      1.00000
     14     -11.2994      1.00000
     15     -10.9342      1.00000
     16     -10.9327      1.00000
     17       0.6041      1.00000
     18       0.6045      1.00000
     19       0.9295      1.00000
     20       0.9315      1.00000
     21       2.0068      1.00000
     22       2.0102      1.00000
     23       2.1852      1.00000
     24       2.1895      1.00000
     25       2.9953      1.00000
     26       2.9978      1.00000
     27       3.0417      1.00000
     28       3.0454      1.00000
     29       5.3355      1.00000
     30       5.3372      1.00000
     31       5.3972      1.00000
     32       5.4080      1.00000
     33       5.7582      1.00000
     34       5.7728      1.00000
     35       6.7399      1.00000
     36       6.7431      1.00000
     37       7.3012      1.00000
     38       7.3085      1.00000
     39       8.5267      0.01502
     40       8.5291      0.01261
     41       8.6386      0.00000
     42       8.6414      0.00000
     43       8.6751      0.00000
     44       8.6786      0.00000
     45      10.0355      0.00000
     46      10.0374      0.00000
     47      10.4628      0.00000
     48      10.4656      0.00000

 k-point    33 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -47.5848      1.00000
      2     -47.5802      1.00000
      3     -47.5030      1.00000
      4     -47.4985      1.00000
      5     -47.3528      1.00000
      6     -47.3478      1.00000
      7     -43.5789      1.00000
      8     -43.5771      1.00000
      9     -43.5525      1.00000
     10     -43.5505      1.00000
     11     -43.5041      1.00000
     12     -43.5019      1.00000
     13     -11.1680      1.00000
     14     -11.1613      1.00000
     15     -10.9636      1.00000
     16     -10.9634      1.00000
     17       0.2985      1.00000
     18       0.2999      1.00000
     19       0.4714      1.00000
     20       0.4756      1.00000
     21       1.9693      1.00000
     22       1.9750      1.00000
     23       2.0467      1.00000
     24       2.0501      1.00000
     25       2.7753      1.00000
     26       2.7785      1.00000
     27       3.0414      1.00000
     28       3.0442      1.00000
     29       5.3529      1.00000
     30       5.3541      1.00000
     31       5.6739      1.00000
     32       5.6842      1.00000
     33       5.8633      1.00000
     34       5.8773      1.00000
     35       6.8467      1.00000
     36       6.8497      1.00000
     37       7.9785      1.00000
     38       7.9855      1.00000
     39       8.6453      0.00000
     40       8.6462      0.00000
     41       8.6992      0.00000
     42       8.7013      0.00000
     43       8.8312      0.00000
     44       8.8369      0.00000
     45      10.1598      0.00000
     46      10.1618      0.00000
     47      11.0586      0.00000
     48      11.0616      0.00000

 k-point    34 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1     -47.5848      1.00000
      2     -47.5802      1.00000
      3     -47.5030      1.00000
      4     -47.4985      1.00000
      5     -47.3528      1.00000
      6     -47.3478      1.00000
      7     -43.5789      1.00000
      8     -43.5771      1.00000
      9     -43.5525      1.00000
     10     -43.5505      1.00000
     11     -43.5041      1.00000
     12     -43.5019      1.00000
     13     -11.1680      1.00000
     14     -11.1613      1.00000
     15     -10.9636      1.00000
     16     -10.9634      1.00000
     17       0.2989      1.00000
     18       0.2995      1.00000
     19       0.4715      1.00000
     20       0.4755      1.00000
     21       1.9711      1.00000
     22       1.9731      1.00000
     23       2.0458      1.00000
     24       2.0510      1.00000
     25       2.7755      1.00000
     26       2.7782      1.00000
     27       3.0411      1.00000
     28       3.0448      1.00000
     29       5.3534      1.00000
     30       5.3536      1.00000
     31       5.6724      1.00000
     32       5.6857      1.00000
     33       5.8648      1.00000
     34       5.8759      1.00000
     35       6.8451      1.00000
     36       6.8515      1.00000
     37       7.9816      1.00000
     38       7.9824      1.00000
     39       8.6452      0.00000
     40       8.6462      0.00000
     41       8.6982      0.00000
     42       8.7032      0.00000
     43       8.8322      0.00000
     44       8.8349      0.00000
     45      10.1592      0.00000
     46      10.1613      0.00000
     47      11.0600      0.00000
     48      11.0614      0.00000

 k-point    35 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -47.5868      1.00000
      2     -47.5809      1.00000
      3     -47.5026      1.00000
      4     -47.4967      1.00000
      5     -47.3526      1.00000
      6     -47.3475      1.00000
      7     -43.5843      1.00000
      8     -43.5825      1.00000
      9     -43.5475      1.00000
     10     -43.5455      1.00000
     11     -43.5037      1.00000
     12     -43.5016      1.00000
     13     -11.1607      1.00000
     14     -11.1541      1.00000
     15     -10.9710      1.00000
     16     -10.9708      1.00000
     17       0.2296      1.00000
     18       0.2300      1.00000
     19       0.5213      1.00000
     20       0.5248      1.00000
     21       1.9244      1.00000
     22       1.9253      1.00000
     23       2.1772      1.00000
     24       2.1789      1.00000
     25       2.7461      1.00000
     26       2.7509      1.00000
     27       3.0128      1.00000
     28       3.0149      1.00000
     29       5.4533      1.00000
     30       5.4536      1.00000
     31       5.4873      1.00000
     32       5.5012      1.00000
     33       5.9041      1.00000
     34       5.9170      1.00000
     35       6.9904      1.00000
     36       6.9936      1.00000
     37       7.7940      1.00000
     38       7.7955      1.00000
     39       8.6895      0.00000
     40       8.6910      0.00000
     41       8.7304      0.00000
     42       8.7323      0.00000
     43       8.8367      0.00000
     44       8.8377      0.00000
     45      10.2287      0.00000
     46      10.2295      0.00000
     47      10.9858      0.00000
     48      10.9860      0.00000

 k-point    36 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -47.5868      1.00000
      2     -47.5809      1.00000
      3     -47.5026      1.00000
      4     -47.4967      1.00000
      5     -47.3529      1.00000
      6     -47.3478      1.00000
      7     -43.5842      1.00000
      8     -43.5824      1.00000
      9     -43.5475      1.00000
     10     -43.5455      1.00000
     11     -43.5040      1.00000
     12     -43.5019      1.00000
     13     -11.1067      1.00000
     14     -11.1000      1.00000
     15     -10.9079      1.00000
     16     -10.9078      1.00000
     17      -0.1317      1.00000
     18      -0.1314      1.00000
     19       0.0638      1.00000
     20       0.0676      1.00000
     21       1.8900      1.00000
     22       1.8909      1.00000
     23       1.9269      1.00000
     24       1.9289      1.00000
     25       2.8805      1.00000
     26       2.8832      1.00000
     27       2.9603      1.00000
     28       2.9639      1.00000
     29       5.4781      1.00000
     30       5.4787      1.00000
     31       5.7003      1.00000
     32       5.7131      1.00000
     33       5.9503      1.00000
     34       5.9633      1.00000
     35       7.7138      1.00000
     36       7.7154      1.00000
     37       8.0166      1.00000
     38       8.0198      1.00000
     39       8.8464      0.00000
     40       8.8473      0.00000
     41       8.8975      0.00000
     42       8.8995      0.00000
     43       8.9147      0.00000
     44       8.9171      0.00000
     45      10.9907      0.00000
     46      10.9908      0.00000
     47      11.0884      0.00000
     48      11.0894      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
-46.935   0.000   0.000   8.409  -0.000  -0.000  -0.000   0.000
  0.000 -47.092  -0.007  -0.000   8.471   0.003  -0.000  -0.000
  0.000  -0.007 -47.088  -0.000   0.003   8.470  -0.000  -0.000
  8.409  -0.000  -0.000   5.479   0.000   0.000   0.000  -0.000
 -0.000   8.471   0.003   0.000   5.462  -0.001   0.000   0.000
 -0.000   0.003   8.470   0.000  -0.001   5.462   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -3.731  -0.009
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.009  -3.735
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -4.222  -0.008
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.008  -4.225
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
-44.026  -0.000   0.000   7.190   0.000  -0.000  -0.000   0.000
 -0.000 -44.082  -0.003   0.000   7.210   0.001   0.000  -0.000
  0.000  -0.003 -44.081  -0.000   0.001   7.210  -0.000   0.000
  7.190   0.000  -0.000   5.842  -0.000   0.000   0.000  -0.000
  0.000   7.210   0.001  -0.000   5.836  -0.000  -0.000   0.000
 -0.000   0.001   7.210   0.000  -0.000   5.837   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -1.483   0.004
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.004  -1.483
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -2.008   0.004
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.004  -2.008
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  1.995   0.000   0.000  -0.019   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   1.995  -0.000   0.000  -0.021  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   1.995   0.000  -0.000  -0.021   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.019   0.000   0.000   0.121  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.021  -0.000  -0.000   0.122   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.021  -0.000   0.000   0.122  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   4.206  -0.010   0.000   0.000   0.000  -2.244  -0.002  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.010   4.204  -0.000   0.000   0.000  -0.002  -2.244   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   8.314  -0.000   0.058  -0.000   0.000  -6.471   0.001  -0.049
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   3.953   0.000   0.000   0.000   0.000  -2.172   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.058   0.000   8.379  -0.000  -0.000  -0.049   0.001  -6.527
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -2.244  -0.002  -0.000   0.000  -0.000   1.753   0.003   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -2.244   0.000   0.000  -0.000   0.003   1.753  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -6.471   0.000  -0.049   0.000  -0.000   5.837  -0.001   0.039
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.001  -2.172   0.001  -0.000  -0.000  -0.001   1.746  -0.001
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.049   0.000  -6.527   0.000   0.000   0.039  -0.001   5.881
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.028  -0.003  -0.047  -0.000  -0.000   0.016   0.001   0.028
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.006   0.001   0.010   0.000   0.000  -0.003  -0.000  -0.004
 total augmentation occupancy for first ion, spin component:            2
 -0.003   0.000   0.000  -0.011   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.003  -0.000   0.000  -0.011  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.003   0.000  -0.000  -0.011  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.011   0.000   0.000   0.016  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.011  -0.000  -0.000   0.014   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.011  -0.000   0.000   0.014  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   2.645   0.027   0.000  -0.000  -0.000  -1.268  -0.009  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.027   2.649   0.000  -0.000  -0.000  -0.009  -1.269   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   5.896  -0.000   0.023  -0.000   0.000  -3.437  -0.001  -0.019
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   3.086  -0.001   0.000   0.000  -0.000  -1.425   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.023  -0.001   5.921   0.000  -0.000  -0.019  -0.001  -3.457
  0.000   0.000   0.000   0.000  -0.000   0.000  -1.268  -0.009  -0.000   0.000   0.000   0.551   0.004   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.009  -1.269   0.000   0.000  -0.000   0.004   0.552  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -3.437  -0.000  -0.019   0.000  -0.000   1.981   0.000   0.020
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.001  -1.425  -0.001  -0.000  -0.000   0.000   0.556   0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.019   0.000  -3.457  -0.000   0.000   0.020   0.001   2.003
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.026  -0.002  -0.043  -0.000  -0.000   0.016   0.001   0.026
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.006   0.001   0.010   0.000   0.000  -0.003  -0.000  -0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.220   6.223   5.983  12.426
    2        0.220   6.223   5.978  12.421
    3        0.220   6.223   5.966  12.409
    4        0.220   6.223   5.971  12.414
    5        1.557   3.426   0.000   4.983
    6        1.557   3.426   0.000   4.983
    7        1.557   3.427   0.000   4.984
    8        1.557   3.427   0.000   4.984
--------------------------------------------------
tot          7.107  38.599  23.899  69.604



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.026   0.027   3.482   3.535
    2       -0.026  -0.027  -3.487  -3.540
    3        0.026   0.027   3.499   3.551
    4       -0.026  -0.027  -3.494  -3.546
    5       -0.010  -0.096   0.000  -0.106
    6        0.010   0.097   0.000   0.107
    7       -0.010  -0.097   0.000  -0.107
    8        0.010   0.097   0.000   0.107
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time      0.4114: real time      0.4110
    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      2.0147: real time      2.0133
    STRESS:  cpu time      2.5364: real time      2.5345
    FORCOR:  cpu time      0.0106: real time      0.0106
    FORHAR:  cpu time      0.0021: real time      0.0020
    MIXING:  cpu time      0.0260: real time      0.0260
    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   444.19701   444.19701   444.19701
  Ewald   -2764.14897 -2764.14897 -2764.14897    -0.00000     0.00000     0.00000
  Hartree   934.49935   941.08243   934.53860     0.00002     0.00024     0.00860
  E(xc)    -482.23824  -482.32177  -482.23867     0.00000    -0.00000    -0.00006
  Local     412.09232   396.26701   412.00106    -0.00006    -0.00062    -0.02243
  n-local  -218.10286  -218.42126  -218.10668    -0.00002    -0.00002    -0.00167
  augment   591.84439   598.59107   591.86962     0.00005     0.00017     0.00905
  Kinetic  1080.00034  1086.81219  1080.02721     0.00003     0.00016     0.00677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.85666     2.05772    -1.86082     0.00001    -0.00008     0.00026
  in kB     -36.64195    40.60992   -36.72408     0.00029    -0.00155     0.00510
  external pressure =      -10.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       81.18
      direct lattice vectors                 reciprocal lattice vectors
     4.330000000  0.000000000  0.000000000     0.230946882  0.000000000  0.000000000
     0.000000000  4.330000000  0.000000000     0.000000000  0.230946882  0.000000000
     0.000000000  0.000000000  4.330000000     0.000000000  0.000000000  0.230946882

  length of vectors
     4.330000000  4.330000000  4.330000000     0.230946882  0.230946882  0.230946882


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.278E-05 -.135E-05 0.674E-07   0.574E-14 -.354E-13 -.140E-13   0.102E-05 -.156E-05 -.316E-06   -.382E-05 0.294E-05 0.874E-06
   -.335E-05 -.106E-05 0.647E-06   0.101E-13 -.730E-14 -.142E-13   -.228E-05 -.221E-05 0.881E-06   0.569E-05 0.334E-05 -.154E-05
   -.731E-06 -.183E-06 0.361E-05   0.237E-13 -.232E-13 -.179E-13   0.749E-06 0.103E-05 0.271E-05   -.282E-07 -.910E-06 -.588E-05
   0.504E-06 -.203E-05 0.213E-05   -.832E-14 0.489E-14 -.181E-13   -.273E-06 -.332E-05 0.252E-05   -.152E-06 0.550E-05 -.461E-05
   0.277E-07 0.454E-06 0.526E-06   -.184E-14 0.215E-13 0.190E-13   0.282E-08 -.396E-07 0.126E-06   -.809E-07 -.448E-06 -.671E-06
   -.906E-06 -.457E-06 0.779E-06   -.141E-13 0.141E-13 0.190E-13   -.389E-06 -.978E-08 0.229E-06   0.131E-05 0.478E-06 -.101E-05
   0.691E-06 -.113E-05 0.162E-06   -.108E-13 0.182E-13 0.141E-13   0.218E-06 -.161E-06 -.223E-08   -.854E-06 0.134E-05 -.178E-06
   0.771E-06 0.181E-05 -.589E-06   -.736E-14 0.108E-13 0.141E-13   0.312E-06 0.567E-06 -.216E-06   -.113E-05 -.241E-05 0.771E-06
 -----------------------------------------------------------------------------------------------
   -.213E-06 -.395E-05 0.734E-05   -.282E-14 0.354E-14 0.189E-14   -.635E-06 -.570E-05 0.593E-05   0.928E-06 0.983E-05 -.122E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.000000
      2.16500      2.16500      0.00000         0.000000      0.000000     -0.000000
      2.16500      0.00000      2.16500        -0.000000     -0.000000      0.000000
      0.00000      2.16500      2.16500         0.000000      0.000000     -0.000000
      2.16500      2.16500      2.16500        -0.000000     -0.000000     -0.000000
      0.00000      0.00000      2.16500         0.000000     -0.000000     -0.000000
      0.00000      2.16500      0.00000         0.000000      0.000000     -0.000000
      2.16500      0.00000      0.00000        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -58.91808545 eV

  energy  without entropy=      -58.90633304  energy(sigma->0) =      -58.91220924
 


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


    POTLOK:  cpu time      1.1896: real time      1.1886


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


     LOOP+:  cpu time    572.6141: real time    572.1660
    4ORBIT:  cpu time      0.0000: real time      0.0003



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.220   6.223   5.983  12.426
    2        0.220   6.223   5.978  12.421
    3        0.220   6.223   5.966  12.409
    4        0.220   6.223   5.971  12.414
    5        1.557   3.426   0.000   4.983
    6        1.557   3.426   0.000   4.983
    7        1.557   3.427   0.000   4.984
    8        1.557   3.427   0.000   4.984
--------------------------------------------------
tot          7.107  38.599  23.899  69.604



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.026   0.027   3.482   3.535
    2       -0.026  -0.027  -3.487  -3.540
    3        0.026   0.027   3.499   3.551
    4       -0.026  -0.027  -3.494  -3.546
    5       -0.010  -0.096   0.000  -0.106
    6        0.010   0.097   0.000   0.107
    7       -0.010  -0.097   0.000  -0.107
    8        0.010   0.097   0.000   0.107
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 

 total amount of memory used by VASP MPI-rank0   218831. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      23846. kBytes
   fftplans                                :       9204. kBytes
   grid                                    :      24150. kBytes
   one-center                              :        248. kBytes
   wavefun                                 :     131383. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      574.943
                            User time (sec):      573.447
                          System time (sec):        1.496
                         Elapsed time (sec):      574.812
  
                   Maximum memory used (kb):     1686924.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       459917
                          Major page faults:          154
                 Voluntary context switches:        19019
