 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  15:10:27
 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 = Pt-clean small OER teaching
   ENCUT = 520
   EDIFF = 1e-6
   EDIFFG = -.02
   PREC = Accurate
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   NSW = 100
   IBRION = 2
   ISIF = 2
   POTIM = .3
   ISTART = 0
   ICHARG = 2
   LWAVE = .TRUE.
   LCHARG = .FALSE.
   LH5 = .FALSE.
   ISMEAR = 0
   SIGMA = .05
   ALGO = Normal
   NELM = 160
   ISPIN = 2
   MAGMOM = 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
   NBANDS = 112
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = .5 .5 .5

 POTCAR:    PAW_PBE Pt 04Feb2005                  
 POTCAR:    PAW_PBE Pt 04Feb2005                  
   SHA256 =  3ed90460adef76debcff1cfb73ee1349b515b1a3db03439735b44de3a8db7dc8 Pt/POTCAR             
   COPYR  = (c) Copyright 04Feb2005 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 =Pt: s1d9                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   729.1176 eV,   53.5886 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Pt 04Feb2005                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.330    partial core radius                                                         
   POMASS =  195.080; ZVAL   =   10.000    mass and valenz                                          
   RCORE  =    2.600    outmost cutoff radius                                                       
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)                               
   ENMAX  =  230.283; ENMIN  =  172.712 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  358.966                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.658    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.761    radius for radial grids                                                     
   RDEPT  =    2.203    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   16 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -78401.1885   2.0000                                                             
     2  0  0.50    -13770.7750   2.0000                                                             
     2  1  1.50    -11931.0468   6.0000                                                             
     3  0  0.50     -3234.7234   2.0000                                                             
     3  1  1.50     -2699.2216   6.0000                                                             
     3  2  2.50     -2119.5714  10.0000                                                             
     4  0  0.50      -695.1528   2.0000                                                             
     4  1  1.50      -519.6034   6.0000                                                             
     4  2  2.50      -306.6786  10.0000                                                             
     4  3  3.50       -70.1041  14.0000                                                             
     5  0  0.50      -101.7747   2.0000                                                             
     5  1  1.50       -55.9873   6.0000                                                             
     5  2  2.50        -6.1423   9.0000                                                             
     6  0  0.50        -5.6573   1.0000                                                             
     6  1  1.50        -6.8029   0.0000                                                             
     5  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -6.1423404     23  2.500                                                                 
     2     -7.5029230     23  2.500                                                                 
     0     -5.6573207     23  2.500                                                                 
     0      0.7416693     23  2.500                                                                 
     1     -2.7211652     23  2.600                                                                 
     1     20.4087390     23  2.600                                                                 
     3     -1.3605826     23  2.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            2  read in
    real space projection operators read in
  non local Contribution for L=            2  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            6
   number of lm-projection operators is LMMAX =           18
 
  PAW_PBE Pt 04Feb2005                  :
 energy of atom  1       EATOM= -729.1176
 kinetic energy error for atom=    0.0032 (will be added to EATOM!!)
 
 
 POSCAR: Pt
  positions in cartesian coordinates
  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  0.167  0.167  0.390-   3 2.77   3 2.77   4 2.77   4 2.77   2 2.77   2 2.77   5 2.77   8 2.77
                             6 2.77
   2  0.667  0.167  0.390-   4 2.77   3 2.77   4 2.77   3 2.77   1 2.77   1 2.77   6 2.77   7 2.77
                             5 2.77
   3  0.167  0.667  0.390-   1 2.77   1 2.77   2 2.77   2 2.77   4 2.77   4 2.77   6 2.77   7 2.77
                             8 2.77
   4  0.667  0.667  0.390-   2 2.77   1 2.77   2 2.77   1 2.77   3 2.77   3 2.77   5 2.77   8 2.77
                             7 2.77
   5  0.833  0.333  0.500-   7 2.77   7 2.77   8 2.77   8 2.77   6 2.77   6 2.77   4 2.77  11 2.77
                             1 2.77  12 2.77   9 2.77   2 2.77
   6  0.333  0.333  0.500-   8 2.77   7 2.77   8 2.77   7 2.77   5 2.77   5 2.77   3 2.77  12 2.77
                             2 2.77  11 2.77  10 2.77   1 2.77
   7  0.833  0.833  0.500-   5 2.77   5 2.77   6 2.77   6 2.77   8 2.77   8 2.77   3 2.77   9 2.77
                             2 2.77  10 2.77  11 2.77   4 2.77
   8  0.333  0.833  0.500-   6 2.77   5 2.77   6 2.77   5 2.77   7 2.77   7 2.77   4 2.77  10 2.77
                             1 2.77   9 2.77  12 2.77   3 2.77
   9  0.000  0.000  0.610-  11 2.77  11 2.77  12 2.77  12 2.77  10 2.77  10 2.77   7 2.77   8 2.77
                             5 2.77
  10  0.500  0.000  0.610-  12 2.77  11 2.77  12 2.77  11 2.77   9 2.77   9 2.77   8 2.77   7 2.77
                             6 2.77
  11  0.000  0.500  0.610-   9 2.77   9 2.77  10 2.77  10 2.77  12 2.77  12 2.77   5 2.77   6 2.77
                             7 2.77
  12  0.500  0.500  0.610-  10 2.77   9 2.77  10 2.77   9 2.77  11 2.77  11 2.77   6 2.77   5 2.77
                             8 2.77
 

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 :     546.3187

  direct lattice vectors                    reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687

  position of ions in fractional coordinates (direct lattice)
     0.166666667  0.166666667  0.389741495
     0.666666667  0.166666667  0.389741495
     0.166666667  0.666666667  0.389741495
     0.666666667  0.666666667  0.389741495
     0.833333333  0.333333333  0.500000000
     0.333333333  0.333333333  0.500000000
     0.833333333  0.833333333  0.500000000
     0.333333333  0.833333333  0.500000000
     0.000000000  0.000000000  0.610258505
     0.500000000  0.000000000  0.610258505
     1.000000000  0.500000000  0.610258505
     0.500000000  0.500000000  0.610258505

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

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

 
 
 KPOINTS: TeachingGammaCentred                    

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.090192191 -0.052072486  0.000000000     0.500000000 -0.000000000  0.000000000
     0.000000000  0.104144972  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.048717687     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.104144972  0.104144972  0.048717687

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.090192 -0.052072  0.000000      1.000000
  0.090192  0.052072  0.000000      1.000000
  0.000000  0.104145  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    112
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 282240
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  31486
   dimension x,y,z NGX =    42 NGY =   42 NGZ =  160
   dimension x,y,z NGXF=    84 NGYF=   84 NGZF=  320
   support grid    NGXF=    84 NGYF=   84 NGZF=  320
   ions per type =              12
   NGX,Y,Z   is equivalent  to a cutoff of  12.60, 12.60, 12.96 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.19, 25.19, 25.92 a.u.

 SYSTEM =  Pt-clean small OER teaching             
 POSCAR =  Pt                                      

 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.  10.31 10.31 38.17*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  359.0 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

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    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  = 0.3000    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 = 0.21E+47 mass=  -0.702E-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 = 195.08
  Ionic Valenz
   ZVAL   =  10.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =     120.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.22E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      45.53       307.23
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.987764  1.866603 13.274902  0.975678
  Thomas-Fermi vector in A             =   2.119242
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      T    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      T    correct potential (dipole corrections)
   IDIPOL     =      3    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


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


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ... !
 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 =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            52
 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 :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 
 k-points in units of 2pi/SCALE and weight: TeachingGammaCentred                    
   0.00000000  0.00000000  0.00000000       0.250
   0.09019219 -0.05207249  0.00000000       0.250
   0.09019219  0.05207249  0.00000000       0.250
   0.00000000  0.10414497  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: TeachingGammaCentred                    
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.16666667  0.16666667  0.38974150
   0.66666667  0.16666667  0.38974150
   0.16666667  0.66666667  0.38974150
   0.66666667  0.66666667  0.38974150
   0.83333333  0.33333333  0.50000000
   0.33333333  0.33333333  0.50000000
   0.83333333  0.83333333  0.50000000
   0.33333333  0.83333333  0.50000000
   0.00000000  0.00000000  0.61025850
   0.50000000  0.00000000  0.61025850
   0.00000000  0.50000000  0.61025850
   0.50000000  0.50000000  0.61025850
 
 position of ions in cartesian coordinates  (Angst):
   1.38592929  0.80016665  8.00000000
   4.15778787  0.80016665  8.00000000
   2.77185858  3.20066660  8.00000000
   5.54371716  3.20066660  8.00000000
   5.54371716  1.60033330 10.26321306
   2.77185858  1.60033330 10.26321306
   6.92964646  4.00083325 10.26321306
   4.15778787  4.00083325 10.26321306
   0.00000000  0.00000000 12.52642611
   2.77185858  0.00000000 12.52642611
   1.38592929  2.40049995 12.52642611
   4.15778787  2.40049995 12.52642611
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   14735
 k-point     2 :   0.5000 0.0000 0.0000  plane waves:   14748
 k-point     3 :   0.5000 0.5000 0.0000  plane waves:   14748
 k-point     4 :   0.0000 0.5000 0.0000  plane waves:   14748

 maximum and minimum number of plane-waves per node :     14748    14735

 maximum number of plane-waves:     14748
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   38
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -38


 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   519494. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      11326. kBytes
   fftplans                                :      77276. kBytes
   grid                                    :     185996. kBytes
   one-center                              :        373. kBytes
   wavefun                                 :     214523. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 21   NGY = 21   NGZ = 77
  (NGX  = 84   NGY  = 84   NGZ  =320)
  gives a total of  33957 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     120.0000000 magnetization       0.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         30362 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.217
 Maximum number of real-space cells   4x   4x   1
 Maximum number of reciprocal cells   2x   2x   6

    FEWALD:  cpu time      0.0087: real time      0.0087


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




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


    POTLOK:  cpu time      0.1553: real time      0.1636
    SETDIJ:  cpu time      2.0745: real time      2.0748
     EDDAV:  cpu time      2.4805: real time      2.4809
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.7111: real time      4.7202

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7488268E+03  (-0.5061232E+04)
 number of electron     120.0000000 magnetization       0.0000000
 augmentation part      120.0000000 magnetization       0.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]      -640.540949

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38611.22125496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.58511659
  PAW double counting   =      8353.48242514    -8014.08353978
  entropy T*S    EENTRO =        -0.01374537
  eigenvalues    EBANDS =       508.50504693
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       748.82682018 eV

  energy without entropy =      748.84056554  energy(sigma->0) =      748.83369286


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




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


     EDDAV:  cpu time      2.4649: real time      2.4655
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.4658: real time      2.4664

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.7881174E+03  (-0.7068700E+03)
 number of electron     120.0000000 magnetization       0.0000000
 augmentation part      120.0000000 magnetization       0.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]      -640.540949

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38611.22125496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.58511659
  PAW double counting   =      8353.48242514    -8014.08353978
  entropy T*S    EENTRO =        -0.03017349
  eigenvalues    EBANDS =      -279.59593140
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.29058628 eV

  energy without entropy =      -39.26041279  energy(sigma->0) =      -39.27549953


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




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


     EDDAV:  cpu time      2.4967: real time      2.4971
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.4977: real time      2.4980

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.3501063E+02  (-0.3378295E+02)
 number of electron     120.0000000 magnetization       0.0000000
 augmentation part      120.0000000 magnetization       0.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]      -640.540949

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38611.22125496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.58511659
  PAW double counting   =      8353.48242514    -8014.08353978
  entropy T*S    EENTRO =        -0.02661854
  eigenvalues    EBANDS =      -314.61011992
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -74.30121985 eV

  energy without entropy =      -74.27460131  energy(sigma->0) =      -74.28791058


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




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


     EDDAV:  cpu time      2.5526: real time      2.5531
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.5536: real time      2.5540

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.4422079E+00  (-0.4419089E+00)
 number of electron     120.0000000 magnetization       0.0000000
 augmentation part      120.0000000 magnetization       0.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]      -640.540949

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38611.22125496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.58511659
  PAW double counting   =      8353.48242514    -8014.08353978
  entropy T*S    EENTRO =        -0.02661114
  eigenvalues    EBANDS =      -315.05233523
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -74.74342777 eV

  energy without entropy =      -74.71681663  energy(sigma->0) =      -74.73012220


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




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


     EDDAV:  cpu time      2.5009: real time      2.5012
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3478: real time      0.3479
    MIXING:  cpu time      0.1029: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time      2.9526: real time      2.9530

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.1109046E-01  (-0.1109017E-01)
 number of electron     120.0000013 magnetization       0.0000002
 augmentation part       35.0860908 magnetization      -0.0002772

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000000 electrons x Angstroem
 Tr[quadrupol]      -640.540949

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36419E+01    rms(broyden)= 0.36419E+01
  rms(prec ) = 0.36929E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38611.22125496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        40.58511659
  PAW double counting   =      8353.48242514    -8014.08353978
  entropy T*S    EENTRO =        -0.02661081
  eigenvalues    EBANDS =      -315.06342602
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -74.75451823 eV

  energy without entropy =      -74.72790741  energy(sigma->0) =      -74.74121282


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




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


    POTLOK:  cpu time      0.1102: real time      0.1104
    SETDIJ:  cpu time      2.7548: real time      2.7554
     EDDAV:  cpu time      2.3383: real time      2.3391
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3002: real time      0.3002
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      5.6081: real time      5.6097

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.3664665E+01  (-0.7095369E+00)
 number of electron     120.0000015 magnetization      -0.0000436
 augmentation part       36.9202950 magnetization       0.0000203

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000003 electrons x Angstroem
 Tr[quadrupol]      -639.314506

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23342E+01    rms(broyden)= 0.23342E+01
  rms(prec ) = 0.23661E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6882
  1.6882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38487.06161573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        37.64149593
  PAW double counting   =      9239.49998563    -8916.87163576
  entropy T*S    EENTRO =        -0.05803048
  eigenvalues    EBANDS =      -415.81282407
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -71.08985288 eV

  energy without entropy =      -71.03182240  energy(sigma->0) =      -71.06083764


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




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


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      2.7508: real time      2.7513
     EDDAV:  cpu time      2.2832: real time      2.2843
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3136: real time      0.3136
    MIXING:  cpu time      0.1047: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time      5.5633: real time      5.5651

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.4271572E+01  (-0.9318911E+00)
 number of electron     120.0000015 magnetization       0.0000159
 augmentation part       37.3499339 magnetization      -0.0004918

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000001 electrons x Angstroem
 Tr[quadrupol]      -640.968284

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21797E+01    rms(broyden)= 0.21797E+01
  rms(prec ) = 0.24657E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2475
  2.0989  0.3962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38510.23554350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.52535375
  PAW double counting   =     10147.56824297    -9835.29709317
  entropy T*S    EENTRO =        -0.04707609
  eigenvalues    EBANDS =      -385.44808028
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.36142470 eV

  energy without entropy =      -75.31434861  energy(sigma->0) =      -75.33788666


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




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


    POTLOK:  cpu time      0.1114: real time      0.1115
    SETDIJ:  cpu time      2.7477: real time      2.7485
     EDDAV:  cpu time      2.2504: real time      2.2509
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3026: real time      0.3027
    MIXING:  cpu time      0.1047: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time      5.5178: real time      5.5192

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.4997769E+01  (-0.1003705E+01)
 number of electron     120.0000014 magnetization       0.0002188
 augmentation part       37.3989958 magnetization      -0.0004521

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000047 electrons x Angstroem
 Tr[quadrupol]      -639.803008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48280E+00    rms(broyden)= 0.48280E+00
  rms(prec ) = 0.51464E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2367
  2.3146  1.0482  0.3474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38470.47247362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.49600335
  PAW double counting   =     10521.35708296   -10212.68995297
  entropy T*S    EENTRO =        -0.06453326
  eigenvalues    EBANDS =      -416.56255350
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.36365542 eV

  energy without entropy =      -70.29912216  energy(sigma->0) =      -70.33138879


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




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


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.7492: real time      2.7499
     EDDAV:  cpu time      2.4195: real time      2.4200
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3014: real time      0.3014
    MIXING:  cpu time      0.1059: real time      0.1059
    --------------------------------------------
      LOOP:  cpu time      5.6893: real time      5.6906

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.1007913E+00  (-0.3886600E-01)
 number of electron     120.0000014 magnetization       0.0001952
 augmentation part       37.3070521 magnetization      -0.0002865

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000126 electrons x Angstroem
 Tr[quadrupol]      -639.899221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30479E+00    rms(broyden)= 0.30479E+00
  rms(prec ) = 0.30971E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0655
  2.3308  1.0954  0.3474  0.4883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38474.87045770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.56674350
  PAW double counting   =     10722.55499108   -10415.12170325
  entropy T*S    EENTRO =        -0.02541016
  eigenvalues    EBANDS =      -410.93979918
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.26286409 eV

  energy without entropy =      -70.23745393  energy(sigma->0) =      -70.25015901


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




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


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.7484: real time      2.7491
     EDDAV:  cpu time      2.5006: real time      2.5011
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3047: real time      0.3047
    MIXING:  cpu time      0.1075: real time      0.1075
    --------------------------------------------
      LOOP:  cpu time      5.7743: real time      5.7757

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.1891548E-01  (-0.1089504E-02)
 number of electron     120.0000014 magnetization       0.0005646
 augmentation part       37.3022003 magnetization       0.0001728

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000309 electrons x Angstroem
 Tr[quadrupol]      -639.902520

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34584E+00    rms(broyden)= 0.34584E+00
  rms(prec ) = 0.35159E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2490
  2.2198  1.3479  1.3479  0.3483  0.9809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685139
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38474.92631916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.55898828
  PAW double counting   =     10728.41661113   -10421.02870432
  entropy T*S    EENTRO =        -0.02217228
  eigenvalues    EBANDS =      -410.85295481
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.28177957 eV

  energy without entropy =      -70.25960728  energy(sigma->0) =      -70.27069343


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




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


    POTLOK:  cpu time      0.1109: real time      0.1109
    SETDIJ:  cpu time      2.7513: real time      2.7521
     EDDAV:  cpu time      2.4003: real time      2.4007
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3015: real time      0.3017
    MIXING:  cpu time      0.0986: real time      0.0986
    --------------------------------------------
      LOOP:  cpu time      5.6636: real time      5.6649

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.6826731E-01  (-0.8196301E-02)
 number of electron     120.0000014 magnetization       0.0007037
 augmentation part       37.2918193 magnetization      -0.0005245

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004533 electrons x Angstroem
 Tr[quadrupol]      -639.883638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12865E+00    rms(broyden)= 0.12865E+00
  rms(prec ) = 0.13921E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1163
  2.2779  1.3206  1.3206  0.9498  0.3486  0.4802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55684801
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38474.84108026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65120966
  PAW double counting   =     10773.45459070   -10465.97830102
  entropy T*S    EENTRO =        -0.05215883
  eigenvalues    EBANDS =      -411.02054072
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.21351226 eV

  energy without entropy =      -70.16135343  energy(sigma->0) =      -70.18743284


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




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


    POTLOK:  cpu time      0.0996: real time      0.0996
    SETDIJ:  cpu time      2.7452: real time      2.7461
     EDDAV:  cpu time      2.4419: real time      2.4424
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3012: real time      0.3012
    MIXING:  cpu time      0.0995: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time      5.6883: real time      5.6897

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.3986095E-02  (-0.1713123E-01)
 number of electron     120.0000014 magnetization       0.0008638
 augmentation part       37.2880448 magnetization      -0.0007066

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007849 electrons x Angstroem
 Tr[quadrupol]      -639.897914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction         -0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14295E+00    rms(broyden)= 0.14295E+00
  rms(prec ) = 0.15792E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0209
  2.3543  1.1061  1.1061  1.1477  0.8901  0.3484  0.1934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55684121
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.27988904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65407868
  PAW double counting   =     10767.44250105   -10460.00490856
  entropy T*S    EENTRO =        -0.04801895
  eigenvalues    EBANDS =      -410.55402295
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.21749835 eV

  energy without entropy =      -70.16947941  energy(sigma->0) =      -70.19348888


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




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


    POTLOK:  cpu time      0.0995: real time      0.0996
    SETDIJ:  cpu time      2.7441: real time      2.7453
     EDDAV:  cpu time      2.3977: real time      2.3982
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3010: real time      0.3010
    MIXING:  cpu time      0.1008: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time      5.6439: real time      5.6459

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.9842262E-02  (-0.4175882E-02)
 number of electron     120.0000014 magnetization       0.0012009
 augmentation part       37.2861194 magnetization      -0.0008064

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.003245 electrons x Angstroem
 Tr[quadrupol]      -639.909611

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34101E-01    rms(broyden)= 0.34100E-01
  rms(prec ) = 0.37874E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0262
  2.3330  1.5907  1.1974  0.8737  0.8399  0.8399  0.3484  0.1863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55684966
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.60546233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.64985227
  PAW double counting   =     10754.90610840   -10447.50402496
  entropy T*S    EENTRO =        -0.04808444
  eigenvalues    EBANDS =      -410.17881490
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20765609 eV

  energy without entropy =      -70.15957165  energy(sigma->0) =      -70.18361387


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




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


    POTLOK:  cpu time      0.0997: real time      0.0998
    SETDIJ:  cpu time      2.7487: real time      2.7496
     EDDAV:  cpu time      2.3998: real time      2.4006
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3003: real time      0.3005
    MIXING:  cpu time      0.1023: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time      5.6517: real time      5.6538

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1561294E-02  (-0.1688153E-02)
 number of electron     120.0000014 magnetization       0.0019223
 augmentation part       37.2874240 magnetization      -0.0011758

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008471 electrons x Angstroem
 Tr[quadrupol]      -639.909293

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction         -0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52176E-01    rms(broyden)= 0.52176E-01
  rms(prec ) = 0.67288E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0406
  2.2672  2.2672  1.0138  1.0138  1.1730  0.8853  0.3483  0.2186  0.1780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55683952
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.58374201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65393063
  PAW double counting   =     10743.48136269   -10436.06691158
  entropy T*S    EENTRO =        -0.05125906
  eigenvalues    EBANDS =      -410.21535779
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20921738 eV

  energy without entropy =      -70.15795832  energy(sigma->0) =      -70.18358785


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




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


    POTLOK:  cpu time      0.0997: real time      0.0997
    SETDIJ:  cpu time      2.7475: real time      2.7482
     EDDAV:  cpu time      2.3907: real time      2.3911
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3011: real time      0.3012
    MIXING:  cpu time      0.1041: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time      5.6440: real time      5.6453

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.1365165E-02  (-0.1673801E-02)
 number of electron     120.0000014 magnetization       0.0028102
 augmentation part       37.2878432 magnetization      -0.0026335

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.003048 electrons x Angstroem
 Tr[quadrupol]      -639.910761

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction         -0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55320E-01    rms(broyden)= 0.55319E-01
  rms(prec ) = 0.60082E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0075
  2.2900  2.2900  1.1492  1.1492  1.1412  0.8860  0.3487  0.4617  0.1956  0.1633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55684987
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.61455593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65858903
  PAW double counting   =     10725.09598400   -10417.65868624
  entropy T*S    EENTRO =        -0.05304069
  eigenvalues    EBANDS =      -410.20891246
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20785222 eV

  energy without entropy =      -70.15481153  energy(sigma->0) =      -70.18133187


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




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


    POTLOK:  cpu time      0.0989: real time      0.0991
    SETDIJ:  cpu time      2.7517: real time      2.7523
     EDDAV:  cpu time      2.3503: real time      2.3508
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3055: real time      0.3056
    MIXING:  cpu time      0.1162: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time      5.6237: real time      5.6249

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1028724E-02  (-0.2548267E-03)
 number of electron     120.0000014 magnetization       0.0042367
 augmentation part       37.2866312 magnetization      -0.0036915

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000370 electrons x Angstroem
 Tr[quadrupol]      -639.915936

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24765E-01    rms(broyden)= 0.24765E-01
  rms(prec ) = 0.26217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9786
  2.2800  2.2800  1.2423  1.2423  1.0942  0.8782  0.6859  0.3484  0.3553  0.1958
  0.1624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685139
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.75680938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65654320
  PAW double counting   =     10715.09524461   -10407.65393121
  entropy T*S    EENTRO =        -0.05083207
  eigenvalues    EBANDS =      -410.06981024
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20682349 eV

  energy without entropy =      -70.15599143  energy(sigma->0) =      -70.18140746


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




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


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.7607: real time      2.7613
     EDDAV:  cpu time      2.3622: real time      2.3626
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3010: real time      0.3010
    MIXING:  cpu time      0.1185: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      5.6557: real time      5.6570

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.1743633E-03  (-0.7630019E-04)
 number of electron     120.0000014 magnetization       0.0052809
 augmentation part       37.2863276 magnetization      -0.0064987

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000166 electrons x Angstroem
 Tr[quadrupol]      -639.918833

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13166E-01    rms(broyden)= 0.13166E-01
  rms(prec ) = 0.14138E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9255
  2.3102  2.3102  1.2500  1.2500  1.1026  0.8521  0.7366  0.3485  0.4118  0.1976
  0.1653  0.1708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685140
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.81799097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65485091
  PAW double counting   =     10708.95389445   -10401.51216102
  entropy T*S    EENTRO =        -0.04931485
  eigenvalues    EBANDS =      -410.00869926
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20664913 eV

  energy without entropy =      -70.15733428  energy(sigma->0) =      -70.18199170


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




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


    POTLOK:  cpu time      0.1102: real time      0.1102
    SETDIJ:  cpu time      2.7625: real time      2.7636
     EDDAV:  cpu time      2.3310: real time      2.3316
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3018: real time      0.3019
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      5.6256: real time      5.6274

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1094683E-03  (-0.2154567E-04)
 number of electron     120.0000014 magnetization       0.0065267
 augmentation part       37.2864357 magnetization      -0.0081709

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000204 electrons x Angstroem
 Tr[quadrupol]      -639.919118

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66546E-02    rms(broyden)= 0.66546E-02
  rms(prec ) = 0.69119E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8762
  2.2705  2.2705  1.2554  1.2554  1.0591  0.8621  0.8188  0.3486  0.4028  0.3033
  0.1979  0.1627  0.1832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685140
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.81341616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65482235
  PAW double counting   =     10707.15024533   -10399.70784827
  entropy T*S    EENTRO =        -0.04924320
  eigenvalues    EBANDS =      -410.01387133
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20653966 eV

  energy without entropy =      -70.15729646  energy(sigma->0) =      -70.18191806


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




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


    POTLOK:  cpu time      0.1103: real time      0.1103
    SETDIJ:  cpu time      2.7597: real time      2.7604
     EDDAV:  cpu time      2.3463: real time      2.3468
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3008: real time      0.3009
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      5.6391: real time      5.6404

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.7795039E-04  (-0.1954220E-05)
 number of electron     120.0000014 magnetization       0.0048900
 augmentation part       37.2865843 magnetization      -0.0133490

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000162 electrons x Angstroem
 Tr[quadrupol]      -639.918833

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80775E-02    rms(broyden)= 0.80775E-02
  rms(prec ) = 0.83904E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9120
  2.3663  2.3663  1.0081  1.2462  1.2462  1.1374  0.8774  0.6428  0.6428  0.3483
  0.3483  0.1965  0.1619  0.1790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685140
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.79651756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65527533
  PAW double counting   =     10706.41225650   -10398.96858878
  entropy T*S    EENTRO =        -0.04945006
  eigenvalues    EBANDS =      -410.03220875
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20646171 eV

  energy without entropy =      -70.15701165  energy(sigma->0) =      -70.18173668


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




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


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.7591: real time      2.7600
     EDDAV:  cpu time      2.3015: real time      2.3018
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3015: real time      0.3015
    MIXING:  cpu time      0.1230: real time      0.1231
    --------------------------------------------
      LOOP:  cpu time      5.5960: real time      5.5975

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1043990E-03  (-0.5584398E-06)
 number of electron     120.0000014 magnetization       0.0009365
 augmentation part       37.2866312 magnetization      -0.0126148

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000203 electrons x Angstroem
 Tr[quadrupol]      -639.918539

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90263E-02    rms(broyden)= 0.90263E-02
  rms(prec ) = 0.94777E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9719
  2.5675  2.5675  1.3746  1.3534  1.3534  1.1894  0.8652  0.8195  0.8195  0.3485
  0.3904  0.3904  0.1969  0.1621  0.1798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685140
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.79025789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65536003
  PAW double counting   =     10706.66721761   -10399.22316411
  entropy T*S    EENTRO =        -0.04960102
  eigenvalues    EBANDS =      -410.03889234
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20656611 eV

  energy without entropy =      -70.15696509  energy(sigma->0) =      -70.18176560


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




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


    POTLOK:  cpu time      0.1099: real time      0.1101
    SETDIJ:  cpu time      2.7381: real time      2.7386
     EDDAV:  cpu time      2.4011: real time      2.4019
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3118: real time      0.3118
    MIXING:  cpu time      0.1157: real time      0.1157
    --------------------------------------------
      LOOP:  cpu time      5.6776: real time      5.6791

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.1640393E-03  (-0.3740499E-05)
 number of electron     120.0000014 magnetization       0.0001722
 augmentation part       37.2870754 magnetization      -0.0020522

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000105 electrons x Angstroem
 Tr[quadrupol]      -639.917397

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15295E-01    rms(broyden)= 0.15295E-01
  rms(prec ) = 0.16023E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9680
  2.6928  2.4683  1.3824  1.4147  1.4147  1.1840  0.9427  0.9427  0.8426  0.5632
  0.3965  0.3493  0.3549  0.1968  0.1621  0.1800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.73570336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65633785
  PAW double counting   =     10704.69499961   -10397.24725860
  entropy T*S    EENTRO =        -0.05024088
  eigenvalues    EBANDS =      -410.09763637
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20673015 eV

  energy without entropy =      -70.15648927  energy(sigma->0) =      -70.18160971


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




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


    POTLOK:  cpu time      0.0906: real time      0.0907
    SETDIJ:  cpu time      2.7405: real time      2.7413
     EDDAV:  cpu time      2.3790: real time      2.3799
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3157: real time      0.3159
    MIXING:  cpu time      0.1209: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      5.6476: real time      5.6497

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.3911149E-04  (-0.3014549E-05)
 number of electron     120.0000014 magnetization       0.0000518
 augmentation part       37.2868337 magnetization      -0.0000728

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000010 electrons x Angstroem
 Tr[quadrupol]      -639.918777

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62616E-02    rms(broyden)= 0.62615E-02
  rms(prec ) = 0.65831E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9293
  2.6859  2.4580  1.3827  1.4148  1.4148  1.1781  0.9803  0.9803  0.8307  0.5821
  0.4215  0.3492  0.3568  0.1621  0.1969  0.1797  0.2240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.76426578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65541032
  PAW double counting   =     10703.10755195   -10395.66083231
  entropy T*S    EENTRO =        -0.04944115
  eigenvalues    EBANDS =      -410.06788569
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20669104 eV

  energy without entropy =      -70.15724988  energy(sigma->0) =      -70.18197046


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




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


    POTLOK:  cpu time      0.0902: real time      0.0903
    SETDIJ:  cpu time      2.7451: real time      2.7458
     EDDAV:  cpu time      2.3468: real time      2.3477
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3229: real time      0.3229
    MIXING:  cpu time      0.1241: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time      5.6300: real time      5.6318

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.4744128E-05  (-0.1331798E-05)
 number of electron     120.0000014 magnetization      -0.0000635
 augmentation part       37.2868142 magnetization       0.0001082

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000010 electrons x Angstroem
 Tr[quadrupol]      -639.919209

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44231E-02    rms(broyden)= 0.44231E-02
  rms(prec ) = 0.46510E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9218
  2.6364  2.4664  1.3832  1.4484  1.4484  1.1647  1.0650  1.0650  0.8217  0.6429
  0.6429  0.3486  0.3657  0.3657  0.1621  0.1969  0.1803  0.1877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.77347907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65517380
  PAW double counting   =     10702.76257010   -10395.31650640
  entropy T*S    EENTRO =        -0.04932338
  eigenvalues    EBANDS =      -410.05789297
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20668629 eV

  energy without entropy =      -70.15736292  energy(sigma->0) =      -70.18202460


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




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


    POTLOK:  cpu time      0.0903: real time      0.0904
    SETDIJ:  cpu time      2.7429: real time      2.7435
     EDDAV:  cpu time      1.9017: real time      1.9023
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3314: real time      0.3315
    MIXING:  cpu time      0.1255: real time      0.1256
    --------------------------------------------
      LOOP:  cpu time      5.1928: real time      5.1941

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.5530972E-05  (-0.2080482E-06)
 number of electron     120.0000014 magnetization       0.0000083
 augmentation part       37.2867544 magnetization       0.0004760

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000013 electrons x Angstroem
 Tr[quadrupol]      -639.919705

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31246E-02    rms(broyden)= 0.31246E-02
  rms(prec ) = 0.32970E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9467
  2.6428  2.5014  1.3782  1.6580  1.6580  1.1812  1.1812  1.1738  0.8297  0.7454
  0.7454  0.4695  0.3488  0.3861  0.3643  0.1621  0.1968  0.1798  0.1841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.78351922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65505139
  PAW double counting   =     10702.46162440   -10395.01561618
  entropy T*S    EENTRO =        -0.04923648
  eigenvalues    EBANDS =      -410.04776735
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20669182 eV

  energy without entropy =      -70.15745535  energy(sigma->0) =      -70.18207359


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




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


    POTLOK:  cpu time      0.0904: real time      0.0904
    SETDIJ:  cpu time      2.7454: real time      2.7460
     EDDAV:  cpu time      1.8463: real time      1.8466
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3124: real time      0.3126
    MIXING:  cpu time      0.1248: real time      0.1248
    --------------------------------------------
      LOOP:  cpu time      5.1202: real time      5.1214

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1199264E-04  (-0.1562902E-06)
 number of electron     120.0000014 magnetization       0.0001588
 augmentation part       37.2867328 magnetization       0.0003824

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000028 electrons x Angstroem
 Tr[quadrupol]      -639.920130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22950E-02    rms(broyden)= 0.22950E-02
  rms(prec ) = 0.24157E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9700
  2.6847  2.6115  1.3759  1.8646  1.8646  1.2279  1.2279  1.1957  0.8456  0.8456
  0.8291  0.6324  0.3988  0.3486  0.3620  0.3620  0.1621  0.1968  0.1799  0.1838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.78689944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65505346
  PAW double counting   =     10702.00737941   -10394.56087521
  entropy T*S    EENTRO =        -0.04921950
  eigenvalues    EBANDS =      -410.04491416
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20670382 eV

  energy without entropy =      -70.15748432  energy(sigma->0) =      -70.18209407


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




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


    POTLOK:  cpu time      0.1127: real time      0.1128
    SETDIJ:  cpu time      2.7601: real time      2.7606
     EDDAV:  cpu time      1.8572: real time      1.8575
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3062: real time      0.3062
    MIXING:  cpu time      0.1277: real time      0.1277
    --------------------------------------------
      LOOP:  cpu time      5.1648: real time      5.1657

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.9618365E-05  (-0.1056428E-06)
 number of electron     120.0000014 magnetization       0.0001052
 augmentation part       37.2867081 magnetization      -0.0001422

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000007 electrons x Angstroem
 Tr[quadrupol]      -639.920388

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85341E-03    rms(broyden)= 0.85340E-03
  rms(prec ) = 0.89797E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9641
  2.7012  2.7012  1.3765  1.8716  1.8716  1.2549  1.2549  1.2071  0.9038  0.9038
  0.7814  0.7002  0.5242  0.3836  0.3836  0.3489  0.3553  0.1621  0.1968  0.1798
  0.1838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.78450826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65494014
  PAW double counting   =     10701.64748544   -10394.20083084
  entropy T*S    EENTRO =        -0.04911051
  eigenvalues    EBANDS =      -410.04746102
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20671344 eV

  energy without entropy =      -70.15760292  energy(sigma->0) =      -70.18215818


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




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


    POTLOK:  cpu time      0.1103: real time      0.1103
    SETDIJ:  cpu time      2.7583: real time      2.7590
     EDDAV:  cpu time      1.8086: real time      1.8090
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3076: real time      0.3076
    MIXING:  cpu time      0.1307: real time      0.1307
    --------------------------------------------
      LOOP:  cpu time      5.1164: real time      5.1177

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.3304594E-05  (-0.1930741E-07)
 number of electron     120.0000014 magnetization       0.0000282
 augmentation part       37.2867091 magnetization      -0.0000906

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000003 electrons x Angstroem
 Tr[quadrupol]      -639.920407

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47111E-03    rms(broyden)= 0.47111E-03
  rms(prec ) = 0.49691E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9775
  3.0649  2.6479  1.3768  2.3580  1.2555  1.2555  1.3434  1.3434  1.1844  0.8971
  0.7941  0.7941  0.6248  0.4053  0.3900  0.3486  0.3492  0.3492  0.1621  0.1968
  0.1798  0.1838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.78108740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65488190
  PAW double counting   =     10701.58193855   -10394.13545559
  entropy T*S    EENTRO =        -0.04907756
  eigenvalues    EBANDS =      -410.05068826
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20671674 eV

  energy without entropy =      -70.15763918  energy(sigma->0) =      -70.18217796


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




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


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      2.7605: real time      2.7613
     EDDAV:  cpu time      1.8392: real time      1.8396
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3137: real time      0.3137
    MIXING:  cpu time      0.1422: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      5.1672: real time      5.1685

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.4540248E-05  (-0.1234126E-07)
 number of electron     120.0000014 magnetization       0.0000529
 augmentation part       37.2867105 magnetization       0.0001128

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000008 electrons x Angstroem
 Tr[quadrupol]      -639.920333

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19978E-03    rms(broyden)= 0.19977E-03
  rms(prec ) = 0.21670E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9959
  3.2843  2.5013  2.5013  1.3767  1.7435  1.2652  1.2652  1.2437  1.2437  0.8569
  0.8569  0.7676  0.7676  0.6878  0.4011  0.3488  0.3678  0.3678  0.3361  0.1621
  0.1968  0.1798  0.1838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.77358425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65483819
  PAW double counting   =     10701.56723804   -10394.12094130
  entropy T*S    EENTRO =        -0.04905565
  eigenvalues    EBANDS =      -410.05798794
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20672128 eV

  energy without entropy =      -70.15766563  energy(sigma->0) =      -70.18219346


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




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


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.7599: real time      2.7611
     EDDAV:  cpu time      1.8303: real time      1.8308
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3095: real time      0.3096
    MIXING:  cpu time      0.1368: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      5.1498: real time      5.1517

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2408975E-05  (-0.4051377E-08)
 number of electron     120.0000014 magnetization       0.0000322
 augmentation part       37.2867132 magnetization      -0.0000115

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000002 electrons x Angstroem
 Tr[quadrupol]      -639.920192

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75509E-04    rms(broyden)= 0.75508E-04
  rms(prec ) = 0.81567E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0086
  3.2706  2.6700  2.4938  1.3767  1.5984  1.5984  1.2590  1.2590  1.2486  0.9586
  0.9586  0.8602  0.7588  0.7588  0.5899  0.4011  0.3488  0.3694  0.3694  0.3361
  0.1621  0.1968  0.1798  0.1838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.76684902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65482793
  PAW double counting   =     10701.63337993   -10394.18717600
  entropy T*S    EENTRO =        -0.04906342
  eigenvalues    EBANDS =      -410.06461472
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20672369 eV

  energy without entropy =      -70.15766027  energy(sigma->0) =      -70.18219198


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




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


    POTLOK:  cpu time      0.1128: real time      0.1130
    SETDIJ:  cpu time      2.7572: real time      2.7577
     EDDAV:  cpu time      1.7931: real time      1.7936
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3216: real time      0.3216
    MIXING:  cpu time      0.1508: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      5.1365: real time      5.1378

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1524459E-05  (-0.1629262E-08)
 number of electron     120.0000014 magnetization       0.0000302
 augmentation part       37.2867086 magnetization       0.0000191

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000002 electrons x Angstroem
 Tr[quadrupol]      -639.920058

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53368E-04    rms(broyden)= 0.53367E-04
  rms(prec ) = 0.57864E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0221
  3.2004  2.6354  2.4974  1.3767  1.4930  1.7040  1.2624  1.2624  1.3365  1.3365
  0.9356  0.9356  0.8932  0.7655  0.7655  0.6065  0.4007  0.3488  0.3692  0.3692
  0.3363  0.1621  0.1968  0.1798  0.1838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.76139359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65480185
  PAW double counting   =     10701.66430948   -10394.21812931
  entropy T*S    EENTRO =        -0.04905789
  eigenvalues    EBANDS =      -410.07002738
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20672521 eV

  energy without entropy =      -70.15766733  energy(sigma->0) =      -70.18219627


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




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


    POTLOK:  cpu time      0.1139: real time      0.1140
    SETDIJ:  cpu time      2.7588: real time      2.7594
     EDDAV:  cpu time      1.9105: real time      1.9114
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.7842: real time      4.7858

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.7381168E-06  (-0.4664753E-09)
 number of electron     120.0000014 magnetization       0.0000302
 augmentation part       37.2867086 magnetization       0.0000191

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000001 electrons x Angstroem
 Tr[quadrupol]      -639.919963

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000000 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685141
  Ewald energy   TEWEN  =     29471.64290478
  -Hartree energ DENC   =    -38475.75784162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.65479008
  PAW double counting   =     10701.67140150   -10394.22521973
  entropy T*S    EENTRO =        -0.04906008
  eigenvalues    EBANDS =      -410.07356772
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.20672595 eV

  energy without entropy =      -70.15766588  energy(sigma->0) =      -70.18219591


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059
  (the norm of the test charge is              1.0000)
       1 -73.9142       2 -73.9142       3 -73.9142       4 -73.9142       5 -74.3656
       6 -74.3656       7 -74.3656       8 -74.3656       9 -73.9142      10 -73.9142
      11 -73.9142      12 -73.9142
 
 
 
 E-fermi :  -0.1294     XC(G=0):  -5.3464     alpha+bet : -5.5035

 val. band max:       -0.1622343449   @ k =   0.0000   0.5000   0.0000
 cond. band min:      -0.1174762381   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0447581068
 Fermi energy:        -0.1294379243

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5468      1.00000
      2      -7.7790      1.00000
      3      -7.3007      1.00000
      4      -6.9144      1.00000
      5      -6.9144      1.00000
      6      -6.9143      1.00000
      7      -6.6645      1.00000
      8      -6.6645      1.00000
      9      -6.6645      1.00000
     10      -6.1082      1.00000
     11      -6.1082      1.00000
     12      -6.1082      1.00000
     13      -6.0766      1.00000
     14      -6.0766      1.00000
     15      -6.0766      1.00000
     16      -4.4361      1.00000
     17      -4.4361      1.00000
     18      -4.4361      1.00000
     19      -4.0620      1.00000
     20      -4.0620      1.00000
     21      -4.0620      1.00000
     22      -3.8947      1.00000
     23      -3.8947      1.00000
     24      -3.8485      1.00000
     25      -3.5560      1.00000
     26      -3.5560      1.00000
     27      -3.3603      1.00000
     28      -3.3508      1.00000
     29      -3.3508      1.00000
     30      -3.2636      1.00000
     31      -3.2635      1.00000
     32      -3.2635      1.00000
     33      -2.5913      1.00000
     34      -2.5913      1.00000
     35      -2.5913      1.00000
     36      -1.6581      1.00000
     37      -1.6581      1.00000
     38      -1.6217      1.00000
     39      -1.6217      1.00000
     40      -1.6217      1.00000
     41      -1.5228      1.00000
     42      -1.5228      1.00000
     43      -1.5227      1.00000
     44      -0.9245      1.00000
     45      -0.9245      1.00000
     46      -0.9189      1.00000
     47      -0.3713      1.00000
     48      -0.3712      1.00000
     49      -0.3712      1.00000
     50      -0.2818      0.99999
     51      -0.2818      0.99999
     52      -0.2818      0.99999
     53      -0.2030      0.98128
     54      -0.2030      0.98128
     55      -0.1175      0.36756
     56      -0.1172      0.36504
     57      -0.1172      0.36422
     58       0.1938      0.00000
     59       0.1938      0.00000
     60       0.1938      0.00000
     61       0.2634      0.00000
     62       0.2634      0.00000
     63       0.2635      0.00000
     64       0.6149      0.00000
     65       0.8474      0.00000
     66       0.8474      0.00000
     67       0.8474      0.00000
     68       2.6086      0.00000
     69       2.6086      0.00000
     70       2.6087      0.00000
     71       2.6231      0.00000
     72       2.6231      0.00000
     73       2.6231      0.00000
     74       5.2812      0.00000
     75       5.6990      0.00000
     76       5.7966      0.00000
     77       5.7966      0.00000
     78       5.7966      0.00000
     79       5.9724      0.00000
     80       5.9724      0.00000
     81       5.9724      0.00000
     82       6.3670      0.00000
     83       6.9220      0.00000
     84       6.9220      0.00000
     85       6.9221      0.00000
     86       7.9984      0.00000
     87       8.6416      0.00000
     88       9.6385      0.00000
     89       9.6385      0.00000
     90       9.6385      0.00000
     91      10.8335      0.00000
     92      10.8335      0.00000
     93      10.8335      0.00000
     94      11.0122      0.00000
     95      11.0235      0.00000
     96      11.0235      0.00000
     97      11.0235      0.00000
     98      11.1870      0.00000
     99      11.1870      0.00000
    100      11.1870      0.00000
    101      11.4237      0.00000
    102      12.0980      0.00000
    103      12.0980      0.00000
    104      12.0981      0.00000
    105      12.4392      0.00000
    106      12.4392      0.00000
    107      12.4392      0.00000
    108      12.5702      0.00000
    109      12.5702      0.00000
    110      12.5703      0.00000
    111      12.8022      0.00000
    112      12.8077      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7265      1.00000
      2      -7.7265      1.00000
      3      -6.3499      1.00000
      4      -6.3498      1.00000
      5      -5.9194      1.00000
      6      -5.9193      1.00000
      7      -5.8603      1.00000
      8      -5.8603      1.00000
      9      -5.7802      1.00000
     10      -5.7801      1.00000
     11      -5.3331      1.00000
     12      -5.3331      1.00000
     13      -5.0268      1.00000
     14      -5.0268      1.00000
     15      -4.9328      1.00000
     16      -4.9327      1.00000
     17      -4.5507      1.00000
     18      -4.5506      1.00000
     19      -4.4861      1.00000
     20      -4.4861      1.00000
     21      -4.3727      1.00000
     22      -4.3727      1.00000
     23      -3.8196      1.00000
     24      -3.8196      1.00000
     25      -3.5794      1.00000
     26      -3.5794      1.00000
     27      -3.5297      1.00000
     28      -3.5297      1.00000
     29      -3.3369      1.00000
     30      -3.3369      1.00000
     31      -3.1485      1.00000
     32      -3.1485      1.00000
     33      -3.1459      1.00000
     34      -3.1459      1.00000
     35      -3.0916      1.00000
     36      -3.0916      1.00000
     37      -2.9503      1.00000
     38      -2.9502      1.00000
     39      -2.8709      1.00000
     40      -2.8709      1.00000
     41      -2.4304      1.00000
     42      -2.4304      1.00000
     43      -2.0298      1.00000
     44      -2.0298      1.00000
     45      -1.9545      1.00000
     46      -1.9545      1.00000
     47      -1.8442      1.00000
     48      -1.8442      1.00000
     49      -1.7741      1.00000
     50      -1.7741      1.00000
     51      -1.6105      1.00000
     52      -1.6105      1.00000
     53      -1.0186      1.00000
     54      -1.0186      1.00000
     55      -1.0165      1.00000
     56      -1.0165      1.00000
     57      -0.7965      1.00000
     58      -0.7965      1.00000
     59      -0.3063      1.00000
     60      -0.3063      1.00000
     61      -0.1623      0.82357
     62      -0.1623      0.82334
     63       0.0530      0.00000
     64       0.0531      0.00000
     65       1.5827      0.00000
     66       1.5827      0.00000
     67       1.9136      0.00000
     68       1.9137      0.00000
     69       2.7714      0.00000
     70       2.7714      0.00000
     71       4.5594      0.00000
     72       4.5594      0.00000
     73       4.8213      0.00000
     74       4.8213      0.00000
     75       6.7005      0.00000
     76       6.7005      0.00000
     77       7.2873      0.00000
     78       7.2873      0.00000
     79       7.4662      0.00000
     80       7.4662      0.00000
     81       7.7757      0.00000
     82       7.7757      0.00000
     83       7.8382      0.00000
     84       7.8382      0.00000
     85       8.1352      0.00000
     86       8.1352      0.00000
     87       9.4274      0.00000
     88       9.4274      0.00000
     89       9.6085      0.00000
     90       9.6086      0.00000
     91       9.7417      0.00000
     92       9.7417      0.00000
     93       9.7815      0.00000
     94       9.7815      0.00000
     95      10.5261      0.00000
     96      10.5261      0.00000
     97      10.8822      0.00000
     98      10.8823      0.00000
     99      11.5224      0.00000
    100      11.5224      0.00000
    101      11.9982      0.00000
    102      11.9982      0.00000
    103      12.6118      0.00000
    104      12.6118      0.00000
    105      12.6538      0.00000
    106      12.6538      0.00000
    107      12.7786      0.00000
    108      12.7786      0.00000
    109      12.8594      0.00000
    110      12.8594      0.00000
    111      13.1216      0.00000
    112      13.1216      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.7265      1.00000
      2      -7.7265      1.00000
      3      -6.3499      1.00000
      4      -6.3498      1.00000
      5      -5.9194      1.00000
      6      -5.9193      1.00000
      7      -5.8603      1.00000
      8      -5.8603      1.00000
      9      -5.7802      1.00000
     10      -5.7801      1.00000
     11      -5.3331      1.00000
     12      -5.3331      1.00000
     13      -5.0268      1.00000
     14      -5.0268      1.00000
     15      -4.9328      1.00000
     16      -4.9327      1.00000
     17      -4.5507      1.00000
     18      -4.5506      1.00000
     19      -4.4862      1.00000
     20      -4.4861      1.00000
     21      -4.3728      1.00000
     22      -4.3727      1.00000
     23      -3.8196      1.00000
     24      -3.8196      1.00000
     25      -3.5794      1.00000
     26      -3.5794      1.00000
     27      -3.5297      1.00000
     28      -3.5297      1.00000
     29      -3.3369      1.00000
     30      -3.3369      1.00000
     31      -3.1485      1.00000
     32      -3.1485      1.00000
     33      -3.1459      1.00000
     34      -3.1459      1.00000
     35      -3.0916      1.00000
     36      -3.0916      1.00000
     37      -2.9503      1.00000
     38      -2.9502      1.00000
     39      -2.8709      1.00000
     40      -2.8709      1.00000
     41      -2.4304      1.00000
     42      -2.4304      1.00000
     43      -2.0298      1.00000
     44      -2.0298      1.00000
     45      -1.9545      1.00000
     46      -1.9545      1.00000
     47      -1.8442      1.00000
     48      -1.8442      1.00000
     49      -1.7741      1.00000
     50      -1.7740      1.00000
     51      -1.6105      1.00000
     52      -1.6105      1.00000
     53      -1.0186      1.00000
     54      -1.0186      1.00000
     55      -1.0165      1.00000
     56      -1.0165      1.00000
     57      -0.7965      1.00000
     58      -0.7965      1.00000
     59      -0.3063      1.00000
     60      -0.3063      1.00000
     61      -0.1623      0.82363
     62      -0.1622      0.82327
     63       0.0530      0.00000
     64       0.0531      0.00000
     65       1.5827      0.00000
     66       1.5827      0.00000
     67       1.9136      0.00000
     68       1.9137      0.00000
     69       2.7714      0.00000
     70       2.7714      0.00000
     71       4.5594      0.00000
     72       4.5594      0.00000
     73       4.8213      0.00000
     74       4.8213      0.00000
     75       6.7005      0.00000
     76       6.7005      0.00000
     77       7.2873      0.00000
     78       7.2873      0.00000
     79       7.4662      0.00000
     80       7.4662      0.00000
     81       7.7757      0.00000
     82       7.7757      0.00000
     83       7.8382      0.00000
     84       7.8382      0.00000
     85       8.1352      0.00000
     86       8.1352      0.00000
     87       9.4274      0.00000
     88       9.4274      0.00000
     89       9.6085      0.00000
     90       9.6085      0.00000
     91       9.7417      0.00000
     92       9.7417      0.00000
     93       9.7815      0.00000
     94       9.7815      0.00000
     95      10.5261      0.00000
     96      10.5261      0.00000
     97      10.8822      0.00000
     98      10.8822      0.00000
     99      11.5224      0.00000
    100      11.5224      0.00000
    101      11.9982      0.00000
    102      11.9982      0.00000
    103      12.6118      0.00000
    104      12.6118      0.00000
    105      12.6538      0.00000
    106      12.6538      0.00000
    107      12.7786      0.00000
    108      12.7786      0.00000
    109      12.8594      0.00000
    110      12.8594      0.00000
    111      13.1216      0.00000
    112      13.1216      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.7265      1.00000
      2      -7.7265      1.00000
      3      -6.3499      1.00000
      4      -6.3498      1.00000
      5      -5.9194      1.00000
      6      -5.9193      1.00000
      7      -5.8603      1.00000
      8      -5.8603      1.00000
      9      -5.7802      1.00000
     10      -5.7801      1.00000
     11      -5.3331      1.00000
     12      -5.3331      1.00000
     13      -5.0268      1.00000
     14      -5.0268      1.00000
     15      -4.9328      1.00000
     16      -4.9327      1.00000
     17      -4.5508      1.00000
     18      -4.5506      1.00000
     19      -4.4862      1.00000
     20      -4.4861      1.00000
     21      -4.3728      1.00000
     22      -4.3727      1.00000
     23      -3.8196      1.00000
     24      -3.8196      1.00000
     25      -3.5794      1.00000
     26      -3.5794      1.00000
     27      -3.5297      1.00000
     28      -3.5297      1.00000
     29      -3.3369      1.00000
     30      -3.3369      1.00000
     31      -3.1485      1.00000
     32      -3.1485      1.00000
     33      -3.1459      1.00000
     34      -3.1459      1.00000
     35      -3.0916      1.00000
     36      -3.0916      1.00000
     37      -2.9503      1.00000
     38      -2.9502      1.00000
     39      -2.8709      1.00000
     40      -2.8709      1.00000
     41      -2.4304      1.00000
     42      -2.4304      1.00000
     43      -2.0298      1.00000
     44      -2.0297      1.00000
     45      -1.9545      1.00000
     46      -1.9545      1.00000
     47      -1.8442      1.00000
     48      -1.8442      1.00000
     49      -1.7741      1.00000
     50      -1.7740      1.00000
     51      -1.6105      1.00000
     52      -1.6105      1.00000
     53      -1.0186      1.00000
     54      -1.0186      1.00000
     55      -1.0166      1.00000
     56      -1.0165      1.00000
     57      -0.7965      1.00000
     58      -0.7965      1.00000
     59      -0.3063      1.00000
     60      -0.3063      1.00000
     61      -0.1623      0.82370
     62      -0.1622      0.82321
     63       0.0530      0.00000
     64       0.0531      0.00000
     65       1.5827      0.00000
     66       1.5827      0.00000
     67       1.9136      0.00000
     68       1.9137      0.00000
     69       2.7714      0.00000
     70       2.7714      0.00000
     71       4.5594      0.00000
     72       4.5594      0.00000
     73       4.8213      0.00000
     74       4.8213      0.00000
     75       6.7005      0.00000
     76       6.7005      0.00000
     77       7.2873      0.00000
     78       7.2873      0.00000
     79       7.4662      0.00000
     80       7.4662      0.00000
     81       7.7756      0.00000
     82       7.7757      0.00000
     83       7.8382      0.00000
     84       7.8382      0.00000
     85       8.1352      0.00000
     86       8.1352      0.00000
     87       9.4274      0.00000
     88       9.4275      0.00000
     89       9.6085      0.00000
     90       9.6086      0.00000
     91       9.7417      0.00000
     92       9.7417      0.00000
     93       9.7815      0.00000
     94       9.7815      0.00000
     95      10.5261      0.00000
     96      10.5261      0.00000
     97      10.8822      0.00000
     98      10.8822      0.00000
     99      11.5224      0.00000
    100      11.5224      0.00000
    101      11.9982      0.00000
    102      11.9982      0.00000
    103      12.6118      0.00000
    104      12.6118      0.00000
    105      12.6538      0.00000
    106      12.6538      0.00000
    107      12.7786      0.00000
    108      12.7786      0.00000
    109      12.8594      0.00000
    110      12.8594      0.00000
    111      13.1216      0.00000
    112      13.1216      0.00000
 Fermi energy:        -0.1294379243

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5468      1.00000
      2      -7.7790      1.00000
      3      -7.3007      1.00000
      4      -6.9144      1.00000
      5      -6.9143      1.00000
      6      -6.9143      1.00000
      7      -6.6645      1.00000
      8      -6.6645      1.00000
      9      -6.6645      1.00000
     10      -6.1082      1.00000
     11      -6.1082      1.00000
     12      -6.1082      1.00000
     13      -6.0766      1.00000
     14      -6.0766      1.00000
     15      -6.0766      1.00000
     16      -4.4361      1.00000
     17      -4.4361      1.00000
     18      -4.4361      1.00000
     19      -4.0620      1.00000
     20      -4.0620      1.00000
     21      -4.0620      1.00000
     22      -3.8947      1.00000
     23      -3.8947      1.00000
     24      -3.8485      1.00000
     25      -3.5560      1.00000
     26      -3.5560      1.00000
     27      -3.3603      1.00000
     28      -3.3508      1.00000
     29      -3.3508      1.00000
     30      -3.2636      1.00000
     31      -3.2635      1.00000
     32      -3.2635      1.00000
     33      -2.5913      1.00000
     34      -2.5913      1.00000
     35      -2.5913      1.00000
     36      -1.6581      1.00000
     37      -1.6581      1.00000
     38      -1.6217      1.00000
     39      -1.6217      1.00000
     40      -1.6217      1.00000
     41      -1.5228      1.00000
     42      -1.5227      1.00000
     43      -1.5227      1.00000
     44      -0.9245      1.00000
     45      -0.9245      1.00000
     46      -0.9189      1.00000
     47      -0.3712      1.00000
     48      -0.3712      1.00000
     49      -0.3712      1.00000
     50      -0.2818      0.99999
     51      -0.2818      0.99999
     52      -0.2818      0.99999
     53      -0.2030      0.98128
     54      -0.2030      0.98128
     55      -0.1174      0.36698
     56      -0.1173      0.36616
     57      -0.1171      0.36363
     58       0.1938      0.00000
     59       0.1938      0.00000
     60       0.1938      0.00000
     61       0.2634      0.00000
     62       0.2634      0.00000
     63       0.2635      0.00000
     64       0.6149      0.00000
     65       0.8474      0.00000
     66       0.8474      0.00000
     67       0.8474      0.00000
     68       2.6086      0.00000
     69       2.6087      0.00000
     70       2.6087      0.00000
     71       2.6231      0.00000
     72       2.6231      0.00000
     73       2.6231      0.00000
     74       5.2773      0.00000
     75       5.6972      0.00000
     76       5.7966      0.00000
     77       5.7966      0.00000
     78       5.7966      0.00000
     79       5.9724      0.00000
     80       5.9724      0.00000
     81       5.9724      0.00000
     82       6.3586      0.00000
     83       6.9220      0.00000
     84       6.9220      0.00000
     85       6.9220      0.00000
     86       7.9903      0.00000
     87       8.6397      0.00000
     88       9.6385      0.00000
     89       9.6385      0.00000
     90       9.6385      0.00000
     91      10.8334      0.00000
     92      10.8334      0.00000
     93      10.8334      0.00000
     94      11.0097      0.00000
     95      11.0231      0.00000
     96      11.0232      0.00000
     97      11.0232      0.00000
     98      11.1864      0.00000
     99      11.1864      0.00000
    100      11.1864      0.00000
    101      11.4179      0.00000
    102      12.0921      0.00000
    103      12.0921      0.00000
    104      12.0922      0.00000
    105      12.4301      0.00000
    106      12.4301      0.00000
    107      12.4302      0.00000
    108      12.5702      0.00000
    109      12.5703      0.00000
    110      12.5703      0.00000
    111      12.7951      0.00000
    112      12.7951      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7265      1.00000
      2      -7.7265      1.00000
      3      -6.3499      1.00000
      4      -6.3498      1.00000
      5      -5.9194      1.00000
      6      -5.9193      1.00000
      7      -5.8603      1.00000
      8      -5.8603      1.00000
      9      -5.7802      1.00000
     10      -5.7801      1.00000
     11      -5.3331      1.00000
     12      -5.3331      1.00000
     13      -5.0268      1.00000
     14      -5.0268      1.00000
     15      -4.9328      1.00000
     16      -4.9327      1.00000
     17      -4.5507      1.00000
     18      -4.5506      1.00000
     19      -4.4861      1.00000
     20      -4.4861      1.00000
     21      -4.3727      1.00000
     22      -4.3727      1.00000
     23      -3.8196      1.00000
     24      -3.8196      1.00000
     25      -3.5794      1.00000
     26      -3.5794      1.00000
     27      -3.5297      1.00000
     28      -3.5297      1.00000
     29      -3.3369      1.00000
     30      -3.3369      1.00000
     31      -3.1485      1.00000
     32      -3.1485      1.00000
     33      -3.1459      1.00000
     34      -3.1459      1.00000
     35      -3.0916      1.00000
     36      -3.0916      1.00000
     37      -2.9503      1.00000
     38      -2.9502      1.00000
     39      -2.8709      1.00000
     40      -2.8709      1.00000
     41      -2.4304      1.00000
     42      -2.4304      1.00000
     43      -2.0298      1.00000
     44      -2.0298      1.00000
     45      -1.9545      1.00000
     46      -1.9545      1.00000
     47      -1.8442      1.00000
     48      -1.8442      1.00000
     49      -1.7741      1.00000
     50      -1.7740      1.00000
     51      -1.6105      1.00000
     52      -1.6105      1.00000
     53      -1.0186      1.00000
     54      -1.0186      1.00000
     55      -1.0165      1.00000
     56      -1.0165      1.00000
     57      -0.7965      1.00000
     58      -0.7965      1.00000
     59      -0.3063      1.00000
     60      -0.3063      1.00000
     61      -0.1623      0.82355
     62      -0.1623      0.82332
     63       0.0530      0.00000
     64       0.0531      0.00000
     65       1.5827      0.00000
     66       1.5827      0.00000
     67       1.9136      0.00000
     68       1.9137      0.00000
     69       2.7714      0.00000
     70       2.7714      0.00000
     71       4.5594      0.00000
     72       4.5594      0.00000
     73       4.8213      0.00000
     74       4.8213      0.00000
     75       6.6984      0.00000
     76       6.6984      0.00000
     77       7.2873      0.00000
     78       7.2873      0.00000
     79       7.4638      0.00000
     80       7.4639      0.00000
     81       7.7664      0.00000
     82       7.7664      0.00000
     83       7.8382      0.00000
     84       7.8382      0.00000
     85       8.1352      0.00000
     86       8.1352      0.00000
     87       9.4274      0.00000
     88       9.4274      0.00000
     89       9.6026      0.00000
     90       9.6026      0.00000
     91       9.7408      0.00000
     92       9.7408      0.00000
     93       9.7776      0.00000
     94       9.7776      0.00000
     95      10.5250      0.00000
     96      10.5250      0.00000
     97      10.8723      0.00000
     98      10.8723      0.00000
     99      11.5204      0.00000
    100      11.5204      0.00000
    101      11.9969      0.00000
    102      11.9969      0.00000
    103      12.6106      0.00000
    104      12.6107      0.00000
    105      12.6500      0.00000
    106      12.6500      0.00000
    107      12.7772      0.00000
    108      12.7772      0.00000
    109      12.8550      0.00000
    110      12.8550      0.00000
    111      13.1185      0.00000
    112      13.1185      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.7265      1.00000
      2      -7.7265      1.00000
      3      -6.3499      1.00000
      4      -6.3498      1.00000
      5      -5.9194      1.00000
      6      -5.9193      1.00000
      7      -5.8603      1.00000
      8      -5.8603      1.00000
      9      -5.7802      1.00000
     10      -5.7801      1.00000
     11      -5.3331      1.00000
     12      -5.3331      1.00000
     13      -5.0268      1.00000
     14      -5.0268      1.00000
     15      -4.9328      1.00000
     16      -4.9327      1.00000
     17      -4.5507      1.00000
     18      -4.5506      1.00000
     19      -4.4862      1.00000
     20      -4.4861      1.00000
     21      -4.3727      1.00000
     22      -4.3727      1.00000
     23      -3.8196      1.00000
     24      -3.8196      1.00000
     25      -3.5794      1.00000
     26      -3.5794      1.00000
     27      -3.5297      1.00000
     28      -3.5297      1.00000
     29      -3.3369      1.00000
     30      -3.3369      1.00000
     31      -3.1485      1.00000
     32      -3.1485      1.00000
     33      -3.1459      1.00000
     34      -3.1459      1.00000
     35      -3.0916      1.00000
     36      -3.0916      1.00000
     37      -2.9503      1.00000
     38      -2.9502      1.00000
     39      -2.8709      1.00000
     40      -2.8709      1.00000
     41      -2.4304      1.00000
     42      -2.4304      1.00000
     43      -2.0298      1.00000
     44      -2.0298      1.00000
     45      -1.9545      1.00000
     46      -1.9545      1.00000
     47      -1.8442      1.00000
     48      -1.8442      1.00000
     49      -1.7741      1.00000
     50      -1.7740      1.00000
     51      -1.6105      1.00000
     52      -1.6105      1.00000
     53      -1.0186      1.00000
     54      -1.0186      1.00000
     55      -1.0165      1.00000
     56      -1.0165      1.00000
     57      -0.7965      1.00000
     58      -0.7965      1.00000
     59      -0.3063      1.00000
     60      -0.3063      1.00000
     61      -0.1623      0.82361
     62      -0.1622      0.82326
     63       0.0530      0.00000
     64       0.0531      0.00000
     65       1.5827      0.00000
     66       1.5827      0.00000
     67       1.9136      0.00000
     68       1.9137      0.00000
     69       2.7714      0.00000
     70       2.7714      0.00000
     71       4.5594      0.00000
     72       4.5594      0.00000
     73       4.8213      0.00000
     74       4.8213      0.00000
     75       6.6984      0.00000
     76       6.6984      0.00000
     77       7.2873      0.00000
     78       7.2873      0.00000
     79       7.4638      0.00000
     80       7.4639      0.00000
     81       7.7664      0.00000
     82       7.7664      0.00000
     83       7.8382      0.00000
     84       7.8382      0.00000
     85       8.1352      0.00000
     86       8.1352      0.00000
     87       9.4274      0.00000
     88       9.4274      0.00000
     89       9.6026      0.00000
     90       9.6026      0.00000
     91       9.7407      0.00000
     92       9.7408      0.00000
     93       9.7776      0.00000
     94       9.7776      0.00000
     95      10.5250      0.00000
     96      10.5250      0.00000
     97      10.8723      0.00000
     98      10.8723      0.00000
     99      11.5204      0.00000
    100      11.5204      0.00000
    101      11.9969      0.00000
    102      11.9969      0.00000
    103      12.6106      0.00000
    104      12.6107      0.00000
    105      12.6500      0.00000
    106      12.6500      0.00000
    107      12.7772      0.00000
    108      12.7772      0.00000
    109      12.8550      0.00000
    110      12.8550      0.00000
    111      13.1185      0.00000
    112      13.1185      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.7265      1.00000
      2      -7.7265      1.00000
      3      -6.3499      1.00000
      4      -6.3498      1.00000
      5      -5.9194      1.00000
      6      -5.9193      1.00000
      7      -5.8603      1.00000
      8      -5.8603      1.00000
      9      -5.7802      1.00000
     10      -5.7801      1.00000
     11      -5.3331      1.00000
     12      -5.3331      1.00000
     13      -5.0268      1.00000
     14      -5.0268      1.00000
     15      -4.9328      1.00000
     16      -4.9327      1.00000
     17      -4.5508      1.00000
     18      -4.5506      1.00000
     19      -4.4862      1.00000
     20      -4.4861      1.00000
     21      -4.3728      1.00000
     22      -4.3727      1.00000
     23      -3.8196      1.00000
     24      -3.8196      1.00000
     25      -3.5794      1.00000
     26      -3.5794      1.00000
     27      -3.5297      1.00000
     28      -3.5297      1.00000
     29      -3.3369      1.00000
     30      -3.3369      1.00000
     31      -3.1485      1.00000
     32      -3.1485      1.00000
     33      -3.1459      1.00000
     34      -3.1459      1.00000
     35      -3.0916      1.00000
     36      -3.0915      1.00000
     37      -2.9503      1.00000
     38      -2.9502      1.00000
     39      -2.8709      1.00000
     40      -2.8709      1.00000
     41      -2.4304      1.00000
     42      -2.4304      1.00000
     43      -2.0298      1.00000
     44      -2.0297      1.00000
     45      -1.9545      1.00000
     46      -1.9545      1.00000
     47      -1.8442      1.00000
     48      -1.8442      1.00000
     49      -1.7741      1.00000
     50      -1.7740      1.00000
     51      -1.6105      1.00000
     52      -1.6105      1.00000
     53      -1.0186      1.00000
     54      -1.0186      1.00000
     55      -1.0166      1.00000
     56      -1.0165      1.00000
     57      -0.7965      1.00000
     58      -0.7965      1.00000
     59      -0.3063      1.00000
     60      -0.3063      1.00000
     61      -0.1623      0.82368
     62      -0.1622      0.82320
     63       0.0530      0.00000
     64       0.0531      0.00000
     65       1.5827      0.00000
     66       1.5827      0.00000
     67       1.9136      0.00000
     68       1.9137      0.00000
     69       2.7714      0.00000
     70       2.7714      0.00000
     71       4.5594      0.00000
     72       4.5594      0.00000
     73       4.8213      0.00000
     74       4.8213      0.00000
     75       6.6984      0.00000
     76       6.6984      0.00000
     77       7.2873      0.00000
     78       7.2873      0.00000
     79       7.4638      0.00000
     80       7.4639      0.00000
     81       7.7664      0.00000
     82       7.7664      0.00000
     83       7.8382      0.00000
     84       7.8382      0.00000
     85       8.1352      0.00000
     86       8.1352      0.00000
     87       9.4274      0.00000
     88       9.4274      0.00000
     89       9.6026      0.00000
     90       9.6026      0.00000
     91       9.7407      0.00000
     92       9.7408      0.00000
     93       9.7776      0.00000
     94       9.7777      0.00000
     95      10.5250      0.00000
     96      10.5250      0.00000
     97      10.8723      0.00000
     98      10.8723      0.00000
     99      11.5204      0.00000
    100      11.5204      0.00000
    101      11.9969      0.00000
    102      11.9969      0.00000
    103      12.6106      0.00000
    104      12.6107      0.00000
    105      12.6500      0.00000
    106      12.6500      0.00000
    107      12.7772      0.00000
    108      12.7772      0.00000
    109      12.8550      0.00000
    110      12.8550      0.00000
    111      13.1184      0.00000
    112      13.1185      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
 -6.754  -0.000   0.000  -0.011   0.000  -6.849  -0.000   0.000
 -0.000  -6.578  -0.000   0.000  -0.011  -0.000  -6.678  -0.000
  0.000  -0.000  -6.549   0.000  -0.000   0.000  -0.000  -6.650
 -0.011   0.000   0.000  -6.578  -0.000  -0.010   0.000   0.000
  0.000  -0.011  -0.000  -0.000  -6.754   0.000  -0.010  -0.000
 -6.849  -0.000   0.000  -0.010   0.000  -6.928  -0.000   0.000
 -0.000  -6.678  -0.000   0.000  -0.010  -0.000  -6.762  -0.000
  0.000  -0.000  -6.650   0.000  -0.000   0.000  -0.000  -6.735
 -0.010   0.000   0.000  -6.678  -0.000  -0.010   0.000   0.000
  0.000  -0.010  -0.000  -0.000  -6.849   0.000  -0.010  -0.000
 -0.000  -0.000  -0.062   0.000   0.000  -0.000  -0.000  -0.061
 -0.000  -0.000  -0.091   0.000   0.000  -0.000  -0.000  -0.090
 -0.000   0.004   0.000  -0.000   0.001  -0.000   0.004   0.000
 -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000   0.002
  0.001  -0.000  -0.000   0.004  -0.000   0.001  -0.000  -0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.008   0.000
 -0.000  -0.000   0.004  -0.000   0.000  -0.000  -0.000   0.004
  0.001  -0.000  -0.000   0.007  -0.000   0.001  -0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
 -6.754   0.000  -0.000  -0.011  -0.000  -6.849   0.000  -0.000
  0.000  -6.578   0.000  -0.000  -0.011   0.000  -6.678   0.000
 -0.000   0.000  -6.549  -0.000   0.000  -0.000   0.000  -6.650
 -0.011  -0.000  -0.000  -6.578   0.000  -0.010  -0.000  -0.000
 -0.000  -0.011   0.000   0.000  -6.754  -0.000  -0.010   0.000
 -6.849   0.000  -0.000  -0.010  -0.000  -6.928   0.000  -0.000
  0.000  -6.678   0.000  -0.000  -0.010   0.000  -6.762   0.000
 -0.000   0.000  -6.650  -0.000   0.000  -0.000   0.000  -6.735
 -0.010  -0.000  -0.000  -6.678   0.000  -0.010  -0.000  -0.000
 -0.000  -0.010   0.000   0.000  -6.849  -0.000  -0.010   0.000
  0.000   0.000  -0.062  -0.000  -0.000   0.000   0.000  -0.061
  0.000   0.000  -0.091  -0.000  -0.000   0.000   0.000  -0.090
 -0.000   0.004  -0.000   0.000   0.001  -0.000   0.004  -0.000
  0.000   0.000   0.001  -0.000  -0.000   0.000   0.000   0.002
  0.001   0.000   0.000   0.004  -0.000   0.001   0.000   0.000
 -0.000   0.007  -0.000   0.000   0.001  -0.000   0.008  -0.000
  0.000   0.000   0.004  -0.000  -0.000   0.000   0.000   0.004
  0.001   0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.551  -0.000   0.000  -0.282   0.000  -1.714   0.000  -0.000   0.074  -0.000  -0.000   0.000   0.000   0.000  -0.055  -0.000
 -0.000   4.425  -0.000  -0.000  -0.282   0.000  -2.556   0.000   0.000   0.090   0.000  -0.000  -0.266   0.000   0.000   0.021
  0.000  -0.000   4.738  -0.000  -0.000  -0.000   0.000  -3.106   0.000   0.000   1.096  -0.185  -0.000  -0.394   0.000   0.000
 -0.282  -0.000  -0.000   4.425  -0.000   0.090   0.000  -0.000  -2.556   0.000  -0.000   0.000   0.000   0.000  -0.266  -0.000
  0.000  -0.282  -0.000  -0.000   2.551  -0.000   0.074   0.000   0.000  -1.714   0.000  -0.000  -0.055   0.000   0.000   0.002
 -1.714   0.000  -0.000   0.090  -0.000   2.472  -0.000   0.000   0.061   0.000  -0.000   0.000  -0.000  -0.000   0.054   0.000
  0.000  -2.556   0.000   0.000   0.074  -0.000   2.552  -0.000  -0.000   0.061   0.000  -0.000   0.259   0.000  -0.000  -0.019
 -0.000   0.000  -3.106  -0.000   0.000   0.000  -0.000   3.287   0.000  -0.000  -0.861   0.085   0.000   0.427  -0.000  -0.000
  0.074   0.000   0.000  -2.556   0.000   0.061  -0.000   0.000   2.552  -0.000   0.000  -0.000  -0.000  -0.000   0.259   0.000
 -0.000   0.090   0.000   0.000  -1.714   0.000   0.061  -0.000  -0.000   2.472   0.000  -0.000   0.054  -0.000  -0.000  -0.002
 -0.000   0.000   1.096  -0.000   0.000  -0.000   0.000  -0.861   0.000   0.000   2.432  -0.505   0.000   0.190  -0.000   0.000
  0.000  -0.000  -0.185   0.000  -0.000   0.000  -0.000   0.085  -0.000  -0.000  -0.505   0.128  -0.000  -0.075   0.000  -0.000
  0.000  -0.266  -0.000   0.000  -0.055  -0.000   0.259   0.000  -0.000   0.054   0.000  -0.000   0.251   0.000  -0.000  -0.014
  0.000   0.000  -0.394   0.000   0.000  -0.000   0.000   0.427  -0.000  -0.000   0.190  -0.075   0.000   0.160  -0.000  -0.000
 -0.055   0.000   0.000  -0.266   0.000   0.054  -0.000  -0.000   0.259  -0.000  -0.000   0.000  -0.000  -0.000   0.251   0.000
 -0.000   0.021   0.000  -0.000   0.002   0.000  -0.019  -0.000   0.000  -0.002   0.000  -0.000  -0.014  -0.000   0.000   0.001
 -0.000  -0.000   0.018  -0.000   0.000   0.000  -0.000  -0.023   0.000  -0.000  -0.016   0.005  -0.000  -0.009   0.000   0.000
  0.002  -0.000  -0.000   0.021  -0.000  -0.002   0.000   0.000  -0.019   0.000   0.000  -0.000   0.000   0.000  -0.014  -0.000
 total augmentation occupancy for first ion, spin component:            2
 -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   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
  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  -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
  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  -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
  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  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000


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


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.147        -0.148
    CHARGE:  cpu time      0.3477: real time      0.3479
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      2.7072: real time      2.7075
    STRESS:  cpu time      4.2140: real time      4.2147
    FORCOR:  cpu time      0.0599: real time      0.0599
    FORHAR:  cpu time      0.0074: real time      0.0074
    MIXING:  cpu time      0.1535: real time      0.1536
    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   250.55685   250.55685   250.55685
  Ewald   36151.45459 36151.45459-42831.27829    -0.00000     0.00000     0.00000
  Hartree 37950.02214 37950.02210-37424.31592    -0.00000     0.00001    -0.00000
  E(xc)    -530.79551  -530.79550  -537.47916     0.00000    -0.00000     0.00000
  Local  -76213.75192-76213.75166 78019.89557    -0.00006    -0.00005     0.00000
  n-local    48.65649    48.65648    54.72177     0.00000     0.00000     0.00000
  augment   616.09992   616.09984   660.46067     0.00005     0.00001     0.00000
  Kinetic  1711.62359  1711.62352  1826.52906    -0.00001     0.00002     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.13384   -16.13378    19.09056    -0.00001    -0.00001     0.00000
  in kB     -47.31538   -47.31521    55.98648    -0.00003    -0.00003     0.00001
  external pressure =      -12.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.817E-05 -.110E-04 0.181E+04   0.467E-12 0.287E-12 -.181E+04   -.134E-05 0.111E-05 -.124E+01   0.967E-05 0.868E-05 0.651E-03
   0.834E-05 -.136E-04 0.181E+04   0.487E-12 0.287E-12 -.181E+04   0.128E-05 0.506E-06 -.124E+01   -.977E-05 0.118E-04 0.646E-03
   -.255E-05 0.164E-04 0.181E+04   0.482E-12 0.287E-12 -.181E+04   -.391E-06 -.205E-06 -.124E+01   0.284E-05 -.161E-04 0.632E-03
   0.246E-05 0.718E-05 0.181E+04   0.501E-12 0.277E-12 -.181E+04   0.526E-06 -.157E-05 -.124E+01   -.284E-05 -.518E-05 0.633E-03
   0.157E-04 -.151E-04 0.122E-03   -.161E-11 -.851E-12 0.669E-13   -.643E-07 -.134E-07 -.239E-05   -.161E-04 0.153E-04 -.122E-03
   -.158E-04 -.225E-04 0.127E-03   -.159E-11 -.861E-12 -.184E-13   -.409E-08 -.824E-07 -.283E-05   0.163E-04 0.228E-04 -.127E-03
   -.630E-05 0.953E-05 0.151E-03   -.158E-11 -.865E-12 -.293E-13   -.128E-06 0.175E-06 -.874E-06   0.647E-05 -.958E-05 -.153E-03
   0.630E-05 0.278E-04 0.135E-03   -.157E-11 -.866E-12 -.485E-13   0.556E-07 -.130E-07 -.182E-05   -.643E-05 -.282E-04 -.136E-03
   -.137E-05 -.650E-05 -.181E+04   0.108E-11 0.579E-12 0.181E+04   -.490E-06 0.199E-05 0.124E+01   0.166E-05 0.416E-05 -.778E-03
   0.156E-05 -.150E-04 -.181E+04   0.109E-11 0.575E-12 0.181E+04   0.353E-06 0.582E-06 0.124E+01   -.173E-05 0.144E-04 -.778E-03
   -.783E-05 0.125E-04 -.181E+04   0.110E-11 0.576E-12 0.181E+04   -.150E-05 -.499E-06 0.124E+01   0.942E-05 -.106E-04 -.780E-03
   0.779E-05 0.110E-04 -.181E+04   0.112E-11 0.571E-12 0.181E+04   0.158E-05 -.103E-05 0.124E+01   -.945E-05 -.868E-05 -.779E-03
 -----------------------------------------------------------------------------------------------
   0.123E-06 0.768E-06 0.113E-02   -.242E-13 -.371E-14 0.227E-12   -.126E-06 0.956E-06 -.579E-04   -.859E-08 -.126E-05 -.109E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000000     -0.000001     -1.063887
      4.15779      0.80017      8.00000        -0.000000     -0.000001     -1.063883
      2.77186      3.20067      8.00000        -0.000000      0.000000     -1.063880
      5.54372      3.20067      8.00000         0.000000      0.000000     -1.063882
      5.54372      1.60033     10.26321        -0.000000      0.000000     -0.000001
      2.77186      1.60033     10.26321         0.000000      0.000000     -0.000002
      6.92965      4.00083     10.26321         0.000000      0.000000     -0.000001
      4.15779      4.00083     10.26321        -0.000000     -0.000000     -0.000001
      0.00000      0.00000     12.52643        -0.000000     -0.000000      1.063885
      2.77186      0.00000     12.52643         0.000000     -0.000000      1.063884
      1.38593      2.40050     12.52643         0.000000      0.000001      1.063884
      4.15779      2.40050     12.52643        -0.000000      0.000001      1.063885
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000018


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -70.20672595 eV

  energy  without entropy=      -70.15766588  energy(sigma->0) =      -70.18219591
 


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


    POTLOK:  cpu time      2.8852: real time      2.8859


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




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


      MLFF:  cpu time      0.0006: real time      0.0013
    WAVPRE:  cpu time      0.2830: real time      0.2831
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.3122: real time      0.3123
     LOOP+:  cpu time    171.4526: real time    171.5063


--------------------------------------- Ionic step        2  -------------------------------------------




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


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.7637: real time      2.7645
     EDDAV:  cpu time      2.2393: real time      2.2405
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3364: real time      0.3365
    MIXING:  cpu time      0.0939: real time      0.0939
    --------------------------------------------
      LOOP:  cpu time      5.5461: real time      5.5484

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1008400E+00  (-0.2165983E+01)
 number of electron     120.0000014 magnetization       0.0000236
 augmentation part       37.2919992 magnetization       0.0000268

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000001 electrons x Angstroem
 Tr[quadrupol]      -639.919903

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000001 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15339E+00    rms(broyden)= 0.15339E+00
  rms(prec ) = 0.15985E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55685193
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38255.06711745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.41490207
  PAW double counting   =     10701.67143306   -10394.22524385
  entropy T*S    EENTRO =        -0.03120285
  eigenvalues    EBANDS =      -408.22854744
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.30756526 eV

  energy without entropy =      -70.27636241  energy(sigma->0) =      -70.29196384


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




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


    POTLOK:  cpu time      0.0996: real time      0.0997
    SETDIJ:  cpu time      2.7495: real time      2.7505
     EDDAV:  cpu time      2.2715: real time      2.2721
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3082: real time      0.3083
    MIXING:  cpu time      0.1149: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time      5.5449: real time      5.5465

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.8927323E-01  (-0.3811064E-01)
 number of electron     120.0000014 magnetization       0.0000247
 augmentation part       37.3085966 magnetization      -0.0000019

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.019464 electrons x Angstroem
 Tr[quadrupol]      -639.819156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000063 eV
 added-field ion interaction         -0.007941 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39407E+00    rms(broyden)= 0.39407E+00
  rms(prec ) = 0.44197E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2544
  0.2544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54884739
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38252.27664928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.43879439
  PAW double counting   =     10680.40290662   -10372.82610169
  entropy T*S    EENTRO =        -0.06253381
  eigenvalues    EBANDS =      -411.22346138
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.39683849 eV

  energy without entropy =      -70.33430468  energy(sigma->0) =      -70.36557158


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1230: real time      0.1231
    SETDIJ:  cpu time      2.7490: real time      2.7496
     EDDAV:  cpu time      2.2907: real time      2.2914
       DOS:  cpu time      0.0010: real time      0.0009
    CHARGE:  cpu time      0.3066: real time      0.3067
    MIXING:  cpu time      0.1052: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time      5.5755: real time      5.5769

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.5916016E-01  (-0.1977202E-01)
 number of electron     120.0000014 magnetization       0.0000259
 augmentation part       37.2877871 magnetization       0.0000155

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011325 electrons x Angstroem
 Tr[quadrupol]      -639.931674

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.004621 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12767E+00    rms(broyden)= 0.12767E+00
  rms(prec ) = 0.14494E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6585
  1.1327  0.1844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.56145088
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38255.54949527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.41786860
  PAW double counting   =     10680.52384246   -10372.91882382
  entropy T*S    EENTRO =        -0.03095217
  eigenvalues    EBANDS =      -407.94292830
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.33767833 eV

  energy without entropy =      -70.30672617  energy(sigma->0) =      -70.32220225


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




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1154: real time      0.1155
    SETDIJ:  cpu time      2.7562: real time      2.7570
     EDDAV:  cpu time      2.2609: real time      2.2614
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3025: real time      0.3026
    MIXING:  cpu time      0.1060: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time      5.5420: real time      5.5435

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.2231153E-02  (-0.1056090E-01)
 number of electron     120.0000014 magnetization       0.0000273
 augmentation part       37.2887990 magnetization       0.0000106

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.018154 electrons x Angstroem
 Tr[quadrupol]      -639.950040

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000055 eV
 added-field ion interaction         -0.007407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12440E+00    rms(broyden)= 0.12440E+00
  rms(prec ) = 0.14927E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6856
  1.6814  0.1877  0.1877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54938993
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38256.12022901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.41525565
  PAW double counting   =     10670.94747783   -10363.30682325
  entropy T*S    EENTRO =        -0.03628979
  eigenvalues    EBANDS =      -407.38558781
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.33544718 eV

  energy without entropy =      -70.29915739  energy(sigma->0) =      -70.31730228


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.7572: real time      2.7578
     EDDAV:  cpu time      2.2842: real time      2.2848
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3033: real time      0.3033
    MIXING:  cpu time      0.1075: real time      0.1075
    --------------------------------------------
      LOOP:  cpu time      5.5655: real time      5.5669

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1132845E-01  (-0.5230605E-02)
 number of electron     120.0000014 magnetization       0.0000323
 augmentation part       37.2900723 magnetization       0.0000079

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.002468 electrons x Angstroem
 Tr[quadrupol]      -639.949046

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.001007 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42755E-01    rms(broyden)= 0.42755E-01
  rms(prec ) = 0.48751E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9353
  2.5606  0.8017  0.2075  0.1716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55785719
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38256.14357584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.41596122
  PAW double counting   =     10661.56498021   -10353.87306693
  entropy T*S    EENTRO =        -0.04066560
  eigenvalues    EBANDS =      -407.40696827
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.32411873 eV

  energy without entropy =      -70.28345313  energy(sigma->0) =      -70.30378593


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.7553: real time      2.7560
     EDDAV:  cpu time      2.2549: real time      2.2558
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3194: real time      0.3194
    MIXING:  cpu time      0.1090: real time      0.1091
    --------------------------------------------
      LOOP:  cpu time      5.5519: real time      5.5538

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.7860911E-03  (-0.6849014E-03)
 number of electron     120.0000014 magnetization       0.0000421
 augmentation part       37.2933467 magnetization      -0.0000029

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004107 electrons x Angstroem
 Tr[quadrupol]      -639.930259

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.001675 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25265E-01    rms(broyden)= 0.25264E-01
  rms(prec ) = 0.27983E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9660
  2.6146  0.9187  0.9187  0.2088  0.1692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55517317
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38255.57118463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.41887283
  PAW double counting   =     10651.82096280   -10344.07149804
  entropy T*S    EENTRO =        -0.04676220
  eigenvalues    EBANDS =      -408.03025584
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.32333264 eV

  energy without entropy =      -70.27657044  energy(sigma->0) =      -70.29995154


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




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1242: real time      0.1249
    SETDIJ:  cpu time      2.7411: real time      2.7416
     EDDAV:  cpu time      2.3448: real time      2.3455
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3104: real time      0.3104
    MIXING:  cpu time      0.1002: real time      0.1002
    --------------------------------------------
      LOOP:  cpu time      5.6217: real time      5.6236

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.3720296E-03  (-0.6026910E-04)
 number of electron     120.0000014 magnetization       0.0000599
 augmentation part       37.2925842 magnetization      -0.0000142

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.002975 electrons x Angstroem
 Tr[quadrupol]      -639.926428

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.001214 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70154E-02    rms(broyden)= 0.70154E-02
  rms(prec ) = 0.84295E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9917
  2.3860  1.2080  1.2080  0.7701  0.2090  0.1693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55563621
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38255.46450743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.42086426
  PAW double counting   =     10650.50341002   -10342.74641754
  entropy T*S    EENTRO =        -0.04477144
  eigenvalues    EBANDS =      -408.14853397
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.32296061 eV

  energy without entropy =      -70.27818917  energy(sigma->0) =      -70.30057489


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




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1041: real time      0.1042
    SETDIJ:  cpu time      2.7422: real time      2.7429
     EDDAV:  cpu time      2.4131: real time      2.4136
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3084: real time      0.3086
    MIXING:  cpu time      0.1007: real time      0.1007
    --------------------------------------------
      LOOP:  cpu time      5.6695: real time      5.6708

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.8096264E-04  (-0.3075872E-04)
 number of electron     120.0000014 magnetization       0.0000850
 augmentation part       37.2922227 magnetization      -0.0000379

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001621 electrons x Angstroem
 Tr[quadrupol]      -639.926105

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000661 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31437E-02    rms(broyden)= 0.31436E-02
  rms(prec ) = 0.36549E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9741
  2.2262  1.3795  1.3795  0.1693  0.2089  0.7276  0.7276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55618979
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38255.45508741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.42187972
  PAW double counting   =     10651.20403972   -10343.45210318
  entropy T*S    EENTRO =        -0.04432904
  eigenvalues    EBANDS =      -408.15482854
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.32287965 eV

  energy without entropy =      -70.27855061  energy(sigma->0) =      -70.30071513


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




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1026: real time      0.1026
    SETDIJ:  cpu time      2.7390: real time      2.7396
     EDDAV:  cpu time      2.2912: real time      2.2916
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3099: real time      0.3100
    MIXING:  cpu time      0.1031: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time      5.5468: real time      5.5480

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.5074879E-05  (-0.4865373E-05)
 number of electron     120.0000014 magnetization       0.0001090
 augmentation part       37.2921002 magnetization      -0.0000814

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001658 electrons x Angstroem
 Tr[quadrupol]      -639.926454

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000677 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25784E-02    rms(broyden)= 0.25784E-02
  rms(prec ) = 0.28099E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9324
  2.0674  2.0674  1.0600  0.8169  0.8169  0.1693  0.2090  0.2527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55617442
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38255.46643467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.42233877
  PAW double counting   =     10651.17323426   -10343.42142655
  entropy T*S    EENTRO =        -0.04442475
  eigenvalues    EBANDS =      -408.14369534
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.32287457 eV

  energy without entropy =      -70.27844982  energy(sigma->0) =      -70.30066220


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




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1012: real time      0.1014
    SETDIJ:  cpu time      2.7383: real time      2.7387
     EDDAV:  cpu time      2.3843: real time      2.3849
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3083: real time      0.3083
    MIXING:  cpu time      0.1047: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time      5.6376: real time      5.6389

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.2842869E-05  (-0.2404259E-05)
 number of electron     120.0000014 magnetization       0.0001938
 augmentation part       37.2920735 magnetization      -0.0000601

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001676 electrons x Angstroem
 Tr[quadrupol]      -639.926744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000684 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14769E-02    rms(broyden)= 0.14769E-02
  rms(prec ) = 0.15544E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9724
  2.2190  2.2190  0.9722  0.9722  0.8970  0.8970  0.1693  0.2090  0.1967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55616723
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38255.47478389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.42257486
  PAW double counting   =     10651.08866411   -10343.33662146
  entropy T*S    EENTRO =        -0.04448185
  eigenvalues    EBANDS =      -408.13575001
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.32287173 eV

  energy without entropy =      -70.27838988  energy(sigma->0) =      -70.30063080


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




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1012: real time      0.1013
    SETDIJ:  cpu time      2.7376: real time      2.7384
     EDDAV:  cpu time      1.9482: real time      1.9488
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3107: real time      0.3107
    MIXING:  cpu time      0.1042: real time      0.1043
    --------------------------------------------
      LOOP:  cpu time      5.2029: real time      5.2044

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.1264896E-05  (-0.3479095E-06)
 number of electron     120.0000014 magnetization       0.0003207
 augmentation part       37.2921397 magnetization      -0.0001579

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001556 electrons x Angstroem
 Tr[quadrupol]      -639.927613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000635 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78824E-03    rms(broyden)= 0.78823E-03
  rms(prec ) = 0.86125E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9834
  2.3428  2.1701  1.1113  1.1113  0.9452  0.9452  0.6340  0.1693  0.2090  0.1964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55621618
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38255.49465486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.42271551
  PAW double counting   =     10650.79319592   -10343.04031410
  entropy T*S    EENTRO =        -0.04460130
  eigenvalues    EBANDS =      -408.11678710
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.32287046 eV

  energy without entropy =      -70.27826916  energy(sigma->0) =      -70.30056981


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




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1006: real time      0.1007
    SETDIJ:  cpu time      2.7486: real time      2.7499
     EDDAV:  cpu time      1.9358: real time      1.9363
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3075: real time      0.3076
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      5.2125: real time      5.2145

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1740817E-05  (-0.5108800E-07)
 number of electron     120.0000014 magnetization       0.0004384
 augmentation part       37.2921445 magnetization      -0.0003707

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001420 electrons x Angstroem
 Tr[quadrupol]      -639.928384

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000580 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42557E-03    rms(broyden)= 0.42557E-03
  rms(prec ) = 0.45601E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8947
  2.3429  2.1695  1.1106  1.1106  0.9455  0.9455  0.6341  0.1693  0.2090  0.1964
  0.0083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55627157
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38255.51233728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.42272621
  PAW double counting   =     10650.70903597   -10342.95592124
  entropy T*S    EENTRO =        -0.04457351
  eigenvalues    EBANDS =      -408.09942971
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.32286872 eV

  energy without entropy =      -70.27829521  energy(sigma->0) =      -70.30058197


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




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1141: real time      0.1143
    SETDIJ:  cpu time      2.7533: real time      2.7539
     EDDAV:  cpu time      1.9095: real time      1.9098
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3013: real time      0.3014
    MIXING:  cpu time      0.1175: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time      5.1968: real time      5.1980

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.1674081E-05  (-0.1091859E-07)
 number of electron     120.0000014 magnetization       0.0003652
 augmentation part       37.2921427 magnetization      -0.0007448

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001367 electrons x Angstroem
 Tr[quadrupol]      -639.928760

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000558 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37732E-03    rms(broyden)= 0.37732E-03
  rms(prec ) = 0.39437E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9543
  2.3781  2.1968  0.9473  1.1737  1.1737  0.9130  0.9130  0.6884  0.1693  0.2090
  0.4932  0.1966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55629346
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38255.52087750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.42273171
  PAW double counting   =     10650.69082957   -10342.93768011
  entropy T*S    EENTRO =        -0.04456353
  eigenvalues    EBANDS =      -408.09095992
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.32286705 eV

  energy without entropy =      -70.27830352  energy(sigma->0) =      -70.30058528


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




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      2.7549: real time      2.7557
     EDDAV:  cpu time      1.7882: real time      1.7885
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3055: real time      0.3058
    MIXING:  cpu time      0.1206: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      5.0807: real time      5.0823

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1095206E-05  (-0.2494426E-08)
 number of electron     120.0000014 magnetization       0.0002037
 augmentation part       37.2921440 magnetization      -0.0007152

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001380 electrons x Angstroem
 Tr[quadrupol]      -639.928661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000563 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38770E-03    rms(broyden)= 0.38770E-03
  rms(prec ) = 0.41175E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9724
  2.4702  2.2146  1.3498  1.2857  1.2857  0.8667  0.8667  0.8121  0.6041  0.1693
  0.2090  0.1965  0.3110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55628821
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38255.51873855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.42272778
  PAW double counting   =     10650.69198048   -10342.93883892
  entropy T*S    EENTRO =        -0.04456617
  eigenvalues    EBANDS =      -408.09308026
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.32286814 eV

  energy without entropy =      -70.27830198  energy(sigma->0) =      -70.30058506


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




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1130: real time      0.1130
    SETDIJ:  cpu time      2.7665: real time      2.7674
     EDDAV:  cpu time      1.8913: real time      1.8924
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3071: real time      0.3071
    MIXING:  cpu time      0.1237: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      5.2025: real time      5.2047

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.2161469E-05  (-0.1895184E-07)
 number of electron     120.0000014 magnetization       0.0000521
 augmentation part       37.2921446 magnetization      -0.0004562

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001374 electrons x Angstroem
 Tr[quadrupol]      -639.928686

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000561 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35822E-03    rms(broyden)= 0.35822E-03
  rms(prec ) = 0.38828E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9701
  2.5873  1.5100  2.1957  1.3934  1.3934  0.8735  0.8735  0.8795  0.6560  0.4350
  0.1693  0.1966  0.2090  0.2098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55629054
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38255.51966117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.42272042
  PAW double counting   =     10650.68130008   -10342.92813164
  entropy T*S    EENTRO =        -0.04456119
  eigenvalues    EBANDS =      -408.09218664
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.32287031 eV

  energy without entropy =      -70.27830912  energy(sigma->0) =      -70.30058971


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




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1149: real time      0.1150
    SETDIJ:  cpu time      2.7773: real time      2.7783
     EDDAV:  cpu time      1.9152: real time      1.9157
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3362: real time      0.3363
    MIXING:  cpu time      0.1280: real time      0.1280
    --------------------------------------------
      LOOP:  cpu time      5.2726: real time      5.2744

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1233107E-05  (-0.1449249E-07)
 number of electron     120.0000014 magnetization      -0.0000170
 augmentation part       37.2921419 magnetization      -0.0001483

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001333 electrons x Angstroem
 Tr[quadrupol]      -639.928980

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000544 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13675E-03    rms(broyden)= 0.13675E-03
  rms(prec ) = 0.16354E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9791
  2.5999  1.5895  1.9996  1.5086  1.5086  0.8986  0.8986  0.9368  0.9368  0.6316
  0.3990  0.1693  0.2090  0.1965  0.2041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55630711
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38255.52659129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.42271889
  PAW double counting   =     10650.66357590   -10342.91035921
  entropy T*S    EENTRO =        -0.04455017
  eigenvalues    EBANDS =      -408.08533204
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.32287154 eV

  energy without entropy =      -70.27832137  energy(sigma->0) =      -70.30059645


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




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.7714: real time      2.7727
     EDDAV:  cpu time      1.9023: real time      1.9028
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.7854: real time      4.7871

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.3312962E-06  (-0.4566403E-08)
 number of electron     120.0000014 magnetization      -0.0000170
 augmentation part       37.2921419 magnetization      -0.0001483

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001272 electrons x Angstroem
 Tr[quadrupol]      -639.929448

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.000519 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55633206
  Ewald energy   TEWEN  =     29249.22834385
  -Hartree energ DENC   =    -38255.53674500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.42273791
  PAW double counting   =     10650.65765225   -10342.90442226
  entropy T*S    EENTRO =        -0.04454520
  eigenvalues    EBANDS =      -408.07524091
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.32287187 eV

  energy without entropy =      -70.27832667  energy(sigma->0) =      -70.30059927


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059
  (the norm of the test charge is              1.0000)
       1 -73.9136       2 -73.9136       3 -73.9136       4 -73.9136       5 -74.3775
       6 -74.3775       7 -74.3775       8 -74.3775       9 -73.8828      10 -73.8828
      11 -73.8828      12 -73.8827
 
 
 
 E-fermi :  -0.1475     XC(G=0):  -5.3596     alpha+bet : -5.5035

 val. band max:       -0.1851702340   @ k =   0.0000   0.5000   0.0000
 cond. band min:      -0.1293128170   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0558574169
 Fermi energy:        -0.1474822058

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5068      1.00000
      2      -7.7568      1.00000
      3      -7.2809      1.00000
      4      -6.8905      1.00000
      5      -6.8905      1.00000
      6      -6.8904      1.00000
      7      -6.6228      1.00000
      8      -6.6228      1.00000
      9      -6.6228      1.00000
     10      -6.0654      1.00000
     11      -6.0654      1.00000
     12      -6.0654      1.00000
     13      -6.0469      1.00000
     14      -6.0469      1.00000
     15      -6.0469      1.00000
     16      -4.4057      1.00000
     17      -4.4057      1.00000
     18      -4.4057      1.00000
     19      -4.0719      1.00000
     20      -4.0719      1.00000
     21      -4.0719      1.00000
     22      -3.8885      1.00000
     23      -3.8885      1.00000
     24      -3.8687      1.00000
     25      -3.5255      1.00000
     26      -3.5255      1.00000
     27      -3.3534      1.00000
     28      -3.3283      1.00000
     29      -3.3283      1.00000
     30      -3.2096      1.00000
     31      -3.2096      1.00000
     32      -3.2096      1.00000
     33      -2.5597      1.00000
     34      -2.5597      1.00000
     35      -2.5597      1.00000
     36      -1.6469      1.00000
     37      -1.6469      1.00000
     38      -1.5919      1.00000
     39      -1.5919      1.00000
     40      -1.5919      1.00000
     41      -1.5259      1.00000
     42      -1.5259      1.00000
     43      -1.5259      1.00000
     44      -0.9188      1.00000
     45      -0.8969      1.00000
     46      -0.8969      1.00000
     47      -0.3891      1.00000
     48      -0.3891      1.00000
     49      -0.3891      1.00000
     50      -0.2924      0.99998
     51      -0.2924      0.99998
     52      -0.2924      0.99998
     53      -0.2168      0.97507
     54      -0.2168      0.97507
     55      -0.1293      0.30366
     56      -0.1292      0.30255
     57      -0.1292      0.30223
     58       0.2079      0.00000
     59       0.2080      0.00000
     60       0.2080      0.00000
     61       0.2721      0.00000
     62       0.2721      0.00000
     63       0.2721      0.00000
     64       0.6004      0.00000
     65       0.8607      0.00000
     66       0.8607      0.00000
     67       0.8607      0.00000
     68       2.5913      0.00000
     69       2.5913      0.00000
     70       2.5913      0.00000
     71       2.6127      0.00000
     72       2.6127      0.00000
     73       2.6127      0.00000
     74       5.2647      0.00000
     75       5.6840      0.00000
     76       5.7921      0.00000
     77       5.7921      0.00000
     78       5.7921      0.00000
     79       5.9773      0.00000
     80       5.9773      0.00000
     81       5.9773      0.00000
     82       6.3735      0.00000
     83       6.8750      0.00000
     84       6.8750      0.00000
     85       6.8750      0.00000
     86       7.9846      0.00000
     87       8.6009      0.00000
     88       9.5703      0.00000
     89       9.5703      0.00000
     90       9.5703      0.00000
     91      10.7959      0.00000
     92      10.7959      0.00000
     93      10.7959      0.00000
     94      10.9521      0.00000
     95      11.0204      0.00000
     96      11.0204      0.00000
     97      11.0204      0.00000
     98      11.1595      0.00000
     99      11.1595      0.00000
    100      11.1596      0.00000
    101      11.4310      0.00000
    102      12.0810      0.00000
    103      12.0810      0.00000
    104      12.0810      0.00000
    105      12.4283      0.00000
    106      12.4283      0.00000
    107      12.4283      0.00000
    108      12.5934      0.00000
    109      12.5934      0.00000
    110      12.5934      0.00000
    111      12.7645      0.00000
    112      12.7645      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6845      1.00000
      2      -7.6845      1.00000
      3      -6.3176      1.00000
      4      -6.3176      1.00000
      5      -5.8977      1.00000
      6      -5.8977      1.00000
      7      -5.8077      1.00000
      8      -5.8077      1.00000
      9      -5.7298      1.00000
     10      -5.7298      1.00000
     11      -5.3118      1.00000
     12      -5.3118      1.00000
     13      -4.9928      1.00000
     14      -4.9927      1.00000
     15      -4.8944      1.00000
     16      -4.8944      1.00000
     17      -4.5206      1.00000
     18      -4.5205      1.00000
     19      -4.4414      1.00000
     20      -4.4414      1.00000
     21      -4.3489      1.00000
     22      -4.3488      1.00000
     23      -3.8255      1.00000
     24      -3.8255      1.00000
     25      -3.5576      1.00000
     26      -3.5576      1.00000
     27      -3.5144      1.00000
     28      -3.5144      1.00000
     29      -3.3180      1.00000
     30      -3.3180      1.00000
     31      -3.1380      1.00000
     32      -3.1380      1.00000
     33      -3.1358      1.00000
     34      -3.1358      1.00000
     35      -3.0793      1.00000
     36      -3.0793      1.00000
     37      -2.8981      1.00000
     38      -2.8981      1.00000
     39      -2.8592      1.00000
     40      -2.8592      1.00000
     41      -2.4184      1.00000
     42      -2.4184      1.00000
     43      -2.0416      1.00000
     44      -2.0415      1.00000
     45      -1.9539      1.00000
     46      -1.9539      1.00000
     47      -1.8245      1.00000
     48      -1.8244      1.00000
     49      -1.7759      1.00000
     50      -1.7758      1.00000
     51      -1.5969      1.00000
     52      -1.5969      1.00000
     53      -1.0353      1.00000
     54      -1.0353      1.00000
     55      -1.0132      1.00000
     56      -1.0132      1.00000
     57      -0.8108      1.00000
     58      -0.8107      1.00000
     59      -0.3210      1.00000
     60      -0.3210      1.00000
     61      -0.1852      0.85690
     62      -0.1852      0.85687
     63       0.0344      0.00000
     64       0.0345      0.00000
     65       1.5477      0.00000
     66       1.5477      0.00000
     67       1.9173      0.00000
     68       1.9174      0.00000
     69       2.7737      0.00000
     70       2.7737      0.00000
     71       4.5309      0.00000
     72       4.5309      0.00000
     73       4.7837      0.00000
     74       4.7837      0.00000
     75       6.6773      0.00000
     76       6.6773      0.00000
     77       7.2832      0.00000
     78       7.2833      0.00000
     79       7.4440      0.00000
     80       7.4440      0.00000
     81       7.7745      0.00000
     82       7.7745      0.00000
     83       7.8470      0.00000
     84       7.8470      0.00000
     85       8.1131      0.00000
     86       8.1131      0.00000
     87       9.4081      0.00000
     88       9.4081      0.00000
     89       9.5904      0.00000
     90       9.5904      0.00000
     91       9.7210      0.00000
     92       9.7210      0.00000
     93       9.7598      0.00000
     94       9.7598      0.00000
     95      10.5095      0.00000
     96      10.5095      0.00000
     97      10.8788      0.00000
     98      10.8788      0.00000
     99      11.5024      0.00000
    100      11.5024      0.00000
    101      11.9922      0.00000
    102      11.9922      0.00000
    103      12.5970      0.00000
    104      12.5970      0.00000
    105      12.6349      0.00000
    106      12.6349      0.00000
    107      12.7649      0.00000
    108      12.7649      0.00000
    109      12.8439      0.00000
    110      12.8439      0.00000
    111      13.1073      0.00000
    112      13.1073      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.6845      1.00000
      2      -7.6845      1.00000
      3      -6.3176      1.00000
      4      -6.3176      1.00000
      5      -5.8977      1.00000
      6      -5.8977      1.00000
      7      -5.8077      1.00000
      8      -5.8077      1.00000
      9      -5.7298      1.00000
     10      -5.7298      1.00000
     11      -5.3118      1.00000
     12      -5.3118      1.00000
     13      -4.9928      1.00000
     14      -4.9927      1.00000
     15      -4.8944      1.00000
     16      -4.8944      1.00000
     17      -4.5206      1.00000
     18      -4.5205      1.00000
     19      -4.4414      1.00000
     20      -4.4414      1.00000
     21      -4.3489      1.00000
     22      -4.3488      1.00000
     23      -3.8255      1.00000
     24      -3.8255      1.00000
     25      -3.5576      1.00000
     26      -3.5576      1.00000
     27      -3.5144      1.00000
     28      -3.5144      1.00000
     29      -3.3180      1.00000
     30      -3.3180      1.00000
     31      -3.1380      1.00000
     32      -3.1380      1.00000
     33      -3.1358      1.00000
     34      -3.1358      1.00000
     35      -3.0793      1.00000
     36      -3.0793      1.00000
     37      -2.8981      1.00000
     38      -2.8981      1.00000
     39      -2.8592      1.00000
     40      -2.8592      1.00000
     41      -2.4184      1.00000
     42      -2.4184      1.00000
     43      -2.0416      1.00000
     44      -2.0415      1.00000
     45      -1.9539      1.00000
     46      -1.9539      1.00000
     47      -1.8245      1.00000
     48      -1.8244      1.00000
     49      -1.7759      1.00000
     50      -1.7758      1.00000
     51      -1.5969      1.00000
     52      -1.5969      1.00000
     53      -1.0353      1.00000
     54      -1.0353      1.00000
     55      -1.0132      1.00000
     56      -1.0132      1.00000
     57      -0.8108      1.00000
     58      -0.8107      1.00000
     59      -0.3210      1.00000
     60      -0.3210      1.00000
     61      -0.1852      0.85694
     62      -0.1852      0.85683
     63       0.0344      0.00000
     64       0.0345      0.00000
     65       1.5477      0.00000
     66       1.5477      0.00000
     67       1.9173      0.00000
     68       1.9174      0.00000
     69       2.7737      0.00000
     70       2.7737      0.00000
     71       4.5309      0.00000
     72       4.5309      0.00000
     73       4.7837      0.00000
     74       4.7837      0.00000
     75       6.6773      0.00000
     76       6.6773      0.00000
     77       7.2832      0.00000
     78       7.2833      0.00000
     79       7.4440      0.00000
     80       7.4440      0.00000
     81       7.7745      0.00000
     82       7.7745      0.00000
     83       7.8470      0.00000
     84       7.8470      0.00000
     85       8.1131      0.00000
     86       8.1131      0.00000
     87       9.4081      0.00000
     88       9.4081      0.00000
     89       9.5904      0.00000
     90       9.5904      0.00000
     91       9.7210      0.00000
     92       9.7210      0.00000
     93       9.7598      0.00000
     94       9.7598      0.00000
     95      10.5095      0.00000
     96      10.5095      0.00000
     97      10.8788      0.00000
     98      10.8788      0.00000
     99      11.5024      0.00000
    100      11.5024      0.00000
    101      11.9922      0.00000
    102      11.9922      0.00000
    103      12.5970      0.00000
    104      12.5970      0.00000
    105      12.6349      0.00000
    106      12.6349      0.00000
    107      12.7649      0.00000
    108      12.7649      0.00000
    109      12.8439      0.00000
    110      12.8439      0.00000
    111      13.1073      0.00000
    112      13.1073      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.6845      1.00000
      2      -7.6845      1.00000
      3      -6.3176      1.00000
      4      -6.3176      1.00000
      5      -5.8977      1.00000
      6      -5.8977      1.00000
      7      -5.8077      1.00000
      8      -5.8077      1.00000
      9      -5.7298      1.00000
     10      -5.7297      1.00000
     11      -5.3118      1.00000
     12      -5.3118      1.00000
     13      -4.9928      1.00000
     14      -4.9927      1.00000
     15      -4.8944      1.00000
     16      -4.8944      1.00000
     17      -4.5206      1.00000
     18      -4.5205      1.00000
     19      -4.4414      1.00000
     20      -4.4414      1.00000
     21      -4.3489      1.00000
     22      -4.3488      1.00000
     23      -3.8255      1.00000
     24      -3.8255      1.00000
     25      -3.5576      1.00000
     26      -3.5576      1.00000
     27      -3.5144      1.00000
     28      -3.5144      1.00000
     29      -3.3180      1.00000
     30      -3.3180      1.00000
     31      -3.1380      1.00000
     32      -3.1380      1.00000
     33      -3.1358      1.00000
     34      -3.1358      1.00000
     35      -3.0793      1.00000
     36      -3.0793      1.00000
     37      -2.8981      1.00000
     38      -2.8981      1.00000
     39      -2.8592      1.00000
     40      -2.8592      1.00000
     41      -2.4184      1.00000
     42      -2.4184      1.00000
     43      -2.0416      1.00000
     44      -2.0415      1.00000
     45      -1.9539      1.00000
     46      -1.9539      1.00000
     47      -1.8245      1.00000
     48      -1.8244      1.00000
     49      -1.7759      1.00000
     50      -1.7758      1.00000
     51      -1.5969      1.00000
     52      -1.5969      1.00000
     53      -1.0353      1.00000
     54      -1.0353      1.00000
     55      -1.0132      1.00000
     56      -1.0132      1.00000
     57      -0.8108      1.00000
     58      -0.8107      1.00000
     59      -0.3210      1.00000
     60      -0.3210      1.00000
     61      -0.1852      0.85692
     62      -0.1852      0.85685
     63       0.0344      0.00000
     64       0.0345      0.00000
     65       1.5477      0.00000
     66       1.5477      0.00000
     67       1.9173      0.00000
     68       1.9174      0.00000
     69       2.7737      0.00000
     70       2.7737      0.00000
     71       4.5309      0.00000
     72       4.5309      0.00000
     73       4.7837      0.00000
     74       4.7837      0.00000
     75       6.6773      0.00000
     76       6.6773      0.00000
     77       7.2832      0.00000
     78       7.2833      0.00000
     79       7.4440      0.00000
     80       7.4440      0.00000
     81       7.7745      0.00000
     82       7.7746      0.00000
     83       7.8470      0.00000
     84       7.8470      0.00000
     85       8.1131      0.00000
     86       8.1131      0.00000
     87       9.4081      0.00000
     88       9.4081      0.00000
     89       9.5904      0.00000
     90       9.5904      0.00000
     91       9.7210      0.00000
     92       9.7210      0.00000
     93       9.7598      0.00000
     94       9.7598      0.00000
     95      10.5095      0.00000
     96      10.5095      0.00000
     97      10.8788      0.00000
     98      10.8788      0.00000
     99      11.5024      0.00000
    100      11.5024      0.00000
    101      11.9922      0.00000
    102      11.9922      0.00000
    103      12.5970      0.00000
    104      12.5970      0.00000
    105      12.6349      0.00000
    106      12.6349      0.00000
    107      12.7649      0.00000
    108      12.7649      0.00000
    109      12.8439      0.00000
    110      12.8439      0.00000
    111      13.1073      0.00000
    112      13.1073      0.00000
 Fermi energy:        -0.1474822058

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5068      1.00000
      2      -7.7568      1.00000
      3      -7.2809      1.00000
      4      -6.8905      1.00000
      5      -6.8905      1.00000
      6      -6.8904      1.00000
      7      -6.6228      1.00000
      8      -6.6228      1.00000
      9      -6.6228      1.00000
     10      -6.0654      1.00000
     11      -6.0654      1.00000
     12      -6.0654      1.00000
     13      -6.0470      1.00000
     14      -6.0469      1.00000
     15      -6.0469      1.00000
     16      -4.4057      1.00000
     17      -4.4057      1.00000
     18      -4.4057      1.00000
     19      -4.0719      1.00000
     20      -4.0719      1.00000
     21      -4.0719      1.00000
     22      -3.8885      1.00000
     23      -3.8885      1.00000
     24      -3.8687      1.00000
     25      -3.5255      1.00000
     26      -3.5255      1.00000
     27      -3.3534      1.00000
     28      -3.3283      1.00000
     29      -3.3283      1.00000
     30      -3.2096      1.00000
     31      -3.2096      1.00000
     32      -3.2096      1.00000
     33      -2.5597      1.00000
     34      -2.5597      1.00000
     35      -2.5597      1.00000
     36      -1.6469      1.00000
     37      -1.6469      1.00000
     38      -1.5919      1.00000
     39      -1.5919      1.00000
     40      -1.5919      1.00000
     41      -1.5260      1.00000
     42      -1.5259      1.00000
     43      -1.5259      1.00000
     44      -0.9188      1.00000
     45      -0.8969      1.00000
     46      -0.8969      1.00000
     47      -0.3891      1.00000
     48      -0.3891      1.00000
     49      -0.3891      1.00000
     50      -0.2924      0.99998
     51      -0.2924      0.99998
     52      -0.2924      0.99998
     53      -0.2168      0.97508
     54      -0.2168      0.97508
     55      -0.1293      0.30342
     56      -0.1293      0.30312
     57      -0.1292      0.30210
     58       0.2080      0.00000
     59       0.2080      0.00000
     60       0.2080      0.00000
     61       0.2721      0.00000
     62       0.2721      0.00000
     63       0.2721      0.00000
     64       0.6004      0.00000
     65       0.8607      0.00000
     66       0.8607      0.00000
     67       0.8607      0.00000
     68       2.5913      0.00000
     69       2.5913      0.00000
     70       2.5913      0.00000
     71       2.6127      0.00000
     72       2.6127      0.00000
     73       2.6127      0.00000
     74       5.2617      0.00000
     75       5.6829      0.00000
     76       5.7921      0.00000
     77       5.7921      0.00000
     78       5.7921      0.00000
     79       5.9773      0.00000
     80       5.9773      0.00000
     81       5.9773      0.00000
     82       6.3650      0.00000
     83       6.8750      0.00000
     84       6.8750      0.00000
     85       6.8750      0.00000
     86       7.9816      0.00000
     87       8.5965      0.00000
     88       9.5703      0.00000
     89       9.5703      0.00000
     90       9.5703      0.00000
     91      10.7958      0.00000
     92      10.7958      0.00000
     93      10.7958      0.00000
     94      10.9477      0.00000
     95      11.0201      0.00000
     96      11.0201      0.00000
     97      11.0201      0.00000
     98      11.1590      0.00000
     99      11.1590      0.00000
    100      11.1591      0.00000
    101      11.4292      0.00000
    102      12.0763      0.00000
    103      12.0763      0.00000
    104      12.0763      0.00000
    105      12.4207      0.00000
    106      12.4207      0.00000
    107      12.4207      0.00000
    108      12.5934      0.00000
    109      12.5934      0.00000
    110      12.5934      0.00000
    111      12.7609      0.00000
    112      12.7610      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.6845      1.00000
      2      -7.6845      1.00000
      3      -6.3176      1.00000
      4      -6.3176      1.00000
      5      -5.8977      1.00000
      6      -5.8977      1.00000
      7      -5.8077      1.00000
      8      -5.8077      1.00000
      9      -5.7298      1.00000
     10      -5.7298      1.00000
     11      -5.3118      1.00000
     12      -5.3118      1.00000
     13      -4.9927      1.00000
     14      -4.9927      1.00000
     15      -4.8944      1.00000
     16      -4.8944      1.00000
     17      -4.5206      1.00000
     18      -4.5205      1.00000
     19      -4.4414      1.00000
     20      -4.4414      1.00000
     21      -4.3489      1.00000
     22      -4.3488      1.00000
     23      -3.8255      1.00000
     24      -3.8255      1.00000
     25      -3.5576      1.00000
     26      -3.5576      1.00000
     27      -3.5144      1.00000
     28      -3.5144      1.00000
     29      -3.3180      1.00000
     30      -3.3180      1.00000
     31      -3.1380      1.00000
     32      -3.1380      1.00000
     33      -3.1358      1.00000
     34      -3.1358      1.00000
     35      -3.0793      1.00000
     36      -3.0793      1.00000
     37      -2.8981      1.00000
     38      -2.8981      1.00000
     39      -2.8592      1.00000
     40      -2.8592      1.00000
     41      -2.4184      1.00000
     42      -2.4184      1.00000
     43      -2.0416      1.00000
     44      -2.0415      1.00000
     45      -1.9539      1.00000
     46      -1.9539      1.00000
     47      -1.8245      1.00000
     48      -1.8244      1.00000
     49      -1.7759      1.00000
     50      -1.7758      1.00000
     51      -1.5969      1.00000
     52      -1.5969      1.00000
     53      -1.0353      1.00000
     54      -1.0353      1.00000
     55      -1.0132      1.00000
     56      -1.0131      1.00000
     57      -0.8108      1.00000
     58      -0.8107      1.00000
     59      -0.3210      1.00000
     60      -0.3210      1.00000
     61      -0.1852      0.85697
     62      -0.1852      0.85684
     63       0.0344      0.00000
     64       0.0344      0.00000
     65       1.5477      0.00000
     66       1.5477      0.00000
     67       1.9173      0.00000
     68       1.9174      0.00000
     69       2.7737      0.00000
     70       2.7737      0.00000
     71       4.5309      0.00000
     72       4.5309      0.00000
     73       4.7837      0.00000
     74       4.7837      0.00000
     75       6.6757      0.00000
     76       6.6757      0.00000
     77       7.2832      0.00000
     78       7.2832      0.00000
     79       7.4426      0.00000
     80       7.4426      0.00000
     81       7.7659      0.00000
     82       7.7659      0.00000
     83       7.8470      0.00000
     84       7.8470      0.00000
     85       8.1131      0.00000
     86       8.1131      0.00000
     87       9.4081      0.00000
     88       9.4081      0.00000
     89       9.5869      0.00000
     90       9.5869      0.00000
     91       9.7203      0.00000
     92       9.7203      0.00000
     93       9.7558      0.00000
     94       9.7558      0.00000
     95      10.5088      0.00000
     96      10.5088      0.00000
     97      10.8700      0.00000
     98      10.8700      0.00000
     99      11.5015      0.00000
    100      11.5015      0.00000
    101      11.9896      0.00000
    102      11.9896      0.00000
    103      12.5949      0.00000
    104      12.5949      0.00000
    105      12.6324      0.00000
    106      12.6324      0.00000
    107      12.7619      0.00000
    108      12.7620      0.00000
    109      12.8423      0.00000
    110      12.8423      0.00000
    111      13.1053      0.00000
    112      13.1053      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.6845      1.00000
      2      -7.6845      1.00000
      3      -6.3176      1.00000
      4      -6.3176      1.00000
      5      -5.8977      1.00000
      6      -5.8977      1.00000
      7      -5.8077      1.00000
      8      -5.8077      1.00000
      9      -5.7298      1.00000
     10      -5.7297      1.00000
     11      -5.3118      1.00000
     12      -5.3118      1.00000
     13      -4.9928      1.00000
     14      -4.9927      1.00000
     15      -4.8944      1.00000
     16      -4.8944      1.00000
     17      -4.5206      1.00000
     18      -4.5205      1.00000
     19      -4.4414      1.00000
     20      -4.4414      1.00000
     21      -4.3489      1.00000
     22      -4.3488      1.00000
     23      -3.8255      1.00000
     24      -3.8255      1.00000
     25      -3.5576      1.00000
     26      -3.5576      1.00000
     27      -3.5144      1.00000
     28      -3.5144      1.00000
     29      -3.3180      1.00000
     30      -3.3180      1.00000
     31      -3.1380      1.00000
     32      -3.1380      1.00000
     33      -3.1358      1.00000
     34      -3.1358      1.00000
     35      -3.0793      1.00000
     36      -3.0793      1.00000
     37      -2.8981      1.00000
     38      -2.8981      1.00000
     39      -2.8592      1.00000
     40      -2.8592      1.00000
     41      -2.4184      1.00000
     42      -2.4184      1.00000
     43      -2.0416      1.00000
     44      -2.0415      1.00000
     45      -1.9539      1.00000
     46      -1.9539      1.00000
     47      -1.8245      1.00000
     48      -1.8244      1.00000
     49      -1.7759      1.00000
     50      -1.7758      1.00000
     51      -1.5969      1.00000
     52      -1.5969      1.00000
     53      -1.0353      1.00000
     54      -1.0353      1.00000
     55      -1.0132      1.00000
     56      -1.0132      1.00000
     57      -0.8108      1.00000
     58      -0.8107      1.00000
     59      -0.3210      1.00000
     60      -0.3210      1.00000
     61      -0.1852      0.85698
     62      -0.1852      0.85684
     63       0.0344      0.00000
     64       0.0345      0.00000
     65       1.5477      0.00000
     66       1.5477      0.00000
     67       1.9173      0.00000
     68       1.9174      0.00000
     69       2.7737      0.00000
     70       2.7737      0.00000
     71       4.5309      0.00000
     72       4.5309      0.00000
     73       4.7837      0.00000
     74       4.7837      0.00000
     75       6.6757      0.00000
     76       6.6757      0.00000
     77       7.2832      0.00000
     78       7.2833      0.00000
     79       7.4426      0.00000
     80       7.4426      0.00000
     81       7.7659      0.00000
     82       7.7659      0.00000
     83       7.8470      0.00000
     84       7.8470      0.00000
     85       8.1131      0.00000
     86       8.1131      0.00000
     87       9.4081      0.00000
     88       9.4081      0.00000
     89       9.5869      0.00000
     90       9.5869      0.00000
     91       9.7203      0.00000
     92       9.7203      0.00000
     93       9.7558      0.00000
     94       9.7558      0.00000
     95      10.5088      0.00000
     96      10.5088      0.00000
     97      10.8700      0.00000
     98      10.8700      0.00000
     99      11.5015      0.00000
    100      11.5015      0.00000
    101      11.9896      0.00000
    102      11.9896      0.00000
    103      12.5949      0.00000
    104      12.5949      0.00000
    105      12.6324      0.00000
    106      12.6324      0.00000
    107      12.7620      0.00000
    108      12.7620      0.00000
    109      12.8423      0.00000
    110      12.8423      0.00000
    111      13.1053      0.00000
    112      13.1053      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.6845      1.00000
      2      -7.6845      1.00000
      3      -6.3176      1.00000
      4      -6.3176      1.00000
      5      -5.8977      1.00000
      6      -5.8977      1.00000
      7      -5.8077      1.00000
      8      -5.8077      1.00000
      9      -5.7298      1.00000
     10      -5.7297      1.00000
     11      -5.3118      1.00000
     12      -5.3118      1.00000
     13      -4.9927      1.00000
     14      -4.9927      1.00000
     15      -4.8945      1.00000
     16      -4.8944      1.00000
     17      -4.5206      1.00000
     18      -4.5205      1.00000
     19      -4.4414      1.00000
     20      -4.4414      1.00000
     21      -4.3489      1.00000
     22      -4.3488      1.00000
     23      -3.8255      1.00000
     24      -3.8255      1.00000
     25      -3.5576      1.00000
     26      -3.5576      1.00000
     27      -3.5144      1.00000
     28      -3.5144      1.00000
     29      -3.3180      1.00000
     30      -3.3180      1.00000
     31      -3.1380      1.00000
     32      -3.1380      1.00000
     33      -3.1358      1.00000
     34      -3.1358      1.00000
     35      -3.0793      1.00000
     36      -3.0793      1.00000
     37      -2.8981      1.00000
     38      -2.8981      1.00000
     39      -2.8592      1.00000
     40      -2.8592      1.00000
     41      -2.4184      1.00000
     42      -2.4184      1.00000
     43      -2.0416      1.00000
     44      -2.0415      1.00000
     45      -1.9539      1.00000
     46      -1.9539      1.00000
     47      -1.8245      1.00000
     48      -1.8244      1.00000
     49      -1.7759      1.00000
     50      -1.7758      1.00000
     51      -1.5969      1.00000
     52      -1.5969      1.00000
     53      -1.0353      1.00000
     54      -1.0353      1.00000
     55      -1.0132      1.00000
     56      -1.0131      1.00000
     57      -0.8108      1.00000
     58      -0.8107      1.00000
     59      -0.3210      1.00000
     60      -0.3210      1.00000
     61      -0.1852      0.85703
     62      -0.1852      0.85678
     63       0.0344      0.00000
     64       0.0345      0.00000
     65       1.5477      0.00000
     66       1.5477      0.00000
     67       1.9173      0.00000
     68       1.9174      0.00000
     69       2.7737      0.00000
     70       2.7737      0.00000
     71       4.5309      0.00000
     72       4.5309      0.00000
     73       4.7837      0.00000
     74       4.7837      0.00000
     75       6.6757      0.00000
     76       6.6757      0.00000
     77       7.2832      0.00000
     78       7.2833      0.00000
     79       7.4426      0.00000
     80       7.4426      0.00000
     81       7.7659      0.00000
     82       7.7659      0.00000
     83       7.8470      0.00000
     84       7.8470      0.00000
     85       8.1131      0.00000
     86       8.1131      0.00000
     87       9.4081      0.00000
     88       9.4081      0.00000
     89       9.5869      0.00000
     90       9.5869      0.00000
     91       9.7203      0.00000
     92       9.7203      0.00000
     93       9.7558      0.00000
     94       9.7558      0.00000
     95      10.5088      0.00000
     96      10.5088      0.00000
     97      10.8700      0.00000
     98      10.8700      0.00000
     99      11.5015      0.00000
    100      11.5015      0.00000
    101      11.9896      0.00000
    102      11.9896      0.00000
    103      12.5949      0.00000
    104      12.5949      0.00000
    105      12.6324      0.00000
    106      12.6324      0.00000
    107      12.7620      0.00000
    108      12.7620      0.00000
    109      12.8423      0.00000
    110      12.8424      0.00000
    111      13.1053      0.00000
    112      13.1053      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
 -6.754  -0.000  -0.000  -0.010   0.000  -6.849  -0.000  -0.000
 -0.000  -6.577  -0.000   0.000  -0.010  -0.000  -6.677  -0.000
 -0.000  -0.000  -6.549   0.000  -0.000  -0.000  -0.000  -6.650
 -0.010   0.000   0.000  -6.577  -0.000  -0.010   0.000   0.000
  0.000  -0.010  -0.000  -0.000  -6.754   0.000  -0.010  -0.000
 -6.849  -0.000  -0.000  -0.010   0.000  -6.928  -0.000  -0.000
 -0.000  -6.677  -0.000   0.000  -0.010  -0.000  -6.761  -0.000
 -0.000  -0.000  -6.650   0.000  -0.000  -0.000  -0.000  -6.735
 -0.010   0.000   0.000  -6.677  -0.000  -0.010   0.000   0.000
  0.000  -0.010  -0.000  -0.000  -6.849   0.000  -0.010  -0.000
 -0.000  -0.000  -0.062   0.000   0.000  -0.000  -0.000  -0.061
 -0.000  -0.000  -0.091   0.000   0.000  -0.000  -0.000  -0.090
  0.000   0.004  -0.000   0.000   0.001   0.000   0.004  -0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002
  0.001   0.000  -0.000   0.004   0.000   0.001   0.000  -0.000
  0.000   0.007  -0.000   0.000   0.001   0.000   0.008  -0.000
  0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.004
  0.001   0.000  -0.000   0.007   0.000   0.001   0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
 -6.754   0.000  -0.000  -0.010  -0.000  -6.849   0.000  -0.000
  0.000  -6.577  -0.000  -0.000  -0.010   0.000  -6.677  -0.000
 -0.000  -0.000  -6.549  -0.000  -0.000  -0.000  -0.000  -6.650
 -0.010  -0.000  -0.000  -6.577   0.000  -0.010  -0.000  -0.000
 -0.000  -0.010  -0.000   0.000  -6.754  -0.000  -0.010  -0.000
 -6.849   0.000  -0.000  -0.010  -0.000  -6.928   0.000  -0.000
  0.000  -6.677  -0.000  -0.000  -0.010   0.000  -6.761  -0.000
 -0.000  -0.000  -6.650  -0.000  -0.000  -0.000  -0.000  -6.735
 -0.010  -0.000  -0.000  -6.677   0.000  -0.010  -0.000  -0.000
 -0.000  -0.010  -0.000   0.000  -6.849  -0.000  -0.010  -0.000
  0.000   0.000  -0.062  -0.000  -0.000   0.000   0.000  -0.061
  0.000   0.000  -0.091  -0.000  -0.000   0.000   0.000  -0.090
 -0.000   0.004  -0.000   0.000   0.001  -0.000   0.004  -0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002
  0.001   0.000   0.000   0.004  -0.000   0.001   0.000   0.000
 -0.000   0.007  -0.000   0.000   0.001  -0.000   0.008  -0.000
  0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.004
  0.001   0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.540   0.000  -0.000  -0.268  -0.000  -1.707  -0.000   0.000   0.064   0.000  -0.000   0.000  -0.000   0.000  -0.056  -0.000
  0.000   4.452  -0.000  -0.000  -0.268  -0.000  -2.575   0.000   0.000   0.080   0.000  -0.000  -0.268   0.000   0.000   0.021
 -0.000  -0.000   4.718  -0.000  -0.000   0.000   0.000  -3.093   0.000   0.000   1.094  -0.185   0.000  -0.392   0.000   0.000
 -0.268  -0.000  -0.000   4.452   0.000   0.080   0.000   0.000  -2.575  -0.000  -0.000  -0.000   0.000   0.000  -0.268  -0.000
 -0.000  -0.268  -0.000   0.000   2.540   0.000   0.064   0.000  -0.000  -1.707  -0.000  -0.000  -0.056   0.000  -0.000   0.003
 -1.707  -0.000   0.000   0.080   0.000   2.467   0.000  -0.000   0.069  -0.000   0.000  -0.000   0.000  -0.000   0.054   0.000
 -0.000  -2.575   0.000   0.000   0.064   0.000   2.566  -0.000  -0.000   0.069  -0.000   0.000   0.259  -0.000  -0.000  -0.019
  0.000   0.000  -3.093   0.000   0.000  -0.000  -0.000   3.278  -0.000  -0.000  -0.859   0.084  -0.000   0.425  -0.000   0.000
  0.064   0.000   0.000  -2.575  -0.000   0.069  -0.000  -0.000   2.566   0.000  -0.000   0.000  -0.000  -0.000   0.259   0.000
  0.000   0.080   0.000  -0.000  -1.707  -0.000   0.069  -0.000   0.000   2.467   0.000  -0.000   0.054  -0.000   0.000  -0.002
 -0.000   0.000   1.094  -0.000  -0.000   0.000  -0.000  -0.859  -0.000   0.000   2.432  -0.505   0.000   0.190  -0.000  -0.000
  0.000  -0.000  -0.185  -0.000  -0.000  -0.000   0.000   0.084   0.000  -0.000  -0.505   0.128   0.000  -0.075   0.000  -0.000
 -0.000  -0.268   0.000   0.000  -0.056   0.000   0.259  -0.000  -0.000   0.054   0.000   0.000   0.251   0.000   0.000  -0.014
  0.000   0.000  -0.392   0.000   0.000  -0.000  -0.000   0.425  -0.000  -0.000   0.190  -0.075   0.000   0.159  -0.000  -0.000
 -0.056   0.000   0.000  -0.268  -0.000   0.054  -0.000  -0.000   0.259   0.000  -0.000   0.000   0.000  -0.000   0.251  -0.000
 -0.000   0.021   0.000  -0.000   0.003   0.000  -0.019   0.000   0.000  -0.002  -0.000  -0.000  -0.014  -0.000  -0.000   0.001
 -0.000  -0.000   0.018  -0.000   0.000   0.000   0.000  -0.023   0.000  -0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003  -0.000  -0.000   0.021   0.000  -0.002   0.000   0.000  -0.019   0.000   0.000  -0.000  -0.000   0.000  -0.014   0.000
 total augmentation occupancy for first ion, spin component:            2
 -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   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
  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  -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
  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  -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
  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  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000


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


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.122        -0.023
    CHARGE:  cpu time      0.3664: real time      0.3665
    FORLOC:  cpu time      0.0070: real time      0.0070
    FORNL :  cpu time      2.7171: real time      2.7179
    STRESS:  cpu time      4.2849: real time      4.2858
    FORCOR:  cpu time      0.0607: real time      0.0607
    FORHAR:  cpu time      0.0075: real time      0.0075
    MIXING:  cpu time      0.1317: real time      0.1317
    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   250.55685   250.55685   250.55685
  Ewald   35925.31772 35925.31772-42601.41921    -0.00000    -0.00000    -0.00000
  Hartree 37728.65175 37728.65175-37201.69084     0.00000    -0.00000     0.00000
  E(xc)    -530.48814  -530.48814  -537.25937     0.00000    -0.00000     0.00000
  Local  -75764.73398-75764.73391 77565.67334    -0.00006     0.00000     0.00000
  n-local    47.48128    47.48127    51.93238     0.00000     0.00000     0.00000
  augment   615.72130   615.72124   661.61245     0.00005    -0.00000    -0.00000
  Kinetic  1710.01312  1710.01312  1827.81700    -0.00001     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.48011   -17.48009    17.22259    -0.00001     0.00000     0.00000
  in kB     -51.26353   -51.26350    50.50833    -0.00003     0.00000     0.00000
  external pressure =      -17.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.342E-04 -.129E-04 0.181E+04   -.884E-07 0.620E-08 -.181E+04   0.720E-06 0.759E-05 -.124E+01   -.348E-04 0.846E-05 -.457E-02
   -.344E-04 -.700E-04 0.181E+04   0.883E-07 0.176E-06 -.181E+04   -.504E-06 0.134E-05 -.124E+01   0.349E-04 0.695E-04 -.462E-02
   -.498E-04 0.218E-04 0.181E+04   0.147E-06 -.396E-07 -.181E+04   -.512E-05 -.481E-05 -.124E+01   0.531E-04 -.190E-04 -.461E-02
   0.494E-04 0.615E-04 0.181E+04   -.147E-06 -.140E-06 -.181E+04   0.508E-05 -.416E-05 -.124E+01   -.531E-04 -.591E-04 -.456E-02
   0.444E-04 0.106E-03 -.324E+01   -.183E-05 -.268E-05 0.327E+01   -.706E-06 0.640E-06 0.235E+00   -.429E-04 -.105E-03 -.800E-02
   -.444E-04 0.898E-04 -.324E+01   0.184E-05 -.140E-05 0.327E+01   0.607E-06 0.598E-06 0.235E+00   0.429E-04 -.901E-04 -.801E-02
   -.135E-04 -.123E-03 -.324E+01   0.920E-06 0.350E-05 0.327E+01   -.226E-06 -.255E-06 0.235E+00   0.125E-04 0.121E-03 -.794E-02
   0.135E-04 -.725E-04 -.324E+01   -.929E-06 0.140E-05 0.327E+01   0.591E-07 -.872E-06 0.235E+00   -.125E-04 0.725E-04 -.790E-02
   -.454E-04 -.864E-04 -.180E+04   0.422E-05 0.196E-04 0.180E+04   -.396E-05 0.563E-05 0.110E+01   0.435E-04 0.646E-04 -.279E-02
   0.464E-04 -.454E-04 -.180E+04   -.419E-05 0.155E-04 0.180E+04   0.409E-05 0.657E-05 0.110E+01   -.442E-04 0.270E-04 -.276E-02
   0.352E-04 0.926E-04 -.180E+04   -.295E-05 -.203E-04 0.180E+04   0.102E-05 -.415E-05 0.110E+01   -.330E-04 -.706E-04 -.281E-02
   -.347E-04 0.391E-04 -.180E+04   0.291E-05 -.156E-04 0.180E+04   -.926E-06 -.827E-05 0.110E+01   0.324E-04 -.201E-04 -.283E-02
 -----------------------------------------------------------------------------------------------
   0.891E-06 0.589E-06 -.302E+00   -.277E-13 -.314E-14 -.227E-12   0.139E-06 -.140E-06 0.363E+00   -.119E-05 -.178E-06 -.614E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000000      0.000003     -1.084416
      4.15779      0.80017      8.00000         0.000000      0.000001     -1.084437
      2.77186      3.20067      8.00000        -0.000002     -0.000002     -1.084473
      5.54372      3.20067      8.00000         0.000001     -0.000002     -1.084494
      5.54372      1.60033     10.26321        -0.000001     -0.000001      0.259155
      2.77186      1.60033     10.26321         0.000001     -0.000001      0.259154
      6.92965      4.00083     10.26321        -0.000000      0.000002      0.259155
      4.15779      4.00083     10.26321         0.000000      0.000000      0.259155
      2.77186      4.80100     12.55722        -0.000002      0.000003      0.825329
      5.54372      4.80100     12.55722         0.000002      0.000004      0.825313
      6.92965      2.40050     12.55722         0.000000     -0.000003      0.825293
      4.15779      2.40050     12.55722        -0.000000     -0.000005      0.825267
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000059


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -70.32287187 eV

  energy  without entropy=      -70.27832667  energy(sigma->0) =      -70.30059927
 d Force = 0.1163540E+00[ 0.102E+00, 0.131E+00]  d Energy = 0.1161459E+00 0.208E-03
 d Force = 0.2224139E+03[ 0.222E+03, 0.223E+03]  d Ewald  = 0.2224146E+03-0.655E-03
 


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


    POTLOK:  cpu time      2.9055: real time      2.9065


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


 Steepest descent step on ions:
 trial-energy change:   -0.116146  1 .order   -0.116354   -0.131048   -0.101660
  (g-gl).g = 0.131E+00      g.g   = 0.131E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.131E+00   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   4.00000  (harmonic =   4.45916) maximal distance =0.12317910
 next E    =   -70.498909   (d E  =  -0.29218)


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


      MLFF:  cpu time      0.0007: real time      0.0021
    WAVPRE:  cpu time      0.2629: real time      0.2632
    FEWALD:  cpu time      0.0087: real time      0.0087
    ORTHCH:  cpu time      0.3288: real time      0.3292
     LOOP+:  cpu time    105.7029: real time    105.7369


--------------------------------------- Ionic step        3  -------------------------------------------




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


    POTLOK:  cpu time      0.0909: real time      0.0910
    SETDIJ:  cpu time      2.7654: real time      2.7664
     EDDAV:  cpu time      2.2155: real time      2.2160
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3224: real time      0.3224
    MIXING:  cpu time      0.0924: real time      0.0924
    --------------------------------------------
      LOOP:  cpu time      5.4876: real time      5.4891

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3414074E-01  (-0.1978616E+02)
 number of electron     120.0000014 magnetization      -0.0000076
 augmentation part       37.2986361 magnetization      -0.0000058

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001221 electrons x Angstroem
 Tr[quadrupol]      -639.929796

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.001992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32995E+00    rms(broyden)= 0.32994E+00
  rms(prec ) = 0.34290E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55485908
  Ewald energy   TEWEN  =     28587.46500613
  -Hartree energ DENC   =    -37598.63621020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.76420831
  PAW double counting   =     10650.65323395   -10342.90000451
  entropy T*S    EENTRO =        -0.00737415
  eigenvalues    EBANDS =      -402.62374633
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.35701228 eV

  energy without entropy =      -70.34963813  energy(sigma->0) =      -70.35332521


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0899
    SETDIJ:  cpu time      2.7579: real time      2.7586
     EDDAV:  cpu time      2.3755: real time      2.3762
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3075: real time      0.3075
    MIXING:  cpu time      0.1270: real time      0.1270
    --------------------------------------------
      LOOP:  cpu time      5.6585: real time      5.6602

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.4830659E+00  (-0.3720381E+00)
 number of electron     120.0000015 magnetization      -0.0000075
 augmentation part       37.3545879 magnetization      -0.0000116

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.064679 electrons x Angstroem
 Tr[quadrupol]      -639.733186

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000693 eV
 added-field ion interaction         -0.105555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70339E+00    rms(broyden)= 0.70339E+00
  rms(prec ) = 0.85490E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2723
  0.2723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.45060329
  Ewald energy   TEWEN  =     28587.46500613
  -Hartree energ DENC   =    -37592.95574171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.79124614
  PAW double counting   =     10609.47791564   -10301.38382430
  entropy T*S    EENTRO =        -0.04771022
  eigenvalues    EBANDS =      -409.01058859
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.84007819 eV

  energy without entropy =      -70.79236797  energy(sigma->0) =      -70.81622308


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




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


    POTLOK:  cpu time      0.1250: real time      0.1251
    SETDIJ:  cpu time      2.7607: real time      2.7616
     EDDAV:  cpu time      2.4025: real time      2.4030
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3048: real time      0.3051
    MIXING:  cpu time      0.1053: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time      5.6992: real time      5.7010

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.1928165E+00  (-0.3008414E+00)
 number of electron     120.0000014 magnetization      -0.0000072
 augmentation part       37.3097037 magnetization      -0.0000094

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.047242 electrons x Angstroem
 Tr[quadrupol]      -639.951143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000370 eV
 added-field ion interaction          0.077099 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28145E+00    rms(broyden)= 0.28145E+00
  rms(prec ) = 0.36991E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5152
  0.8581  0.1722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.63358037
  Ewald energy   TEWEN  =     28587.46500613
  -Hartree energ DENC   =    -37599.16472945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.75651979
  PAW double counting   =     10607.00975796   -10298.85420224
  entropy T*S    EENTRO =        -0.01499941
  eigenvalues    EBANDS =      -402.85121033
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.64726174 eV

  energy without entropy =      -70.63226233  energy(sigma->0) =      -70.63976203


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1141: real time      0.1142
    SETDIJ:  cpu time      2.7641: real time      2.7656
     EDDAV:  cpu time      2.3588: real time      2.3598
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3033: real time      0.3034
    MIXING:  cpu time      0.1068: real time      0.1068
    --------------------------------------------
      LOOP:  cpu time      5.6481: real time      5.6508

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.6511907E-01  (-0.8252432E-01)
 number of electron     120.0000014 magnetization      -0.0000065
 augmentation part       37.2991413 magnetization      -0.0000095

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.037889 electrons x Angstroem
 Tr[quadrupol]      -640.037285

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000238 eV
 added-field ion interaction         -0.061834 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29543E+00    rms(broyden)= 0.29543E+00
  rms(prec ) = 0.32931E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6481
  1.5503  0.2141  0.1798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.49477916
  Ewald energy   TEWEN  =     28587.46500613
  -Hartree energ DENC   =    -37601.91037950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.74797533
  PAW double counting   =     10588.39882469   -10280.15875698
  entropy T*S    EENTRO =        -0.00536395
  eigenvalues    EBANDS =      -399.98724297
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.58214267 eV

  energy without entropy =      -70.57677871  energy(sigma->0) =      -70.57946069


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1142: real time      0.1143
    SETDIJ:  cpu time      2.7621: real time      2.7628
     EDDAV:  cpu time      2.4721: real time      2.4727
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3271: real time      0.3271
    MIXING:  cpu time      0.1086: real time      0.1086
    --------------------------------------------
      LOOP:  cpu time      5.7851: real time      5.7866

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.5178865E-01  (-0.2384477E-01)
 number of electron     120.0000014 magnetization      -0.0000059
 augmentation part       37.2969701 magnetization      -0.0000038

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005341 electrons x Angstroem
 Tr[quadrupol]      -640.043779

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.008717 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16577E+00    rms(broyden)= 0.16577E+00
  rms(prec ) = 0.18980E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9486
  2.5917  0.7762  0.1647  0.2617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.56556354
  Ewald energy   TEWEN  =     28587.46500613
  -Hartree energ DENC   =    -37602.41629543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.75518968
  PAW double counting   =     10557.39878290   -10249.00334117
  entropy T*S    EENTRO =        -0.01121960
  eigenvalues    EBANDS =      -399.65705549
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.53035401 eV

  energy without entropy =      -70.51913441  energy(sigma->0) =      -70.52474421


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1267: real time      0.1268
    SETDIJ:  cpu time      2.7699: real time      2.7707
     EDDAV:  cpu time      2.3103: real time      2.3108
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3101: real time      0.3102
    MIXING:  cpu time      0.1070: real time      0.1070
    --------------------------------------------
      LOOP:  cpu time      5.6250: real time      5.6265

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2021516E-01  (-0.4051924E-02)
 number of electron     120.0000014 magnetization      -0.0000059
 augmentation part       37.3064189 magnetization      -0.0000037

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.007849 electrons x Angstroem
 Tr[quadrupol]      -639.973210

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction         -0.012810 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42309E-01    rms(broyden)= 0.42309E-01
  rms(prec ) = 0.48005E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9048
  2.6490  0.7214  0.7214  0.1645  0.2679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54403146
  Ewald energy   TEWEN  =     28587.46500613
  -Hartree energ DENC   =    -37600.38883855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.77036899
  PAW double counting   =     10525.48281367   -10216.92363886
  entropy T*S    EENTRO =        -0.03773359
  eigenvalues    EBANDS =      -401.79516354
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.51013886 eV

  energy without entropy =      -70.47240527  energy(sigma->0) =      -70.49127206


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




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.7599: real time      2.7609
     EDDAV:  cpu time      2.3375: real time      2.3382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.2996: real time      0.2997
    MIXING:  cpu time      0.0976: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      5.6078: real time      5.6097

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1238952E-02  (-0.9368130E-03)
 number of electron     120.0000014 magnetization      -0.0000068
 augmentation part       37.3065510 magnetization      -0.0000018

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.013686 electrons x Angstroem
 Tr[quadrupol]      -639.964711

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000031 eV
 added-field ion interaction         -0.022336 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27478E-01    rms(broyden)= 0.27478E-01
  rms(prec ) = 0.32059E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9642
  2.5292  1.0719  1.0719  0.6793  0.1646  0.2682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53448422
  Ewald energy   TEWEN  =     28587.46500613
  -Hartree energ DENC   =    -37600.12322595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.77291505
  PAW double counting   =     10521.28487474   -10212.70836326
  entropy T*S    EENTRO =        -0.03443087
  eigenvalues    EBANDS =      -402.07317539
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.50889991 eV

  energy without entropy =      -70.47446904  energy(sigma->0) =      -70.49168447


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




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0990: real time      0.0991
    SETDIJ:  cpu time      2.7525: real time      2.7532
     EDDAV:  cpu time      2.3465: real time      2.3471
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3033: real time      0.3033
    MIXING:  cpu time      0.1004: real time      0.1004
    --------------------------------------------
      LOOP:  cpu time      5.6027: real time      5.6041

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.8007707E-03  (-0.3470945E-03)
 number of electron     120.0000014 magnetization      -0.0000085
 augmentation part       37.3062721 magnetization      -0.0000013

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.009380 electrons x Angstroem
 Tr[quadrupol]      -639.961985

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction         -0.015309 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19863E-01    rms(broyden)= 0.19863E-01
  rms(prec ) = 0.22423E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0210
  2.0410  2.0410  1.0440  0.7943  0.7943  0.1646  0.2679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54152821
  Ewald energy   TEWEN  =     28587.46500613
  -Hartree energ DENC   =    -37600.00344706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.77517843
  PAW double counting   =     10520.86790983   -10212.29992215
  entropy T*S    EENTRO =        -0.03138793
  eigenvalues    EBANDS =      -402.19598002
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.50809914 eV

  energy without entropy =      -70.47671120  energy(sigma->0) =      -70.49240517


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




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0997: real time      0.0998
    SETDIJ:  cpu time      2.7423: real time      2.7438
     EDDAV:  cpu time      2.3187: real time      2.3192
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3020: real time      0.3021
    MIXING:  cpu time      0.1008: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time      5.5646: real time      5.5668

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.2283777E-03  (-0.9061093E-04)
 number of electron     120.0000014 magnetization      -0.0000099
 augmentation part       37.3069891 magnetization       0.0000011

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.007841 electrons x Angstroem
 Tr[quadrupol]      -639.956660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction         -0.012796 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74659E-02    rms(broyden)= 0.74659E-02
  rms(prec ) = 0.10273E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9751
  2.1973  2.1973  0.9029  0.7966  0.7966  0.1646  0.2679  0.4778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54404505
  Ewald energy   TEWEN  =     28587.46500613
  -Hartree energ DENC   =    -37599.80718709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.77804100
  PAW double counting   =     10521.05369945   -10212.49262783
  entropy T*S    EENTRO =        -0.03366847
  eigenvalues    EBANDS =      -402.38819444
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.50787076 eV

  energy without entropy =      -70.47420229  energy(sigma->0) =      -70.49103652


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




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1006: real time      0.1007
    SETDIJ:  cpu time      2.7500: real time      2.7507
     EDDAV:  cpu time      2.3600: real time      2.3606
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3024: real time      0.3024
    MIXING:  cpu time      0.1020: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time      5.6159: real time      5.6174

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.4883551E-04  (-0.2385122E-04)
 number of electron     120.0000014 magnetization      -0.0000128
 augmentation part       37.3071787 magnetization       0.0000011

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008004 electrons x Angstroem
 Tr[quadrupol]      -639.957455

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction         -0.013063 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57764E-02    rms(broyden)= 0.57764E-02
  rms(prec ) = 0.72808E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9921
  2.3741  2.3741  0.9156  0.9156  0.8395  0.8395  0.1646  0.2679  0.2380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54377826
  Ewald energy   TEWEN  =     28587.46500613
  -Hartree energ DENC   =    -37599.81420443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.77855116
  PAW double counting   =     10520.63880476   -10212.07670728
  entropy T*S    EENTRO =        -0.03400571
  eigenvalues    EBANDS =      -402.38206026
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.50782192 eV

  energy without entropy =      -70.47381622  energy(sigma->0) =      -70.49081907


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




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1007: real time      0.1007
    SETDIJ:  cpu time      2.7556: real time      2.7565
     EDDAV:  cpu time      2.2809: real time      2.2814
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3041: real time      0.3044
    MIXING:  cpu time      0.1047: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time      5.5470: real time      5.5487

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.3665539E-04  (-0.1640956E-04)
 number of electron     120.0000014 magnetization      -0.0000182
 augmentation part       37.3074482 magnetization       0.0000017

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008303 electrons x Angstroem
 Tr[quadrupol]      -639.959733

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction         -0.013551 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30873E-02    rms(broyden)= 0.30872E-02
  rms(prec ) = 0.33311E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0091
  2.4545  2.3603  1.0891  1.0891  0.8326  0.8326  0.7730  0.1646  0.2679  0.2277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54328906
  Ewald energy   TEWEN  =     28587.46500613
  -Hartree energ DENC   =    -37599.85442497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.77908375
  PAW double counting   =     10519.89067916   -10211.32696094
  entropy T*S    EENTRO =        -0.03447652
  eigenvalues    EBANDS =      -402.34299636
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.50778527 eV

  energy without entropy =      -70.47330874  energy(sigma->0) =      -70.49054701


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1012: real time      0.1013
    SETDIJ:  cpu time      2.7629: real time      2.7640
     EDDAV:  cpu time      2.4238: real time      2.4250
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3037: real time      0.3037
    MIXING:  cpu time      0.1161: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time      5.7086: real time      5.7111

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.8329080E-06  (-0.1422628E-05)
 number of electron     120.0000014 magnetization      -0.0000235
 augmentation part       37.3075053 magnetization       0.0000064

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.007748 electrons x Angstroem
 Tr[quadrupol]      -639.962647

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction         -0.012644 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16176E-02    rms(broyden)= 0.16176E-02
  rms(prec ) = 0.17517E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0140
  2.6649  2.1503  1.2959  1.2959  0.8698  0.8425  0.8425  0.1646  0.2679  0.5316
  0.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54419701
  Ewald energy   TEWEN  =     28587.46500613
  -Hartree energ DENC   =    -37599.91205049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.77907142
  PAW double counting   =     10519.69735593   -10211.13270920
  entropy T*S    EENTRO =        -0.03428392
  eigenvalues    EBANDS =      -402.28738676
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.50778443 eV

  energy without entropy =      -70.47350052  energy(sigma->0) =      -70.49064248


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1112: real time      0.1114
    SETDIJ:  cpu time      2.7575: real time      2.7581
     EDDAV:  cpu time      2.1159: real time      2.1167
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.9856: real time      4.9871

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.7219351E-06  (-0.4150699E-06)
 number of electron     120.0000014 magnetization      -0.0000235
 augmentation part       37.3075053 magnetization       0.0000064

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.007449 electrons x Angstroem
 Tr[quadrupol]      -639.964397

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction         -0.012156 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54468596
  Ewald energy   TEWEN  =     28587.46500613
  -Hartree energ DENC   =    -37599.94630880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.77906896
  PAW double counting   =     10519.68437141   -10211.11951372
  entropy T*S    EENTRO =        -0.03419738
  eigenvalues    EBANDS =      -402.25391315
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.50778516 eV

  energy without entropy =      -70.47358778  energy(sigma->0) =      -70.49068647


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059
  (the norm of the test charge is              1.0000)
       1 -73.9221       2 -73.9226       3 -73.9225       4 -73.9226       5 -74.4058
       6 -74.4059       7 -74.4058       8 -74.4060       9 -73.7798      10 -73.7796
      11 -73.7797      12 -73.7796
 
 
 
 E-fermi :  -0.1930     XC(G=0):  -5.4048     alpha+bet : -5.5036

 val. band max:       -0.2432411758   @ k =   0.0000   0.5000   0.0000
 cond. band min:      -0.1626761465   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0805650293
 Fermi energy:        -0.1930422034

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3971      1.00000
      2      -7.6876      1.00000
      3      -7.2233      1.00000
      4      -6.8292      1.00000
      5      -6.8292      1.00000
      6      -6.8292      1.00000
      7      -6.5301      1.00000
      8      -6.5301      1.00000
      9      -6.5301      1.00000
     10      -5.9803      1.00000
     11      -5.9803      1.00000
     12      -5.9803      1.00000
     13      -5.9108      1.00000
     14      -5.9108      1.00000
     15      -5.9108      1.00000
     16      -4.3079      1.00000
     17      -4.3078      1.00000
     18      -4.3078      1.00000
     19      -4.0847      1.00000
     20      -4.0847      1.00000
     21      -4.0847      1.00000
     22      -3.9188      1.00000
     23      -3.8755      1.00000
     24      -3.8755      1.00000
     25      -3.4821      1.00000
     26      -3.4821      1.00000
     27      -3.3285      1.00000
     28      -3.2206      1.00000
     29      -3.2206      1.00000
     30      -3.0817      1.00000
     31      -3.0817      1.00000
     32      -3.0817      1.00000
     33      -2.4621      1.00000
     34      -2.4621      1.00000
     35      -2.4620      1.00000
     36      -1.6200      1.00000
     37      -1.6200      1.00000
     38      -1.5417      1.00000
     39      -1.5417      1.00000
     40      -1.5417      1.00000
     41      -1.4936      1.00000
     42      -1.4936      1.00000
     43      -1.4935      1.00000
     44      -0.9222      1.00000
     45      -0.8082      1.00000
     46      -0.8082      1.00000
     47      -0.4387      1.00000
     48      -0.4386      1.00000
     49      -0.4386      1.00000
     50      -0.3284      0.99994
     51      -0.3284      0.99994
     52      -0.3283      0.99993
     53      -0.2483      0.94097
     54      -0.2483      0.94097
     55      -0.1627      0.19512
     56      -0.1626      0.19465
     57      -0.1626      0.19425
     58       0.2125      0.00000
     59       0.2126      0.00000
     60       0.2127      0.00000
     61       0.3543      0.00000
     62       0.3544      0.00000
     63       0.3544      0.00000
     64       0.5624      0.00000
     65       0.9041      0.00000
     66       0.9042      0.00000
     67       0.9042      0.00000
     68       2.5418      0.00000
     69       2.5418      0.00000
     70       2.5418      0.00000
     71       2.5935      0.00000
     72       2.5935      0.00000
     73       2.5935      0.00000
     74       5.2168      0.00000
     75       5.6740      0.00000
     76       5.7764      0.00000
     77       5.7764      0.00000
     78       5.7765      0.00000
     79       5.9893      0.00000
     80       5.9893      0.00000
     81       5.9894      0.00000
     82       6.2939      0.00000
     83       6.7510      0.00000
     84       6.7510      0.00000
     85       6.7510      0.00000
     86       7.9771      0.00000
     87       8.4214      0.00000
     88       9.3872      0.00000
     89       9.3872      0.00000
     90       9.3872      0.00000
     91      10.6493      0.00000
     92      10.6493      0.00000
     93      10.6493      0.00000
     94      10.7668      0.00000
     95      11.0109      0.00000
     96      11.0109      0.00000
     97      11.0109      0.00000
     98      11.1143      0.00000
     99      11.1143      0.00000
    100      11.1143      0.00000
    101      11.4443      0.00000
    102      12.0261      0.00000
    103      12.0262      0.00000
    104      12.0262      0.00000
    105      12.3512      0.00000
    106      12.3512      0.00000
    107      12.3512      0.00000
    108      12.6648      0.00000
    109      12.6648      0.00000
    110      12.6648      0.00000
    111      12.6888      0.00000
    112      12.6888      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5724      1.00000
      2      -7.5724      1.00000
      3      -6.2247      1.00000
      4      -6.2247      1.00000
      5      -5.8319      1.00000
      6      -5.8318      1.00000
      7      -5.7202      1.00000
      8      -5.7202      1.00000
      9      -5.5543      1.00000
     10      -5.5542      1.00000
     11      -5.2657      1.00000
     12      -5.2657      1.00000
     13      -4.9112      1.00000
     14      -4.9111      1.00000
     15      -4.7772      1.00000
     16      -4.7772      1.00000
     17      -4.4308      1.00000
     18      -4.4307      1.00000
     19      -4.3193      1.00000
     20      -4.3193      1.00000
     21      -4.2505      1.00000
     22      -4.2505      1.00000
     23      -3.8375      1.00000
     24      -3.8374      1.00000
     25      -3.4888      1.00000
     26      -3.4888      1.00000
     27      -3.4844      1.00000
     28      -3.4844      1.00000
     29      -3.2574      1.00000
     30      -3.2574      1.00000
     31      -3.1083      1.00000
     32      -3.1083      1.00000
     33      -3.1007      1.00000
     34      -3.1007      1.00000
     35      -3.0341      1.00000
     36      -3.0341      1.00000
     37      -2.8126      1.00000
     38      -2.8125      1.00000
     39      -2.7855      1.00000
     40      -2.7855      1.00000
     41      -2.3818      1.00000
     42      -2.3818      1.00000
     43      -2.0682      1.00000
     44      -2.0681      1.00000
     45      -1.9409      1.00000
     46      -1.9408      1.00000
     47      -1.7704      1.00000
     48      -1.7702      1.00000
     49      -1.7612      1.00000
     50      -1.7611      1.00000
     51      -1.5470      1.00000
     52      -1.5469      1.00000
     53      -1.0883      1.00000
     54      -1.0882      1.00000
     55      -0.9791      1.00000
     56      -0.9789      1.00000
     57      -0.8534      1.00000
     58      -0.8534      1.00000
     59      -0.3666      1.00000
     60      -0.3665      1.00000
     61      -0.2433      0.92249
     62      -0.2432      0.92219
     63      -0.0189      0.00000
     64      -0.0188      0.00000
     65       1.4402      0.00000
     66       1.4402      0.00000
     67       1.9295      0.00000
     68       1.9296      0.00000
     69       2.7896      0.00000
     70       2.7896      0.00000
     71       4.4527      0.00000
     72       4.4527      0.00000
     73       4.6784      0.00000
     74       4.6784      0.00000
     75       6.6138      0.00000
     76       6.6138      0.00000
     77       7.2772      0.00000
     78       7.2772      0.00000
     79       7.4119      0.00000
     80       7.4120      0.00000
     81       7.6928      0.00000
     82       7.6929      0.00000
     83       7.8777      0.00000
     84       7.8777      0.00000
     85       8.0491      0.00000
     86       8.0492      0.00000
     87       9.3598      0.00000
     88       9.3598      0.00000
     89       9.5332      0.00000
     90       9.5333      0.00000
     91       9.6667      0.00000
     92       9.6667      0.00000
     93       9.6895      0.00000
     94       9.6895      0.00000
     95      10.4827      0.00000
     96      10.4827      0.00000
     97      10.7991      0.00000
     98      10.7991      0.00000
     99      11.4677      0.00000
    100      11.4677      0.00000
    101      11.9747      0.00000
    102      11.9747      0.00000
    103      12.5309      0.00000
    104      12.5309      0.00000
    105      12.5665      0.00000
    106      12.5665      0.00000
    107      12.7014      0.00000
    108      12.7014      0.00000
    109      12.8176      0.00000
    110      12.8176      0.00000
    111      13.0649      0.00000
    112      13.0649      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5724      1.00000
      2      -7.5724      1.00000
      3      -6.2247      1.00000
      4      -6.2247      1.00000
      5      -5.8318      1.00000
      6      -5.8318      1.00000
      7      -5.7202      1.00000
      8      -5.7202      1.00000
      9      -5.5543      1.00000
     10      -5.5543      1.00000
     11      -5.2657      1.00000
     12      -5.2657      1.00000
     13      -4.9112      1.00000
     14      -4.9111      1.00000
     15      -4.7772      1.00000
     16      -4.7772      1.00000
     17      -4.4308      1.00000
     18      -4.4308      1.00000
     19      -4.3193      1.00000
     20      -4.3193      1.00000
     21      -4.2505      1.00000
     22      -4.2505      1.00000
     23      -3.8375      1.00000
     24      -3.8374      1.00000
     25      -3.4888      1.00000
     26      -3.4888      1.00000
     27      -3.4844      1.00000
     28      -3.4844      1.00000
     29      -3.2574      1.00000
     30      -3.2574      1.00000
     31      -3.1083      1.00000
     32      -3.1083      1.00000
     33      -3.1007      1.00000
     34      -3.1007      1.00000
     35      -3.0341      1.00000
     36      -3.0341      1.00000
     37      -2.8126      1.00000
     38      -2.8125      1.00000
     39      -2.7855      1.00000
     40      -2.7855      1.00000
     41      -2.3818      1.00000
     42      -2.3818      1.00000
     43      -2.0682      1.00000
     44      -2.0681      1.00000
     45      -1.9408      1.00000
     46      -1.9408      1.00000
     47      -1.7703      1.00000
     48      -1.7703      1.00000
     49      -1.7612      1.00000
     50      -1.7611      1.00000
     51      -1.5470      1.00000
     52      -1.5469      1.00000
     53      -1.0882      1.00000
     54      -1.0882      1.00000
     55      -0.9790      1.00000
     56      -0.9790      1.00000
     57      -0.8534      1.00000
     58      -0.8534      1.00000
     59      -0.3666      1.00000
     60      -0.3666      1.00000
     61      -0.2433      0.92238
     62      -0.2433      0.92230
     63      -0.0189      0.00000
     64      -0.0188      0.00000
     65       1.4402      0.00000
     66       1.4402      0.00000
     67       1.9296      0.00000
     68       1.9296      0.00000
     69       2.7896      0.00000
     70       2.7896      0.00000
     71       4.4527      0.00000
     72       4.4527      0.00000
     73       4.6784      0.00000
     74       4.6784      0.00000
     75       6.6138      0.00000
     76       6.6138      0.00000
     77       7.2772      0.00000
     78       7.2772      0.00000
     79       7.4119      0.00000
     80       7.4120      0.00000
     81       7.6928      0.00000
     82       7.6929      0.00000
     83       7.8777      0.00000
     84       7.8777      0.00000
     85       8.0492      0.00000
     86       8.0492      0.00000
     87       9.3598      0.00000
     88       9.3598      0.00000
     89       9.5332      0.00000
     90       9.5333      0.00000
     91       9.6667      0.00000
     92       9.6667      0.00000
     93       9.6895      0.00000
     94       9.6895      0.00000
     95      10.4827      0.00000
     96      10.4827      0.00000
     97      10.7991      0.00000
     98      10.7991      0.00000
     99      11.4677      0.00000
    100      11.4677      0.00000
    101      11.9747      0.00000
    102      11.9747      0.00000
    103      12.5309      0.00000
    104      12.5309      0.00000
    105      12.5665      0.00000
    106      12.5665      0.00000
    107      12.7014      0.00000
    108      12.7014      0.00000
    109      12.8176      0.00000
    110      12.8176      0.00000
    111      13.0649      0.00000
    112      13.0649      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5724      1.00000
      2      -7.5724      1.00000
      3      -6.2247      1.00000
      4      -6.2247      1.00000
      5      -5.8318      1.00000
      6      -5.8318      1.00000
      7      -5.7202      1.00000
      8      -5.7202      1.00000
      9      -5.5543      1.00000
     10      -5.5543      1.00000
     11      -5.2657      1.00000
     12      -5.2657      1.00000
     13      -4.9112      1.00000
     14      -4.9111      1.00000
     15      -4.7772      1.00000
     16      -4.7772      1.00000
     17      -4.4308      1.00000
     18      -4.4308      1.00000
     19      -4.3193      1.00000
     20      -4.3193      1.00000
     21      -4.2505      1.00000
     22      -4.2505      1.00000
     23      -3.8375      1.00000
     24      -3.8374      1.00000
     25      -3.4888      1.00000
     26      -3.4888      1.00000
     27      -3.4844      1.00000
     28      -3.4844      1.00000
     29      -3.2574      1.00000
     30      -3.2574      1.00000
     31      -3.1083      1.00000
     32      -3.1083      1.00000
     33      -3.1007      1.00000
     34      -3.1007      1.00000
     35      -3.0341      1.00000
     36      -3.0341      1.00000
     37      -2.8126      1.00000
     38      -2.8125      1.00000
     39      -2.7855      1.00000
     40      -2.7855      1.00000
     41      -2.3818      1.00000
     42      -2.3818      1.00000
     43      -2.0682      1.00000
     44      -2.0682      1.00000
     45      -1.9409      1.00000
     46      -1.9408      1.00000
     47      -1.7703      1.00000
     48      -1.7703      1.00000
     49      -1.7612      1.00000
     50      -1.7611      1.00000
     51      -1.5470      1.00000
     52      -1.5469      1.00000
     53      -1.0882      1.00000
     54      -1.0882      1.00000
     55      -0.9790      1.00000
     56      -0.9790      1.00000
     57      -0.8534      1.00000
     58      -0.8534      1.00000
     59      -0.3666      1.00000
     60      -0.3665      1.00000
     61      -0.2433      0.92251
     62      -0.2432      0.92217
     63      -0.0189      0.00000
     64      -0.0188      0.00000
     65       1.4402      0.00000
     66       1.4402      0.00000
     67       1.9296      0.00000
     68       1.9296      0.00000
     69       2.7896      0.00000
     70       2.7896      0.00000
     71       4.4527      0.00000
     72       4.4527      0.00000
     73       4.6784      0.00000
     74       4.6784      0.00000
     75       6.6138      0.00000
     76       6.6138      0.00000
     77       7.2772      0.00000
     78       7.2772      0.00000
     79       7.4120      0.00000
     80       7.4120      0.00000
     81       7.6928      0.00000
     82       7.6929      0.00000
     83       7.8777      0.00000
     84       7.8777      0.00000
     85       8.0491      0.00000
     86       8.0492      0.00000
     87       9.3598      0.00000
     88       9.3598      0.00000
     89       9.5333      0.00000
     90       9.5333      0.00000
     91       9.6667      0.00000
     92       9.6667      0.00000
     93       9.6895      0.00000
     94       9.6895      0.00000
     95      10.4827      0.00000
     96      10.4827      0.00000
     97      10.7991      0.00000
     98      10.7991      0.00000
     99      11.4677      0.00000
    100      11.4677      0.00000
    101      11.9747      0.00000
    102      11.9747      0.00000
    103      12.5309      0.00000
    104      12.5309      0.00000
    105      12.5665      0.00000
    106      12.5665      0.00000
    107      12.7014      0.00000
    108      12.7014      0.00000
    109      12.8176      0.00000
    110      12.8176      0.00000
    111      13.0649      0.00000
    112      13.0649      0.00000
 Fermi energy:        -0.1930422034

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3971      1.00000
      2      -7.6876      1.00000
      3      -7.2233      1.00000
      4      -6.8292      1.00000
      5      -6.8292      1.00000
      6      -6.8292      1.00000
      7      -6.5301      1.00000
      8      -6.5301      1.00000
      9      -6.5301      1.00000
     10      -5.9803      1.00000
     11      -5.9803      1.00000
     12      -5.9803      1.00000
     13      -5.9108      1.00000
     14      -5.9108      1.00000
     15      -5.9108      1.00000
     16      -4.3079      1.00000
     17      -4.3078      1.00000
     18      -4.3078      1.00000
     19      -4.0847      1.00000
     20      -4.0847      1.00000
     21      -4.0847      1.00000
     22      -3.9188      1.00000
     23      -3.8756      1.00000
     24      -3.8756      1.00000
     25      -3.4821      1.00000
     26      -3.4821      1.00000
     27      -3.3285      1.00000
     28      -3.2206      1.00000
     29      -3.2206      1.00000
     30      -3.0817      1.00000
     31      -3.0817      1.00000
     32      -3.0817      1.00000
     33      -2.4621      1.00000
     34      -2.4621      1.00000
     35      -2.4620      1.00000
     36      -1.6200      1.00000
     37      -1.6200      1.00000
     38      -1.5417      1.00000
     39      -1.5417      1.00000
     40      -1.5417      1.00000
     41      -1.4936      1.00000
     42      -1.4936      1.00000
     43      -1.4935      1.00000
     44      -0.9222      1.00000
     45      -0.8083      1.00000
     46      -0.8083      1.00000
     47      -0.4387      1.00000
     48      -0.4386      1.00000
     49      -0.4386      1.00000
     50      -0.3284      0.99994
     51      -0.3284      0.99994
     52      -0.3283      0.99993
     53      -0.2483      0.94098
     54      -0.2483      0.94098
     55      -0.1627      0.19520
     56      -0.1626      0.19474
     57      -0.1626      0.19434
     58       0.2125      0.00000
     59       0.2126      0.00000
     60       0.2127      0.00000
     61       0.3543      0.00000
     62       0.3544      0.00000
     63       0.3544      0.00000
     64       0.5624      0.00000
     65       0.9041      0.00000
     66       0.9042      0.00000
     67       0.9042      0.00000
     68       2.5418      0.00000
     69       2.5418      0.00000
     70       2.5418      0.00000
     71       2.5935      0.00000
     72       2.5935      0.00000
     73       2.5935      0.00000
     74       5.2158      0.00000
     75       5.6735      0.00000
     76       5.7764      0.00000
     77       5.7764      0.00000
     78       5.7765      0.00000
     79       5.9893      0.00000
     80       5.9893      0.00000
     81       5.9894      0.00000
     82       6.2914      0.00000
     83       6.7510      0.00000
     84       6.7510      0.00000
     85       6.7510      0.00000
     86       7.9762      0.00000
     87       8.4201      0.00000
     88       9.3872      0.00000
     89       9.3872      0.00000
     90       9.3872      0.00000
     91      10.6493      0.00000
     92      10.6493      0.00000
     93      10.6493      0.00000
     94      10.7654      0.00000
     95      11.0107      0.00000
     96      11.0108      0.00000
     97      11.0108      0.00000
     98      11.1141      0.00000
     99      11.1141      0.00000
    100      11.1142      0.00000
    101      11.4437      0.00000
    102      12.0246      0.00000
    103      12.0246      0.00000
    104      12.0246      0.00000
    105      12.3491      0.00000
    106      12.3491      0.00000
    107      12.3491      0.00000
    108      12.6648      0.00000
    109      12.6648      0.00000
    110      12.6648      0.00000
    111      12.6876      0.00000
    112      12.6876      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5724      1.00000
      2      -7.5724      1.00000
      3      -6.2247      1.00000
      4      -6.2247      1.00000
      5      -5.8319      1.00000
      6      -5.8318      1.00000
      7      -5.7202      1.00000
      8      -5.7202      1.00000
      9      -5.5543      1.00000
     10      -5.5542      1.00000
     11      -5.2657      1.00000
     12      -5.2657      1.00000
     13      -4.9112      1.00000
     14      -4.9111      1.00000
     15      -4.7772      1.00000
     16      -4.7772      1.00000
     17      -4.4308      1.00000
     18      -4.4307      1.00000
     19      -4.3193      1.00000
     20      -4.3193      1.00000
     21      -4.2505      1.00000
     22      -4.2505      1.00000
     23      -3.8375      1.00000
     24      -3.8374      1.00000
     25      -3.4888      1.00000
     26      -3.4888      1.00000
     27      -3.4844      1.00000
     28      -3.4844      1.00000
     29      -3.2574      1.00000
     30      -3.2574      1.00000
     31      -3.1083      1.00000
     32      -3.1083      1.00000
     33      -3.1007      1.00000
     34      -3.1007      1.00000
     35      -3.0341      1.00000
     36      -3.0341      1.00000
     37      -2.8126      1.00000
     38      -2.8125      1.00000
     39      -2.7855      1.00000
     40      -2.7855      1.00000
     41      -2.3818      1.00000
     42      -2.3818      1.00000
     43      -2.0682      1.00000
     44      -2.0681      1.00000
     45      -1.9409      1.00000
     46      -1.9408      1.00000
     47      -1.7704      1.00000
     48      -1.7702      1.00000
     49      -1.7612      1.00000
     50      -1.7611      1.00000
     51      -1.5470      1.00000
     52      -1.5469      1.00000
     53      -1.0883      1.00000
     54      -1.0882      1.00000
     55      -0.9791      1.00000
     56      -0.9789      1.00000
     57      -0.8534      1.00000
     58      -0.8534      1.00000
     59      -0.3666      1.00000
     60      -0.3665      1.00000
     61      -0.2433      0.92251
     62      -0.2432      0.92221
     63      -0.0189      0.00000
     64      -0.0188      0.00000
     65       1.4402      0.00000
     66       1.4402      0.00000
     67       1.9295      0.00000
     68       1.9296      0.00000
     69       2.7896      0.00000
     70       2.7896      0.00000
     71       4.4527      0.00000
     72       4.4527      0.00000
     73       4.6784      0.00000
     74       4.6784      0.00000
     75       6.6133      0.00000
     76       6.6133      0.00000
     77       7.2772      0.00000
     78       7.2772      0.00000
     79       7.4114      0.00000
     80       7.4114      0.00000
     81       7.6903      0.00000
     82       7.6903      0.00000
     83       7.8777      0.00000
     84       7.8777      0.00000
     85       8.0491      0.00000
     86       8.0492      0.00000
     87       9.3598      0.00000
     88       9.3598      0.00000
     89       9.5320      0.00000
     90       9.5320      0.00000
     91       9.6664      0.00000
     92       9.6664      0.00000
     93       9.6885      0.00000
     94       9.6885      0.00000
     95      10.4824      0.00000
     96      10.4824      0.00000
     97      10.7965      0.00000
     98      10.7965      0.00000
     99      11.4674      0.00000
    100      11.4674      0.00000
    101      11.9739      0.00000
    102      11.9739      0.00000
    103      12.5301      0.00000
    104      12.5302      0.00000
    105      12.5657      0.00000
    106      12.5657      0.00000
    107      12.7007      0.00000
    108      12.7007      0.00000
    109      12.8171      0.00000
    110      12.8171      0.00000
    111      13.0643      0.00000
    112      13.0643      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5724      1.00000
      2      -7.5724      1.00000
      3      -6.2247      1.00000
      4      -6.2247      1.00000
      5      -5.8318      1.00000
      6      -5.8318      1.00000
      7      -5.7202      1.00000
      8      -5.7202      1.00000
      9      -5.5543      1.00000
     10      -5.5543      1.00000
     11      -5.2657      1.00000
     12      -5.2657      1.00000
     13      -4.9112      1.00000
     14      -4.9111      1.00000
     15      -4.7772      1.00000
     16      -4.7772      1.00000
     17      -4.4308      1.00000
     18      -4.4308      1.00000
     19      -4.3193      1.00000
     20      -4.3193      1.00000
     21      -4.2505      1.00000
     22      -4.2505      1.00000
     23      -3.8375      1.00000
     24      -3.8374      1.00000
     25      -3.4888      1.00000
     26      -3.4888      1.00000
     27      -3.4844      1.00000
     28      -3.4844      1.00000
     29      -3.2574      1.00000
     30      -3.2574      1.00000
     31      -3.1083      1.00000
     32      -3.1083      1.00000
     33      -3.1007      1.00000
     34      -3.1007      1.00000
     35      -3.0341      1.00000
     36      -3.0341      1.00000
     37      -2.8126      1.00000
     38      -2.8125      1.00000
     39      -2.7855      1.00000
     40      -2.7855      1.00000
     41      -2.3818      1.00000
     42      -2.3818      1.00000
     43      -2.0682      1.00000
     44      -2.0681      1.00000
     45      -1.9408      1.00000
     46      -1.9408      1.00000
     47      -1.7703      1.00000
     48      -1.7703      1.00000
     49      -1.7612      1.00000
     50      -1.7611      1.00000
     51      -1.5470      1.00000
     52      -1.5469      1.00000
     53      -1.0882      1.00000
     54      -1.0882      1.00000
     55      -0.9790      1.00000
     56      -0.9790      1.00000
     57      -0.8534      1.00000
     58      -0.8534      1.00000
     59      -0.3666      1.00000
     60      -0.3666      1.00000
     61      -0.2433      0.92239
     62      -0.2433      0.92232
     63      -0.0189      0.00000
     64      -0.0188      0.00000
     65       1.4402      0.00000
     66       1.4402      0.00000
     67       1.9296      0.00000
     68       1.9296      0.00000
     69       2.7896      0.00000
     70       2.7896      0.00000
     71       4.4527      0.00000
     72       4.4527      0.00000
     73       4.6784      0.00000
     74       4.6784      0.00000
     75       6.6133      0.00000
     76       6.6133      0.00000
     77       7.2772      0.00000
     78       7.2772      0.00000
     79       7.4114      0.00000
     80       7.4114      0.00000
     81       7.6903      0.00000
     82       7.6903      0.00000
     83       7.8777      0.00000
     84       7.8777      0.00000
     85       8.0491      0.00000
     86       8.0492      0.00000
     87       9.3598      0.00000
     88       9.3598      0.00000
     89       9.5320      0.00000
     90       9.5320      0.00000
     91       9.6664      0.00000
     92       9.6664      0.00000
     93       9.6885      0.00000
     94       9.6885      0.00000
     95      10.4824      0.00000
     96      10.4824      0.00000
     97      10.7964      0.00000
     98      10.7965      0.00000
     99      11.4674      0.00000
    100      11.4674      0.00000
    101      11.9739      0.00000
    102      11.9739      0.00000
    103      12.5301      0.00000
    104      12.5302      0.00000
    105      12.5657      0.00000
    106      12.5657      0.00000
    107      12.7007      0.00000
    108      12.7007      0.00000
    109      12.8171      0.00000
    110      12.8171      0.00000
    111      13.0643      0.00000
    112      13.0643      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5724      1.00000
      2      -7.5724      1.00000
      3      -6.2247      1.00000
      4      -6.2247      1.00000
      5      -5.8318      1.00000
      6      -5.8318      1.00000
      7      -5.7202      1.00000
      8      -5.7202      1.00000
      9      -5.5543      1.00000
     10      -5.5543      1.00000
     11      -5.2657      1.00000
     12      -5.2657      1.00000
     13      -4.9112      1.00000
     14      -4.9111      1.00000
     15      -4.7772      1.00000
     16      -4.7772      1.00000
     17      -4.4308      1.00000
     18      -4.4308      1.00000
     19      -4.3193      1.00000
     20      -4.3193      1.00000
     21      -4.2505      1.00000
     22      -4.2505      1.00000
     23      -3.8375      1.00000
     24      -3.8374      1.00000
     25      -3.4888      1.00000
     26      -3.4888      1.00000
     27      -3.4844      1.00000
     28      -3.4844      1.00000
     29      -3.2574      1.00000
     30      -3.2574      1.00000
     31      -3.1083      1.00000
     32      -3.1083      1.00000
     33      -3.1007      1.00000
     34      -3.1007      1.00000
     35      -3.0341      1.00000
     36      -3.0341      1.00000
     37      -2.8126      1.00000
     38      -2.8125      1.00000
     39      -2.7855      1.00000
     40      -2.7855      1.00000
     41      -2.3818      1.00000
     42      -2.3818      1.00000
     43      -2.0682      1.00000
     44      -2.0682      1.00000
     45      -1.9409      1.00000
     46      -1.9408      1.00000
     47      -1.7703      1.00000
     48      -1.7703      1.00000
     49      -1.7612      1.00000
     50      -1.7611      1.00000
     51      -1.5470      1.00000
     52      -1.5469      1.00000
     53      -1.0882      1.00000
     54      -1.0882      1.00000
     55      -0.9790      1.00000
     56      -0.9790      1.00000
     57      -0.8534      1.00000
     58      -0.8534      1.00000
     59      -0.3666      1.00000
     60      -0.3665      1.00000
     61      -0.2433      0.92252
     62      -0.2432      0.92219
     63      -0.0189      0.00000
     64      -0.0188      0.00000
     65       1.4402      0.00000
     66       1.4402      0.00000
     67       1.9296      0.00000
     68       1.9296      0.00000
     69       2.7896      0.00000
     70       2.7896      0.00000
     71       4.4527      0.00000
     72       4.4527      0.00000
     73       4.6784      0.00000
     74       4.6784      0.00000
     75       6.6133      0.00000
     76       6.6133      0.00000
     77       7.2772      0.00000
     78       7.2772      0.00000
     79       7.4114      0.00000
     80       7.4114      0.00000
     81       7.6903      0.00000
     82       7.6903      0.00000
     83       7.8777      0.00000
     84       7.8777      0.00000
     85       8.0491      0.00000
     86       8.0492      0.00000
     87       9.3598      0.00000
     88       9.3598      0.00000
     89       9.5320      0.00000
     90       9.5320      0.00000
     91       9.6664      0.00000
     92       9.6664      0.00000
     93       9.6885      0.00000
     94       9.6885      0.00000
     95      10.4824      0.00000
     96      10.4824      0.00000
     97      10.7965      0.00000
     98      10.7965      0.00000
     99      11.4674      0.00000
    100      11.4674      0.00000
    101      11.9739      0.00000
    102      11.9739      0.00000
    103      12.5301      0.00000
    104      12.5301      0.00000
    105      12.5657      0.00000
    106      12.5657      0.00000
    107      12.7007      0.00000
    108      12.7007      0.00000
    109      12.8171      0.00000
    110      12.8171      0.00000
    111      13.0643      0.00000
    112      13.0643      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
 -6.758   0.000   0.000  -0.010   0.000  -6.853   0.000   0.000
  0.000  -6.579   0.000   0.000  -0.010   0.000  -6.680   0.000
  0.000   0.000  -6.553  -0.000   0.000   0.000   0.000  -6.654
 -0.010   0.000  -0.000  -6.579   0.000  -0.010   0.000  -0.000
  0.000  -0.010   0.000   0.000  -6.758   0.000  -0.010   0.000
 -6.853   0.000   0.000  -0.010   0.000  -6.932   0.000   0.000
  0.000  -6.680   0.000   0.000  -0.010   0.000  -6.764   0.000
  0.000   0.000  -6.654  -0.000   0.000   0.000   0.000  -6.739
 -0.010   0.000  -0.000  -6.680   0.000  -0.010   0.000  -0.000
  0.000  -0.010   0.000   0.000  -6.853   0.000  -0.010   0.000
 -0.000  -0.000  -0.062   0.000  -0.000  -0.000  -0.000  -0.061
 -0.000  -0.000  -0.091   0.000  -0.000  -0.000  -0.000  -0.090
  0.000   0.004   0.000  -0.000   0.001   0.000   0.004   0.000
 -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.002
  0.001  -0.000  -0.000   0.004   0.000   0.001  -0.000  -0.000
  0.000   0.007   0.000  -0.000   0.001   0.000   0.008   0.000
 -0.000  -0.000   0.004   0.000  -0.000  -0.000  -0.000   0.004
  0.001  -0.000  -0.000   0.007   0.000   0.001  -0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
 -6.758   0.000   0.000  -0.010   0.000  -6.853   0.000   0.000
  0.000  -6.579   0.000   0.000  -0.010   0.000  -6.680   0.000
  0.000   0.000  -6.553  -0.000   0.000   0.000   0.000  -6.654
 -0.010   0.000  -0.000  -6.579   0.000  -0.010   0.000  -0.000
  0.000  -0.010   0.000   0.000  -6.758   0.000  -0.010   0.000
 -6.853   0.000   0.000  -0.010   0.000  -6.932   0.000   0.000
  0.000  -6.680   0.000   0.000  -0.010   0.000  -6.764   0.000
  0.000   0.000  -6.654  -0.000   0.000   0.000   0.000  -6.739
 -0.010   0.000  -0.000  -6.680   0.000  -0.010   0.000  -0.000
  0.000  -0.010   0.000   0.000  -6.853   0.000  -0.010   0.000
 -0.000  -0.000  -0.062   0.000   0.000  -0.000  -0.000  -0.061
 -0.000  -0.000  -0.091   0.000   0.000  -0.000  -0.000  -0.090
  0.000   0.004   0.000   0.000   0.001   0.000   0.004   0.000
  0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.002
  0.001   0.000  -0.000   0.004   0.000   0.001   0.000  -0.000
  0.000   0.007   0.000   0.000   0.001   0.000   0.008   0.000
  0.000  -0.000   0.004   0.000   0.000   0.000  -0.000   0.004
  0.001   0.000  -0.000   0.007   0.000   0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:            1
  2.522   0.000  -0.000  -0.241  -0.000  -1.694  -0.000   0.000   0.044   0.000  -0.000   0.000  -0.000   0.000  -0.059   0.000
  0.000   4.516   0.000   0.000  -0.241  -0.000  -2.620   0.000  -0.000   0.060   0.000  -0.000  -0.272   0.000   0.000   0.021
 -0.000   0.000   4.664  -0.000   0.000   0.000   0.000  -3.057   0.000  -0.000   1.085  -0.182   0.000  -0.387   0.000   0.000
 -0.241   0.000  -0.000   4.516   0.000   0.060  -0.000   0.000  -2.620  -0.000  -0.000   0.000   0.000   0.000  -0.272   0.000
 -0.000  -0.241   0.000   0.000   2.522   0.000   0.044  -0.000  -0.000  -1.694   0.000  -0.000  -0.059  -0.000  -0.000   0.003
 -1.694  -0.000   0.000   0.060   0.000   2.457   0.000  -0.000   0.083  -0.000   0.000  -0.000   0.000  -0.000   0.056  -0.000
 -0.000  -2.620   0.000  -0.000   0.044   0.000   2.597  -0.000   0.000   0.083  -0.000   0.000   0.262  -0.000  -0.000  -0.019
  0.000   0.000  -3.057   0.000  -0.000  -0.000  -0.000   3.253  -0.000   0.000  -0.853   0.082   0.000   0.422  -0.000  -0.000
  0.044  -0.000   0.000  -2.620  -0.000   0.083   0.000  -0.000   2.597   0.000   0.000   0.000  -0.000  -0.000   0.262  -0.000
  0.000   0.060  -0.000  -0.000  -1.694  -0.000   0.083   0.000   0.000   2.457  -0.000   0.000   0.056   0.000   0.000  -0.003
 -0.000   0.000   1.085  -0.000   0.000   0.000  -0.000  -0.853   0.000  -0.000   2.430  -0.506  -0.000   0.190  -0.000  -0.000
  0.000  -0.000  -0.182   0.000  -0.000  -0.000   0.000   0.082   0.000   0.000  -0.506   0.129   0.000  -0.075   0.000  -0.000
 -0.000  -0.272   0.000   0.000  -0.059   0.000   0.262   0.000  -0.000   0.056  -0.000   0.000   0.252  -0.000   0.000  -0.014
  0.000   0.000  -0.387   0.000  -0.000  -0.000  -0.000   0.422  -0.000   0.000   0.190  -0.075  -0.000   0.159  -0.000   0.000
 -0.059   0.000   0.000  -0.272  -0.000   0.056  -0.000  -0.000   0.262   0.000  -0.000   0.000   0.000  -0.000   0.252  -0.000
  0.000   0.021   0.000   0.000   0.003  -0.000  -0.019  -0.000  -0.000  -0.003  -0.000  -0.000  -0.014   0.000  -0.000   0.001
 -0.000  -0.000   0.018  -0.000   0.000   0.000   0.000  -0.023   0.000  -0.000  -0.016   0.005   0.000  -0.009   0.000  -0.000
  0.003   0.000  -0.000   0.021  -0.000  -0.003  -0.000   0.000  -0.019  -0.000  -0.000  -0.000  -0.000   0.000  -0.014   0.000
 total augmentation occupancy for first ion, spin component:            2
 -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  -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
  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   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
 -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   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
  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   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.212        -0.176
    CHARGE:  cpu time      0.3562: real time      0.3562
    FORLOC:  cpu time      0.0070: real time      0.0070
    FORNL :  cpu time      2.7198: real time      2.7202
    STRESS:  cpu time      4.2248: real time      4.2256
    FORCOR:  cpu time      0.0575: real time      0.0575
    FORHAR:  cpu time      0.0084: real time      0.0084
    MIXING:  cpu time      0.1199: real time      0.1199
    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   250.55685   250.55685   250.55685
  Ewald   35253.73953 35253.73954-41920.02606    -0.00000    -0.00001    -0.00000
  Hartree 37070.27127 37070.27127-36540.09109    -0.00001     0.00000    -0.00001
  E(xc)    -529.69212  -529.69212  -536.62854     0.00000    -0.00000     0.00000
  Local  -74431.48654-74431.48646 76219.65980    -0.00004    -0.00001     0.00002
  n-local    44.47759    44.47759    44.65010     0.00001     0.00001    -0.00001
  augment   615.03860   615.03853   663.96950     0.00006     0.00000     0.00000
  Kinetic  1706.50410  1706.50409  1829.85960    -0.00001     0.00001    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.59072   -20.59070    11.95015     0.00002    -0.00000     0.00001
  in kB     -60.38597   -60.38591    35.04594     0.00005    -0.00001     0.00003
  external pressure =      -28.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.511E-03 -.881E-03 0.179E+04   -.313E-06 0.217E-07 -.179E+04   0.225E-04 -.355E-05 -.124E+01   -.528E-03 0.886E-03 -.326E-01
   -.519E-03 0.274E-03 0.179E+04   0.313E-06 0.623E-06 -.179E+04   -.180E-04 0.333E-04 -.124E+01   0.529E-03 -.293E-03 -.309E-01
   0.100E-02 0.396E-06 0.179E+04   0.521E-06 -.140E-06 -.179E+04   0.325E-04 -.251E-04 -.124E+01   -.102E-02 0.125E-04 -.321E-01
   -.994E-03 0.601E-03 0.179E+04   -.521E-06 -.498E-06 -.179E+04   -.350E-04 -.361E-05 -.124E+01   0.102E-02 -.600E-03 -.313E-01
   -.117E-02 0.467E-03 -.133E+02   -.653E-05 -.957E-05 0.134E+02   -.145E-04 0.197E-05 0.859E+00   0.120E-02 -.462E-03 -.302E-01
   0.117E-02 0.354E-03 -.133E+02   0.657E-05 -.506E-05 0.134E+02   0.148E-04 0.671E-05 0.859E+00   -.120E-02 -.360E-03 -.302E-01
   -.103E-03 0.271E-03 -.133E+02   0.330E-05 0.123E-04 0.134E+02   0.174E-05 0.367E-05 0.859E+00   0.965E-04 -.290E-03 -.292E-01
   0.930E-04 -.109E-02 -.133E+02   -.333E-05 0.486E-05 0.134E+02   -.144E-05 -.143E-04 0.859E+00   -.853E-04 0.110E-02 -.303E-01
   0.767E-03 -.586E-03 -.178E+04   0.168E-04 0.782E-04 0.178E+04   0.193E-04 0.603E-05 0.728E+00   -.790E-03 0.511E-03 0.160E-01
   -.740E-03 -.921E-04 -.178E+04   -.167E-04 0.620E-04 0.178E+04   -.456E-04 0.323E-04 0.728E+00   0.776E-03 0.175E-04 0.166E-01
   0.436E-03 -.103E-03 -.178E+04   -.118E-04 -.809E-04 0.178E+04   0.115E-04 -.285E-04 0.728E+00   -.432E-03 0.190E-03 0.156E-01
   -.410E-03 0.768E-03 -.178E+04   0.116E-04 -.619E-04 0.178E+04   -.377E-04 0.873E-05 0.728E+00   0.420E-03 -.715E-03 0.167E-01
 -----------------------------------------------------------------------------------------------
   0.407E-04 -.125E-04 -.121E+01   -.153E-13 -.405E-14 -.114E-11   -.499E-04 0.176E-04 0.140E+01   -.152E-04 -.178E-05 -.182E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000008      0.000000     -1.121672
      4.15779      0.80017      8.00000        -0.000005      0.000015     -1.122197
      2.77186      3.20067      8.00000         0.000014     -0.000013     -1.122081
      5.54372      3.20067      8.00000        -0.000010     -0.000004     -1.122367
      5.54372      1.60033     10.26321         0.000011     -0.000003      0.917838
      2.77186      1.60033     10.26321        -0.000004     -0.000004      0.917813
      6.92965      4.00083     10.26321         0.000000     -0.000002      0.917846
      4.15779      4.00083     10.26321         0.000005      0.000006      0.917863
      2.77186      4.80100     12.64961         0.000015      0.000009      0.204439
      5.54372      4.80100     12.64961        -0.000024      0.000019      0.204216
      6.92965      2.40050     12.64961         0.000005     -0.000023      0.204277
      4.15779      2.40050     12.64961        -0.000014     -0.000000      0.204026
 -----------------------------------------------------------------------------------
    total drift:                               -0.000024      0.000003      0.002433


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -70.50778516 eV

  energy  without entropy=      -70.47358778  energy(sigma->0) =      -70.49068647
 d Force = 0.1902266E+00[ 0.755E-01, 0.305E+00]  d Energy = 0.1849133E+00 0.531E-02
 d Force = 0.6617482E+03[ 0.658E+03, 0.666E+03]  d Ewald  = 0.6617633E+03-0.152E-01
 


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


    POTLOK:  cpu time      2.8904: real time      2.8911


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




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


      MLFF:  cpu time      0.0006: real time      0.0014
    WAVPRE:  cpu time      0.2362: real time      0.2362
    FEWALD:  cpu time      0.0088: real time      0.0088
    ORTHCH:  cpu time      0.3127: real time      0.3129
     LOOP+:  cpu time     86.3798: real time     86.4081


--------------------------------------- Ionic step        4  -------------------------------------------




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


    POTLOK:  cpu time      0.0888: real time      0.0888
    SETDIJ:  cpu time      2.7544: real time      2.7550
     EDDAV:  cpu time      2.2209: real time      2.2214
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3026: real time      0.3027
    MIXING:  cpu time      0.1022: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time      5.4699: real time      5.4711

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2741308E-02  (-0.2114920E+01)
 number of electron     120.0000014 magnetization      -0.0000412
 augmentation part       37.3133366 magnetization      -0.0000066

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.007113 electrons x Angstroem
 Tr[quadrupol]      -639.966629

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction         -0.014472 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10618E+00    rms(broyden)= 0.10617E+00
  rms(prec ) = 0.11248E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54237127
  Ewald energy   TEWEN  =     28371.65859642
  -Hartree energ DENC   =    -37385.47093882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57584605
  PAW double counting   =     10519.69365389   -10211.12856280
  entropy T*S    EENTRO =        -0.02147578
  eigenvalues    EBANDS =      -400.72754880
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.50504313 eV

  energy without entropy =      -70.48356735  energy(sigma->0) =      -70.49430524


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




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.7671: real time      2.7680
     EDDAV:  cpu time      2.3472: real time      2.3477
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3030: real time      0.3030
    MIXING:  cpu time      0.0939: real time      0.0939
    --------------------------------------------
      LOOP:  cpu time      5.6230: real time      5.6245

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.7649214E-01  (-0.3930876E-01)
 number of electron     120.0000015 magnetization      -0.0000445
 augmentation part       37.3323290 magnetization       0.0000413

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.036252 electrons x Angstroem
 Tr[quadrupol]      -639.894129

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000218 eV
 added-field ion interaction         -0.073755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36859E+00    rms(broyden)= 0.36859E+00
  rms(prec ) = 0.43421E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1881
  0.1881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.48287867
  Ewald energy   TEWEN  =     28371.65859642
  -Hartree energ DENC   =    -37383.62203036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.59375759
  PAW double counting   =     10503.80004303   -10195.13085876
  entropy T*S    EENTRO =        -0.06165460
  eigenvalues    EBANDS =      -402.67528269
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.58153527 eV

  energy without entropy =      -70.51988067  energy(sigma->0) =      -70.55070797


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




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1003
    SETDIJ:  cpu time      2.7650: real time      2.7657
     EDDAV:  cpu time      2.3310: real time      2.3318
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3212: real time      0.3212
    MIXING:  cpu time      0.0944: real time      0.0944
    --------------------------------------------
      LOOP:  cpu time      5.6127: real time      5.6144

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.4850202E-01  (-0.2730121E-01)
 number of electron     120.0000014 magnetization      -0.0000517
 augmentation part       37.3087061 magnetization      -0.0000171

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000357 electrons x Angstroem
 Tr[quadrupol]      -639.974716

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000726 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94723E-01    rms(broyden)= 0.94721E-01
  rms(prec ) = 0.11004E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6007
  1.0612  0.1402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55757737
  Ewald energy   TEWEN  =     28371.65859642
  -Hartree energ DENC   =    -37385.86087346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57993820
  PAW double counting   =     10504.42775239   -10195.73696442
  entropy T*S    EENTRO =        -0.01954253
  eigenvalues    EBANDS =      -400.51253265
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.53303325 eV

  energy without entropy =      -70.51349072  energy(sigma->0) =      -70.52326198


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




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


    POTLOK:  cpu time      0.1111: real time      0.1111
    SETDIJ:  cpu time      2.7589: real time      2.7598
     EDDAV:  cpu time      2.2720: real time      2.2729
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3007: real time      0.3008
    MIXING:  cpu time      0.0951: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time      5.5386: real time      5.5407

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.6958101E-02  (-0.3884855E-02)
 number of electron     120.0000014 magnetization      -0.0000566
 augmentation part       37.3087730 magnetization      -0.0000179

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.014902 electrons x Angstroem
 Tr[quadrupol]      -639.998849

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000037 eV
 added-field ion interaction         -0.030318 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83949E-01    rms(broyden)= 0.83948E-01
  rms(prec ) = 0.91795E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6179
  1.4601  0.2486  0.1451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.52649627
  Ewald energy   TEWEN  =     28371.65859642
  -Hartree energ DENC   =    -37386.57980361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57712278
  PAW double counting   =     10497.39947749   -10188.68192105
  entropy T*S    EENTRO =        -0.02122712
  eigenvalues    EBANDS =      -399.77783176
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52607515 eV

  energy without entropy =      -70.50484803  energy(sigma->0) =      -70.51546159


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0996: real time      0.0997
    SETDIJ:  cpu time      2.7609: real time      2.7618
     EDDAV:  cpu time      2.3737: real time      2.3746
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3011: real time      0.3012
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      5.6327: real time      5.6346

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.1652037E-02  (-0.2102104E-02)
 number of electron     120.0000014 magnetization      -0.0000736
 augmentation part       37.3102532 magnetization      -0.0000227

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.002260 electrons x Angstroem
 Tr[quadrupol]      -639.996632

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.004598 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45832E-01    rms(broyden)= 0.45832E-01
  rms(prec ) = 0.58414E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9401
  2.6167  0.7910  0.1413  0.2114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.55225298
  Ewald energy   TEWEN  =     28371.65859642
  -Hartree energ DENC   =    -37386.52919701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57835348
  PAW double counting   =     10492.51931681   -10183.77528654
  entropy T*S    EENTRO =        -0.02610473
  eigenvalues    EBANDS =      -399.87536995
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52442311 eV

  energy without entropy =      -70.49831838  energy(sigma->0) =      -70.51137074


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0995: real time      0.0995
    SETDIJ:  cpu time      2.7546: real time      2.7555
     EDDAV:  cpu time      2.3851: real time      2.3858
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3009: real time      0.3009
    MIXING:  cpu time      0.0973: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      5.6383: real time      5.6400

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.1942350E-02  (-0.1392237E-02)
 number of electron     120.0000014 magnetization      -0.0000892
 augmentation part       37.3121255 magnetization      -0.0000051

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.012471 electrons x Angstroem
 Tr[quadrupol]      -639.986910

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000026 eV
 added-field ion interaction         -0.025373 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16083E-01    rms(broyden)= 0.16083E-01
  rms(prec ) = 0.20395E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9322
  2.5279  0.8944  0.8944  0.1408  0.2035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53145246
  Ewald energy   TEWEN  =     28371.65859642
  -Hartree energ DENC   =    -37386.26666864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.58134606
  PAW double counting   =     10483.07741039   -10174.27625552
  entropy T*S    EENTRO =        -0.03226603
  eigenvalues    EBANDS =      -400.16911133
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52248076 eV

  energy without entropy =      -70.49021473  energy(sigma->0) =      -70.50634774


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1004: real time      0.1005
    SETDIJ:  cpu time      2.7519: real time      2.7527
     EDDAV:  cpu time      2.3614: real time      2.3619
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3175: real time      0.3175
    MIXING:  cpu time      0.0983: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      5.6304: real time      5.6320

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.3658902E-03  (-0.1552286E-03)
 number of electron     120.0000014 magnetization      -0.0001044
 augmentation part       37.3123514 magnetization       0.0000073

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.009540 electrons x Angstroem
 Tr[quadrupol]      -639.981398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction         -0.019408 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51197E-02    rms(broyden)= 0.51197E-02
  rms(prec ) = 0.55794E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9094
  2.4476  1.0228  1.0228  0.6190  0.1408  0.2035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53742799
  Ewald energy   TEWEN  =     28371.65859642
  -Hartree energ DENC   =    -37386.08151724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.58267869
  PAW double counting   =     10483.00683006   -10174.20631139
  entropy T*S    EENTRO =        -0.03145778
  eigenvalues    EBANDS =      -400.36137706
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52211487 eV

  energy without entropy =      -70.49065709  energy(sigma->0) =      -70.50638598


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.7514: real time      2.7519
     EDDAV:  cpu time      2.4007: real time      2.4014
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3016: real time      0.3016
    MIXING:  cpu time      0.0993: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time      5.6642: real time      5.6655

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.1917523E-04  (-0.1928189E-04)
 number of electron     120.0000014 magnetization      -0.0001289
 augmentation part       37.3122303 magnetization       0.0000063

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.009163 electrons x Angstroem
 Tr[quadrupol]      -639.981190

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction         -0.018642 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54288E-02    rms(broyden)= 0.54288E-02
  rms(prec ) = 0.60948E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9047
  2.2448  1.3470  1.3470  0.7954  0.1408  0.2036  0.2542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53819554
  Ewald energy   TEWEN  =     28371.65859642
  -Hartree energ DENC   =    -37386.06538163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.58327358
  PAW double counting   =     10483.19998567   -10174.40075853
  entropy T*S    EENTRO =        -0.03118706
  eigenvalues    EBANDS =      -400.37783512
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52209570 eV

  energy without entropy =      -70.49090864  energy(sigma->0) =      -70.50650217


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1030: real time      0.1032
    SETDIJ:  cpu time      2.7507: real time      2.7515
     EDDAV:  cpu time      2.3610: real time      2.3615
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3073: real time      0.3075
    MIXING:  cpu time      0.1009: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time      5.6238: real time      5.6255

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.1805320E-04  (-0.8164822E-05)
 number of electron     120.0000014 magnetization      -0.0001668
 augmentation part       37.3121034 magnetization       0.0000068

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008907 electrons x Angstroem
 Tr[quadrupol]      -639.981521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction         -0.018121 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36376E-02    rms(broyden)= 0.36376E-02
  rms(prec ) = 0.42480E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9334
  2.0639  2.0639  1.0557  0.8499  0.8499  0.1408  0.2036  0.2397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53871682
  Ewald energy   TEWEN  =     28371.65859642
  -Hartree energ DENC   =    -37386.06451319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.58394864
  PAW double counting   =     10483.33584545   -10174.53740613
  entropy T*S    EENTRO =        -0.03096203
  eigenvalues    EBANDS =      -400.37931906
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52207764 eV

  energy without entropy =      -70.49111561  energy(sigma->0) =      -70.50659663


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0999: real time      0.1000
    SETDIJ:  cpu time      2.7499: real time      2.7513
     EDDAV:  cpu time      2.3961: real time      2.3966
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3008: real time      0.3008
    MIXING:  cpu time      0.1021: real time      0.1021
    --------------------------------------------
      LOOP:  cpu time      5.6497: real time      5.6518

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.6807968E-05  (-0.1774830E-05)
 number of electron     120.0000014 magnetization      -0.0002195
 augmentation part       37.3120965 magnetization       0.0000138

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008901 electrons x Angstroem
 Tr[quadrupol]      -639.982748

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction         -0.018110 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16522E-02    rms(broyden)= 0.16522E-02
  rms(prec ) = 0.18009E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9443
  2.2275  2.2275  0.9635  0.9635  0.8799  0.6527  0.1408  0.2035  0.2401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53872873
  Ewald energy   TEWEN  =     28371.65859642
  -Hartree energ DENC   =    -37386.08959310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.58432833
  PAW double counting   =     10483.24007949   -10174.44105155
  entropy T*S    EENTRO =        -0.03122969
  eigenvalues    EBANDS =      -400.35494489
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52207083 eV

  energy without entropy =      -70.49084114  energy(sigma->0) =      -70.50645599


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1008: real time      0.1010
    SETDIJ:  cpu time      2.7492: real time      2.7497
     EDDAV:  cpu time      2.2710: real time      2.2716
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.1220: real time      5.1232

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.6756454E-06  (-0.4388298E-06)
 number of electron     120.0000014 magnetization      -0.0002195
 augmentation part       37.3120965 magnetization       0.0000138

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008687 electrons x Angstroem
 Tr[quadrupol]      -639.983896

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction         -0.017674 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53916512
  Ewald energy   TEWEN  =     28371.65859642
  -Hartree energ DENC   =    -37386.10935200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.58452240
  PAW double counting   =     10483.18265264   -10174.38331866
  entropy T*S    EENTRO =        -0.03140501
  eigenvalues    EBANDS =      -400.33594785
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52207151 eV

  energy without entropy =      -70.49066651  energy(sigma->0) =      -70.50636901


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059
  (the norm of the test charge is              1.0000)
       1 -73.9270       2 -73.9271       3 -73.9275       4 -73.9280       5 -74.4110
       6 -74.4110       7 -74.4108       8 -74.4111       9 -73.7451      10 -73.7452
      11 -73.7452      12 -73.7446
 
 
 
 E-fermi :  -0.2038     XC(G=0):  -5.4096     alpha+bet : -5.5037

 val. band max:       -0.2545446700   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1705624420   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0839822280
 Fermi energy:        -0.2038173685

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3641      1.00000
      2      -7.6647      1.00000
      3      -7.2037      1.00000
      4      -6.8109      1.00000
      5      -6.8109      1.00000
      6      -6.8109      1.00000
      7      -6.5095      1.00000
      8      -6.5095      1.00000
      9      -6.5094      1.00000
     10      -5.9504      1.00000
     11      -5.9504      1.00000
     12      -5.9504      1.00000
     13      -5.8669      1.00000
     14      -5.8668      1.00000
     15      -5.8668      1.00000
     16      -4.2754      1.00000
     17      -4.2754      1.00000
     18      -4.2753      1.00000
     19      -4.0814      1.00000
     20      -4.0814      1.00000
     21      -4.0814      1.00000
     22      -3.9302      1.00000
     23      -3.8712      1.00000
     24      -3.8712      1.00000
     25      -3.4783      1.00000
     26      -3.4783      1.00000
     27      -3.3189      1.00000
     28      -3.1780      1.00000
     29      -3.1780      1.00000
     30      -3.0483      1.00000
     31      -3.0482      1.00000
     32      -3.0482      1.00000
     33      -2.4285      1.00000
     34      -2.4284      1.00000
     35      -2.4282      1.00000
     36      -1.6123      1.00000
     37      -1.6123      1.00000
     38      -1.5475      1.00000
     39      -1.5475      1.00000
     40      -1.5474      1.00000
     41      -1.4585      1.00000
     42      -1.4584      1.00000
     43      -1.4583      1.00000
     44      -0.9239      1.00000
     45      -0.7781      1.00000
     46      -0.7781      1.00000
     47      -0.4527      1.00000
     48      -0.4526      1.00000
     49      -0.4525      1.00000
     50      -0.3405      0.99994
     51      -0.3404      0.99994
     52      -0.3403      0.99994
     53      -0.2545      0.92433
     54      -0.2545      0.92433
     55      -0.1705      0.17275
     56      -0.1704      0.17205
     57      -0.1703      0.17183
     58       0.2084      0.00000
     59       0.2085      0.00000
     60       0.2086      0.00000
     61       0.3892      0.00000
     62       0.3894      0.00000
     63       0.3894      0.00000
     64       0.5522      0.00000
     65       0.9193      0.00000
     66       0.9193      0.00000
     67       0.9193      0.00000
     68       2.5297      0.00000
     69       2.5297      0.00000
     70       2.5297      0.00000
     71       2.5886      0.00000
     72       2.5886      0.00000
     73       2.5887      0.00000
     74       5.2190      0.00000
     75       5.6748      0.00000
     76       5.7705      0.00000
     77       5.7706      0.00000
     78       5.7706      0.00000
     79       5.9921      0.00000
     80       5.9922      0.00000
     81       5.9922      0.00000
     82       6.3014      0.00000
     83       6.7173      0.00000
     84       6.7173      0.00000
     85       6.7173      0.00000
     86       7.9913      0.00000
     87       8.3694      0.00000
     88       9.3339      0.00000
     89       9.3339      0.00000
     90       9.3339      0.00000
     91      10.5924      0.00000
     92      10.5925      0.00000
     93      10.5925      0.00000
     94      10.7251      0.00000
     95      11.0027      0.00000
     96      11.0028      0.00000
     97      11.0028      0.00000
     98      11.1170      0.00000
     99      11.1170      0.00000
    100      11.1170      0.00000
    101      11.4653      0.00000
    102      12.0379      0.00000
    103      12.0379      0.00000
    104      12.0379      0.00000
    105      12.3563      0.00000
    106      12.3563      0.00000
    107      12.3563      0.00000
    108      12.6892      0.00000
    109      12.6892      0.00000
    110      12.6892      0.00000
    111      12.6961      0.00000
    112      12.6961      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5397      1.00000
      2      -7.5397      1.00000
      3      -6.1962      1.00000
      4      -6.1962      1.00000
      5      -5.8076      1.00000
      6      -5.8076      1.00000
      7      -5.7027      1.00000
      8      -5.7026      1.00000
      9      -5.4981      1.00000
     10      -5.4980      1.00000
     11      -5.2538      1.00000
     12      -5.2538      1.00000
     13      -4.8896      1.00000
     14      -4.8895      1.00000
     15      -4.7386      1.00000
     16      -4.7385      1.00000
     17      -4.4012      1.00000
     18      -4.4012      1.00000
     19      -4.2814      1.00000
     20      -4.2814      1.00000
     21      -4.2113      1.00000
     22      -4.2112      1.00000
     23      -3.8389      1.00000
     24      -3.8389      1.00000
     25      -3.4854      1.00000
     26      -3.4853      1.00000
     27      -3.4590      1.00000
     28      -3.4589      1.00000
     29      -3.2408      1.00000
     30      -3.2407      1.00000
     31      -3.0919      1.00000
     32      -3.0918      1.00000
     33      -3.0902      1.00000
     34      -3.0901      1.00000
     35      -3.0182      1.00000
     36      -3.0182      1.00000
     37      -2.7935      1.00000
     38      -2.7935      1.00000
     39      -2.7598      1.00000
     40      -2.7598      1.00000
     41      -2.3688      1.00000
     42      -2.3686      1.00000
     43      -2.0731      1.00000
     44      -2.0730      1.00000
     45      -1.9326      1.00000
     46      -1.9325      1.00000
     47      -1.7641      1.00000
     48      -1.7639      1.00000
     49      -1.7415      1.00000
     50      -1.7414      1.00000
     51      -1.5274      1.00000
     52      -1.5273      1.00000
     53      -1.1035      1.00000
     54      -1.1035      1.00000
     55      -0.9620      1.00000
     56      -0.9618      1.00000
     57      -0.8664      1.00000
     58      -0.8664      1.00000
     59      -0.3812      1.00000
     60      -0.3810      1.00000
     61      -0.2585      0.93906
     62      -0.2584      0.93876
     63      -0.0346      0.00000
     64      -0.0344      0.00000
     65       1.4050      0.00000
     66       1.4050      0.00000
     67       1.9338      0.00000
     68       1.9339      0.00000
     69       2.7975      0.00000
     70       2.7976      0.00000
     71       4.4298      0.00000
     72       4.4298      0.00000
     73       4.6467      0.00000
     74       4.6467      0.00000
     75       6.6015      0.00000
     76       6.6016      0.00000
     77       7.2777      0.00000
     78       7.2777      0.00000
     79       7.4143      0.00000
     80       7.4143      0.00000
     81       7.6997      0.00000
     82       7.6997      0.00000
     83       7.8893      0.00000
     84       7.8893      0.00000
     85       8.0296      0.00000
     86       8.0296      0.00000
     87       9.3473      0.00000
     88       9.3473      0.00000
     89       9.5281      0.00000
     90       9.5281      0.00000
     91       9.6535      0.00000
     92       9.6535      0.00000
     93       9.6878      0.00000
     94       9.6878      0.00000
     95      10.4808      0.00000
     96      10.4808      0.00000
     97      10.8138      0.00000
     98      10.8138      0.00000
     99      11.4601      0.00000
    100      11.4601      0.00000
    101      11.9800      0.00000
    102      11.9800      0.00000
    103      12.5189      0.00000
    104      12.5189      0.00000
    105      12.5555      0.00000
    106      12.5556      0.00000
    107      12.6902      0.00000
    108      12.6902      0.00000
    109      12.8200      0.00000
    110      12.8200      0.00000
    111      13.0644      0.00000
    112      13.0644      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5398      1.00000
      2      -7.5397      1.00000
      3      -6.1962      1.00000
      4      -6.1961      1.00000
      5      -5.8076      1.00000
      6      -5.8076      1.00000
      7      -5.7027      1.00000
      8      -5.7027      1.00000
      9      -5.4981      1.00000
     10      -5.4981      1.00000
     11      -5.2538      1.00000
     12      -5.2538      1.00000
     13      -4.8896      1.00000
     14      -4.8896      1.00000
     15      -4.7385      1.00000
     16      -4.7385      1.00000
     17      -4.4012      1.00000
     18      -4.4012      1.00000
     19      -4.2814      1.00000
     20      -4.2814      1.00000
     21      -4.2113      1.00000
     22      -4.2113      1.00000
     23      -3.8389      1.00000
     24      -3.8389      1.00000
     25      -3.4853      1.00000
     26      -3.4853      1.00000
     27      -3.4590      1.00000
     28      -3.4590      1.00000
     29      -3.2408      1.00000
     30      -3.2407      1.00000
     31      -3.0919      1.00000
     32      -3.0918      1.00000
     33      -3.0902      1.00000
     34      -3.0901      1.00000
     35      -3.0182      1.00000
     36      -3.0182      1.00000
     37      -2.7935      1.00000
     38      -2.7934      1.00000
     39      -2.7598      1.00000
     40      -2.7598      1.00000
     41      -2.3687      1.00000
     42      -2.3687      1.00000
     43      -2.0731      1.00000
     44      -2.0730      1.00000
     45      -1.9326      1.00000
     46      -1.9325      1.00000
     47      -1.7640      1.00000
     48      -1.7639      1.00000
     49      -1.7415      1.00000
     50      -1.7414      1.00000
     51      -1.5274      1.00000
     52      -1.5273      1.00000
     53      -1.1035      1.00000
     54      -1.1035      1.00000
     55      -0.9620      1.00000
     56      -0.9619      1.00000
     57      -0.8664      1.00000
     58      -0.8663      1.00000
     59      -0.3811      1.00000
     60      -0.3811      1.00000
     61      -0.2585      0.93901
     62      -0.2584      0.93881
     63      -0.0346      0.00000
     64      -0.0345      0.00000
     65       1.4050      0.00000
     66       1.4050      0.00000
     67       1.9338      0.00000
     68       1.9338      0.00000
     69       2.7975      0.00000
     70       2.7976      0.00000
     71       4.4298      0.00000
     72       4.4298      0.00000
     73       4.6467      0.00000
     74       4.6467      0.00000
     75       6.6015      0.00000
     76       6.6016      0.00000
     77       7.2777      0.00000
     78       7.2777      0.00000
     79       7.4143      0.00000
     80       7.4143      0.00000
     81       7.6997      0.00000
     82       7.6997      0.00000
     83       7.8893      0.00000
     84       7.8893      0.00000
     85       8.0296      0.00000
     86       8.0296      0.00000
     87       9.3473      0.00000
     88       9.3473      0.00000
     89       9.5281      0.00000
     90       9.5281      0.00000
     91       9.6535      0.00000
     92       9.6535      0.00000
     93       9.6878      0.00000
     94       9.6878      0.00000
     95      10.4808      0.00000
     96      10.4808      0.00000
     97      10.8138      0.00000
     98      10.8138      0.00000
     99      11.4601      0.00000
    100      11.4601      0.00000
    101      11.9800      0.00000
    102      11.9800      0.00000
    103      12.5189      0.00000
    104      12.5189      0.00000
    105      12.5555      0.00000
    106      12.5556      0.00000
    107      12.6902      0.00000
    108      12.6902      0.00000
    109      12.8200      0.00000
    110      12.8200      0.00000
    111      13.0644      0.00000
    112      13.0644      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5398      1.00000
      2      -7.5397      1.00000
      3      -6.1962      1.00000
      4      -6.1961      1.00000
      5      -5.8076      1.00000
      6      -5.8076      1.00000
      7      -5.7027      1.00000
      8      -5.7026      1.00000
      9      -5.4981      1.00000
     10      -5.4980      1.00000
     11      -5.2538      1.00000
     12      -5.2538      1.00000
     13      -4.8896      1.00000
     14      -4.8895      1.00000
     15      -4.7386      1.00000
     16      -4.7385      1.00000
     17      -4.4012      1.00000
     18      -4.4012      1.00000
     19      -4.2814      1.00000
     20      -4.2814      1.00000
     21      -4.2114      1.00000
     22      -4.2112      1.00000
     23      -3.8389      1.00000
     24      -3.8389      1.00000
     25      -3.4854      1.00000
     26      -3.4853      1.00000
     27      -3.4591      1.00000
     28      -3.4589      1.00000
     29      -3.2408      1.00000
     30      -3.2407      1.00000
     31      -3.0919      1.00000
     32      -3.0918      1.00000
     33      -3.0902      1.00000
     34      -3.0901      1.00000
     35      -3.0182      1.00000
     36      -3.0182      1.00000
     37      -2.7935      1.00000
     38      -2.7935      1.00000
     39      -2.7599      1.00000
     40      -2.7598      1.00000
     41      -2.3687      1.00000
     42      -2.3687      1.00000
     43      -2.0731      1.00000
     44      -2.0730      1.00000
     45      -1.9327      1.00000
     46      -1.9324      1.00000
     47      -1.7641      1.00000
     48      -1.7639      1.00000
     49      -1.7416      1.00000
     50      -1.7414      1.00000
     51      -1.5274      1.00000
     52      -1.5273      1.00000
     53      -1.1035      1.00000
     54      -1.1035      1.00000
     55      -0.9620      1.00000
     56      -0.9618      1.00000
     57      -0.8664      1.00000
     58      -0.8663      1.00000
     59      -0.3812      1.00000
     60      -0.3810      1.00000
     61      -0.2586      0.93923
     62      -0.2584      0.93859
     63      -0.0346      0.00000
     64      -0.0344      0.00000
     65       1.4050      0.00000
     66       1.4050      0.00000
     67       1.9337      0.00000
     68       1.9339      0.00000
     69       2.7975      0.00000
     70       2.7976      0.00000
     71       4.4298      0.00000
     72       4.4298      0.00000
     73       4.6467      0.00000
     74       4.6467      0.00000
     75       6.6015      0.00000
     76       6.6016      0.00000
     77       7.2777      0.00000
     78       7.2777      0.00000
     79       7.4143      0.00000
     80       7.4143      0.00000
     81       7.6997      0.00000
     82       7.6997      0.00000
     83       7.8893      0.00000
     84       7.8893      0.00000
     85       8.0296      0.00000
     86       8.0296      0.00000
     87       9.3473      0.00000
     88       9.3473      0.00000
     89       9.5281      0.00000
     90       9.5281      0.00000
     91       9.6535      0.00000
     92       9.6535      0.00000
     93       9.6878      0.00000
     94       9.6878      0.00000
     95      10.4808      0.00000
     96      10.4808      0.00000
     97      10.8137      0.00000
     98      10.8138      0.00000
     99      11.4601      0.00000
    100      11.4601      0.00000
    101      11.9800      0.00000
    102      11.9800      0.00000
    103      12.5189      0.00000
    104      12.5189      0.00000
    105      12.5555      0.00000
    106      12.5556      0.00000
    107      12.6902      0.00000
    108      12.6902      0.00000
    109      12.8200      0.00000
    110      12.8200      0.00000
    111      13.0644      0.00000
    112      13.0644      0.00000
 Fermi energy:        -0.2038173685

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3641      1.00000
      2      -7.6647      1.00000
      3      -7.2037      1.00000
      4      -6.8110      1.00000
      5      -6.8109      1.00000
      6      -6.8109      1.00000
      7      -6.5095      1.00000
      8      -6.5095      1.00000
      9      -6.5094      1.00000
     10      -5.9504      1.00000
     11      -5.9504      1.00000
     12      -5.9504      1.00000
     13      -5.8669      1.00000
     14      -5.8668      1.00000
     15      -5.8668      1.00000
     16      -4.2754      1.00000
     17      -4.2753      1.00000
     18      -4.2753      1.00000
     19      -4.0814      1.00000
     20      -4.0814      1.00000
     21      -4.0814      1.00000
     22      -3.9302      1.00000
     23      -3.8713      1.00000
     24      -3.8713      1.00000
     25      -3.4783      1.00000
     26      -3.4783      1.00000
     27      -3.3189      1.00000
     28      -3.1780      1.00000
     29      -3.1780      1.00000
     30      -3.0483      1.00000
     31      -3.0482      1.00000
     32      -3.0482      1.00000
     33      -2.4285      1.00000
     34      -2.4283      1.00000
     35      -2.4282      1.00000
     36      -1.6123      1.00000
     37      -1.6123      1.00000
     38      -1.5475      1.00000
     39      -1.5475      1.00000
     40      -1.5475      1.00000
     41      -1.4585      1.00000
     42      -1.4584      1.00000
     43      -1.4583      1.00000
     44      -0.9238      1.00000
     45      -0.7781      1.00000
     46      -0.7781      1.00000
     47      -0.4527      1.00000
     48      -0.4526      1.00000
     49      -0.4526      1.00000
     50      -0.3406      0.99995
     51      -0.3404      0.99994
     52      -0.3403      0.99994
     53      -0.2546      0.92443
     54      -0.2546      0.92442
     55      -0.1706      0.17346
     56      -0.1705      0.17275
     57      -0.1704      0.17253
     58       0.2084      0.00000
     59       0.2085      0.00000
     60       0.2086      0.00000
     61       0.3892      0.00000
     62       0.3894      0.00000
     63       0.3894      0.00000
     64       0.5523      0.00000
     65       0.9193      0.00000
     66       0.9194      0.00000
     67       0.9194      0.00000
     68       2.5297      0.00000
     69       2.5297      0.00000
     70       2.5297      0.00000
     71       2.5886      0.00000
     72       2.5886      0.00000
     73       2.5887      0.00000
     74       5.2100      0.00000
     75       5.6713      0.00000
     76       5.7705      0.00000
     77       5.7706      0.00000
     78       5.7706      0.00000
     79       5.9921      0.00000
     80       5.9922      0.00000
     81       5.9922      0.00000
     82       6.2776      0.00000
     83       6.7173      0.00000
     84       6.7173      0.00000
     85       6.7173      0.00000
     86       7.9834      0.00000
     87       8.3575      0.00000
     88       9.3339      0.00000
     89       9.3339      0.00000
     90       9.3339      0.00000
     91      10.5922      0.00000
     92      10.5923      0.00000
     93      10.5923      0.00000
     94      10.7113      0.00000
     95      11.0017      0.00000
     96      11.0017      0.00000
     97      11.0017      0.00000
     98      11.1153      0.00000
     99      11.1153      0.00000
    100      11.1153      0.00000
    101      11.4594      0.00000
    102      12.0239      0.00000
    103      12.0239      0.00000
    104      12.0239      0.00000
    105      12.3367      0.00000
    106      12.3367      0.00000
    107      12.3368      0.00000
    108      12.6828      0.00000
    109      12.6828      0.00000
    110      12.6892      0.00000
    111      12.6892      0.00000
    112      12.6892      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5397      1.00000
      2      -7.5397      1.00000
      3      -6.1962      1.00000
      4      -6.1961      1.00000
      5      -5.8076      1.00000
      6      -5.8076      1.00000
      7      -5.7027      1.00000
      8      -5.7026      1.00000
      9      -5.4981      1.00000
     10      -5.4980      1.00000
     11      -5.2539      1.00000
     12      -5.2538      1.00000
     13      -4.8896      1.00000
     14      -4.8895      1.00000
     15      -4.7386      1.00000
     16      -4.7385      1.00000
     17      -4.4013      1.00000
     18      -4.4012      1.00000
     19      -4.2814      1.00000
     20      -4.2814      1.00000
     21      -4.2113      1.00000
     22      -4.2112      1.00000
     23      -3.8389      1.00000
     24      -3.8389      1.00000
     25      -3.4854      1.00000
     26      -3.4853      1.00000
     27      -3.4590      1.00000
     28      -3.4589      1.00000
     29      -3.2408      1.00000
     30      -3.2407      1.00000
     31      -3.0919      1.00000
     32      -3.0918      1.00000
     33      -3.0902      1.00000
     34      -3.0901      1.00000
     35      -3.0182      1.00000
     36      -3.0182      1.00000
     37      -2.7935      1.00000
     38      -2.7935      1.00000
     39      -2.7598      1.00000
     40      -2.7598      1.00000
     41      -2.3688      1.00000
     42      -2.3687      1.00000
     43      -2.0731      1.00000
     44      -2.0730      1.00000
     45      -1.9327      1.00000
     46      -1.9325      1.00000
     47      -1.7641      1.00000
     48      -1.7639      1.00000
     49      -1.7415      1.00000
     50      -1.7414      1.00000
     51      -1.5274      1.00000
     52      -1.5273      1.00000
     53      -1.1036      1.00000
     54      -1.1035      1.00000
     55      -0.9620      1.00000
     56      -0.9619      1.00000
     57      -0.8664      1.00000
     58      -0.8664      1.00000
     59      -0.3812      1.00000
     60      -0.3810      1.00000
     61      -0.2585      0.93915
     62      -0.2584      0.93885
     63      -0.0346      0.00000
     64      -0.0345      0.00000
     65       1.4050      0.00000
     66       1.4050      0.00000
     67       1.9337      0.00000
     68       1.9339      0.00000
     69       2.7975      0.00000
     70       2.7976      0.00000
     71       4.4298      0.00000
     72       4.4298      0.00000
     73       4.6467      0.00000
     74       4.6467      0.00000
     75       6.5971      0.00000
     76       6.5971      0.00000
     77       7.2777      0.00000
     78       7.2777      0.00000
     79       7.4094      0.00000
     80       7.4094      0.00000
     81       7.6756      0.00000
     82       7.6756      0.00000
     83       7.8893      0.00000
     84       7.8893      0.00000
     85       8.0296      0.00000
     86       8.0296      0.00000
     87       9.3471      0.00000
     88       9.3472      0.00000
     89       9.5161      0.00000
     90       9.5161      0.00000
     91       9.6514      0.00000
     92       9.6514      0.00000
     93       9.6787      0.00000
     94       9.6787      0.00000
     95      10.4785      0.00000
     96      10.4785      0.00000
     97      10.7888      0.00000
     98      10.7888      0.00000
     99      11.4572      0.00000
    100      11.4572      0.00000
    101      11.9724      0.00000
    102      11.9724      0.00000
    103      12.5118      0.00000
    104      12.5118      0.00000
    105      12.5477      0.00000
    106      12.5477      0.00000
    107      12.6830      0.00000
    108      12.6830      0.00000
    109      12.8157      0.00000
    110      12.8157      0.00000
    111      13.0594      0.00000
    112      13.0594      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5397      1.00000
      2      -7.5397      1.00000
      3      -6.1962      1.00000
      4      -6.1961      1.00000
      5      -5.8076      1.00000
      6      -5.8076      1.00000
      7      -5.7026      1.00000
      8      -5.7026      1.00000
      9      -5.4981      1.00000
     10      -5.4981      1.00000
     11      -5.2539      1.00000
     12      -5.2538      1.00000
     13      -4.8896      1.00000
     14      -4.8896      1.00000
     15      -4.7385      1.00000
     16      -4.7385      1.00000
     17      -4.4013      1.00000
     18      -4.4012      1.00000
     19      -4.2814      1.00000
     20      -4.2814      1.00000
     21      -4.2113      1.00000
     22      -4.2113      1.00000
     23      -3.8389      1.00000
     24      -3.8389      1.00000
     25      -3.4853      1.00000
     26      -3.4853      1.00000
     27      -3.4590      1.00000
     28      -3.4590      1.00000
     29      -3.2408      1.00000
     30      -3.2408      1.00000
     31      -3.0919      1.00000
     32      -3.0918      1.00000
     33      -3.0902      1.00000
     34      -3.0901      1.00000
     35      -3.0182      1.00000
     36      -3.0182      1.00000
     37      -2.7936      1.00000
     38      -2.7934      1.00000
     39      -2.7599      1.00000
     40      -2.7598      1.00000
     41      -2.3688      1.00000
     42      -2.3687      1.00000
     43      -2.0731      1.00000
     44      -2.0730      1.00000
     45      -1.9326      1.00000
     46      -1.9326      1.00000
     47      -1.7640      1.00000
     48      -1.7639      1.00000
     49      -1.7415      1.00000
     50      -1.7414      1.00000
     51      -1.5274      1.00000
     52      -1.5273      1.00000
     53      -1.1035      1.00000
     54      -1.1035      1.00000
     55      -0.9620      1.00000
     56      -0.9619      1.00000
     57      -0.8664      1.00000
     58      -0.8663      1.00000
     59      -0.3811      1.00000
     60      -0.3811      1.00000
     61      -0.2585      0.93910
     62      -0.2585      0.93890
     63      -0.0346      0.00000
     64      -0.0345      0.00000
     65       1.4050      0.00000
     66       1.4050      0.00000
     67       1.9338      0.00000
     68       1.9338      0.00000
     69       2.7976      0.00000
     70       2.7976      0.00000
     71       4.4298      0.00000
     72       4.4298      0.00000
     73       4.6467      0.00000
     74       4.6467      0.00000
     75       6.5971      0.00000
     76       6.5971      0.00000
     77       7.2777      0.00000
     78       7.2777      0.00000
     79       7.4094      0.00000
     80       7.4094      0.00000
     81       7.6756      0.00000
     82       7.6757      0.00000
     83       7.8893      0.00000
     84       7.8893      0.00000
     85       8.0296      0.00000
     86       8.0296      0.00000
     87       9.3471      0.00000
     88       9.3472      0.00000
     89       9.5161      0.00000
     90       9.5161      0.00000
     91       9.6514      0.00000
     92       9.6514      0.00000
     93       9.6787      0.00000
     94       9.6787      0.00000
     95      10.4785      0.00000
     96      10.4785      0.00000
     97      10.7888      0.00000
     98      10.7888      0.00000
     99      11.4572      0.00000
    100      11.4572      0.00000
    101      11.9724      0.00000
    102      11.9724      0.00000
    103      12.5118      0.00000
    104      12.5118      0.00000
    105      12.5477      0.00000
    106      12.5477      0.00000
    107      12.6830      0.00000
    108      12.6830      0.00000
    109      12.8157      0.00000
    110      12.8157      0.00000
    111      13.0594      0.00000
    112      13.0594      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5397      1.00000
      2      -7.5397      1.00000
      3      -6.1962      1.00000
      4      -6.1961      1.00000
      5      -5.8076      1.00000
      6      -5.8076      1.00000
      7      -5.7027      1.00000
      8      -5.7026      1.00000
      9      -5.4981      1.00000
     10      -5.4980      1.00000
     11      -5.2539      1.00000
     12      -5.2538      1.00000
     13      -4.8897      1.00000
     14      -4.8895      1.00000
     15      -4.7386      1.00000
     16      -4.7385      1.00000
     17      -4.4013      1.00000
     18      -4.4012      1.00000
     19      -4.2814      1.00000
     20      -4.2814      1.00000
     21      -4.2114      1.00000
     22      -4.2112      1.00000
     23      -3.8389      1.00000
     24      -3.8389      1.00000
     25      -3.4854      1.00000
     26      -3.4853      1.00000
     27      -3.4590      1.00000
     28      -3.4589      1.00000
     29      -3.2408      1.00000
     30      -3.2407      1.00000
     31      -3.0919      1.00000
     32      -3.0918      1.00000
     33      -3.0902      1.00000
     34      -3.0901      1.00000
     35      -3.0182      1.00000
     36      -3.0182      1.00000
     37      -2.7935      1.00000
     38      -2.7935      1.00000
     39      -2.7599      1.00000
     40      -2.7598      1.00000
     41      -2.3688      1.00000
     42      -2.3687      1.00000
     43      -2.0731      1.00000
     44      -2.0730      1.00000
     45      -1.9327      1.00000
     46      -1.9325      1.00000
     47      -1.7641      1.00000
     48      -1.7639      1.00000
     49      -1.7416      1.00000
     50      -1.7414      1.00000
     51      -1.5274      1.00000
     52      -1.5273      1.00000
     53      -1.1036      1.00000
     54      -1.1035      1.00000
     55      -0.9621      1.00000
     56      -0.9618      1.00000
     57      -0.8664      1.00000
     58      -0.8663      1.00000
     59      -0.3812      1.00000
     60      -0.3810      1.00000
     61      -0.2586      0.93932
     62      -0.2584      0.93868
     63      -0.0346      0.00000
     64      -0.0345      0.00000
     65       1.4050      0.00000
     66       1.4050      0.00000
     67       1.9337      0.00000
     68       1.9339      0.00000
     69       2.7975      0.00000
     70       2.7976      0.00000
     71       4.4298      0.00000
     72       4.4298      0.00000
     73       4.6467      0.00000
     74       4.6468      0.00000
     75       6.5971      0.00000
     76       6.5971      0.00000
     77       7.2777      0.00000
     78       7.2777      0.00000
     79       7.4094      0.00000
     80       7.4094      0.00000
     81       7.6756      0.00000
     82       7.6757      0.00000
     83       7.8893      0.00000
     84       7.8893      0.00000
     85       8.0296      0.00000
     86       8.0296      0.00000
     87       9.3471      0.00000
     88       9.3472      0.00000
     89       9.5161      0.00000
     90       9.5161      0.00000
     91       9.6514      0.00000
     92       9.6514      0.00000
     93       9.6787      0.00000
     94       9.6787      0.00000
     95      10.4785      0.00000
     96      10.4785      0.00000
     97      10.7888      0.00000
     98      10.7888      0.00000
     99      11.4572      0.00000
    100      11.4572      0.00000
    101      11.9724      0.00000
    102      11.9724      0.00000
    103      12.5118      0.00000
    104      12.5118      0.00000
    105      12.5477      0.00000
    106      12.5477      0.00000
    107      12.6830      0.00000
    108      12.6830      0.00000
    109      12.8157      0.00000
    110      12.8157      0.00000
    111      13.0594      0.00000
    112      13.0594      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
 -6.760   0.000  -0.000  -0.010   0.000  -6.855   0.000  -0.000
  0.000  -6.581  -0.000   0.000  -0.010   0.000  -6.681  -0.000
 -0.000  -0.000  -6.556  -0.000  -0.000  -0.000  -0.000  -6.657
 -0.010   0.000  -0.000  -6.581   0.000  -0.010   0.000  -0.000
  0.000  -0.010  -0.000   0.000  -6.760   0.000  -0.010  -0.000
 -6.855   0.000  -0.000  -0.010   0.000  -6.934   0.000  -0.000
  0.000  -6.681  -0.000   0.000  -0.010   0.000  -6.765  -0.000
 -0.000  -0.000  -6.657  -0.000  -0.000  -0.000  -0.000  -6.741
 -0.010   0.000  -0.000  -6.681   0.000  -0.010   0.000  -0.000
  0.000  -0.010  -0.000   0.000  -6.855   0.000  -0.010  -0.000
 -0.000   0.000  -0.062  -0.000  -0.000  -0.000   0.000  -0.061
 -0.000   0.000  -0.091  -0.000  -0.000  -0.000   0.000  -0.090
  0.000   0.004  -0.000  -0.000   0.001   0.000   0.004  -0.000
 -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000   0.002
  0.001  -0.000  -0.000   0.004   0.000   0.001  -0.000  -0.000
  0.000   0.007  -0.000  -0.000   0.001   0.000   0.008  -0.000
 -0.000   0.000   0.004   0.000  -0.000  -0.000   0.000   0.004
  0.001  -0.000  -0.000   0.007   0.000   0.001  -0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
 -6.760   0.000  -0.000  -0.010   0.000  -6.855   0.000  -0.000
  0.000  -6.581  -0.000   0.000  -0.010   0.000  -6.681  -0.000
 -0.000  -0.000  -6.556  -0.000  -0.000  -0.000  -0.000  -6.657
 -0.010   0.000  -0.000  -6.581   0.000  -0.010   0.000  -0.000
  0.000  -0.010  -0.000   0.000  -6.760   0.000  -0.010  -0.000
 -6.855   0.000  -0.000  -0.010   0.000  -6.934   0.000  -0.000
  0.000  -6.681  -0.000   0.000  -0.010   0.000  -6.765  -0.000
 -0.000  -0.000  -6.657  -0.000  -0.000  -0.000  -0.000  -6.741
 -0.010   0.000  -0.000  -6.681   0.000  -0.010   0.000  -0.000
  0.000  -0.010  -0.000   0.000  -6.855   0.000  -0.010  -0.000
 -0.000   0.000  -0.062  -0.000  -0.000  -0.000   0.000  -0.061
 -0.000   0.000  -0.091  -0.000  -0.000  -0.000   0.000  -0.090
  0.000   0.004  -0.000  -0.000   0.001   0.000   0.004  -0.000
 -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000   0.002
  0.001  -0.000  -0.000   0.004   0.000   0.001  -0.000  -0.000
  0.000   0.007  -0.000  -0.000   0.001   0.000   0.008  -0.000
 -0.000   0.000   0.004   0.000  -0.000  -0.000   0.000   0.004
  0.001  -0.000  -0.000   0.007   0.000   0.001  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:            1
  2.517   0.000  -0.000  -0.235  -0.000  -1.691  -0.000   0.000   0.040   0.000  -0.000   0.000  -0.000   0.000  -0.059  -0.000
  0.000   4.534  -0.000   0.000  -0.235  -0.000  -2.633   0.000  -0.000   0.055  -0.000   0.000  -0.273   0.000  -0.000   0.022
 -0.000  -0.000   4.644  -0.000  -0.000   0.000   0.000  -3.043   0.000   0.000   1.082  -0.182  -0.000  -0.386  -0.000   0.000
 -0.235   0.000  -0.000   4.534   0.000   0.055  -0.000   0.000  -2.633  -0.000  -0.000   0.000  -0.000   0.000  -0.273   0.000
 -0.000  -0.235  -0.000   0.000   2.518   0.000   0.040   0.000  -0.000  -1.691  -0.000   0.000  -0.059   0.000  -0.000   0.003
 -1.691  -0.000   0.000   0.055   0.000   2.455   0.000  -0.000   0.086  -0.000   0.000  -0.000   0.000  -0.000   0.057   0.000
 -0.000  -2.633   0.000  -0.000   0.040   0.000   2.606  -0.000   0.000   0.086   0.000  -0.000   0.262   0.000   0.000  -0.019
  0.000   0.000  -3.043   0.000   0.000  -0.000  -0.000   3.244  -0.000  -0.000  -0.852   0.082   0.000   0.421  -0.000  -0.000
  0.040  -0.000   0.000  -2.633  -0.000   0.086   0.000  -0.000   2.606   0.000   0.000  -0.000  -0.000  -0.000   0.262  -0.000
  0.000   0.055   0.000  -0.000  -1.691  -0.000   0.086  -0.000   0.000   2.455   0.000  -0.000   0.057  -0.000   0.000  -0.003
 -0.000  -0.000   1.082  -0.000  -0.000   0.000   0.000  -0.852   0.000   0.000   2.429  -0.506   0.000   0.190  -0.000  -0.000
  0.000   0.000  -0.182   0.000   0.000  -0.000  -0.000   0.082  -0.000  -0.000  -0.506   0.129  -0.000  -0.075   0.000   0.000
 -0.000  -0.273  -0.000  -0.000  -0.059   0.000   0.262   0.000  -0.000   0.057   0.000  -0.000   0.252   0.000   0.000  -0.014
  0.000   0.000  -0.386   0.000   0.000  -0.000   0.000   0.421  -0.000  -0.000   0.190  -0.075   0.000   0.159  -0.000  -0.000
 -0.059  -0.000  -0.000  -0.273  -0.000   0.057   0.000  -0.000   0.262   0.000  -0.000   0.000   0.000  -0.000   0.252  -0.000
 -0.000   0.022   0.000   0.000   0.003   0.000  -0.019  -0.000  -0.000  -0.003  -0.000   0.000  -0.014  -0.000  -0.000   0.001
 -0.000   0.000   0.018  -0.000   0.000   0.000  -0.000  -0.023   0.000  -0.000  -0.016   0.005  -0.000  -0.009   0.000   0.000
  0.003   0.000  -0.000   0.022  -0.000  -0.003  -0.000   0.000  -0.019   0.000   0.000  -0.000  -0.000   0.000  -0.014   0.000
 total augmentation occupancy for first ion, spin component:            2
 -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   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
  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  -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
 -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  -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
 -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  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000


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


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.197        -0.163
    CHARGE:  cpu time      0.3562: real time      0.3562
    FORLOC:  cpu time      0.0069: real time      0.0069
    FORNL :  cpu time      2.7025: real time      2.7029
    STRESS:  cpu time      4.2173: real time      4.2179
    FORCOR:  cpu time      0.0586: real time      0.0586
    FORHAR:  cpu time      0.0074: real time      0.0074
    MIXING:  cpu time      0.1178: real time      0.1178
    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   250.55685   250.55685   250.55685
  Ewald   35035.10580 35035.10581-41698.56510    -0.00000    -0.00001    -0.00000
  Hartree 36855.15320 36855.15319-36324.04776     0.00000    -0.00000     0.00000
  E(xc)    -529.46371  -529.46371  -536.44132     0.00000    -0.00000    -0.00000
  Local  -73996.89838-73996.89827 75781.55143    -0.00007     0.00000    -0.00001
  n-local    43.65116    43.65115    42.54990     0.00001     0.00000     0.00000
  augment   614.88564   614.88558   664.53995     0.00005     0.00000     0.00000
  Kinetic  1705.60190  1705.60194  1830.26622    -0.00001    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.40754   -21.40746    10.41016    -0.00002    -0.00000     0.00000
  in kB     -62.78144   -62.78121    30.52965    -0.00005    -0.00001     0.00001
  external pressure =      -31.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.312E-04 -.614E-03 0.179E+04   -.375E-06 0.260E-07 -.179E+04   0.187E-04 0.276E-04 -.123E+01   -.462E-04 0.593E-03 0.637E-02
   -.294E-04 0.763E-03 0.179E+04   0.375E-06 0.747E-06 -.179E+04   -.193E-04 0.628E-04 -.123E+01   0.452E-04 -.804E-03 0.786E-02
   0.119E-02 -.940E-04 0.179E+04   0.624E-06 -.168E-06 -.179E+04   0.323E-04 -.546E-04 -.123E+01   -.121E-02 0.131E-03 0.770E-02
   -.119E-02 -.577E-04 0.179E+04   -.624E-06 -.596E-06 -.179E+04   -.321E-04 -.322E-04 -.123E+01   0.121E-02 0.789E-04 0.839E-02
   0.146E-02 0.280E-02 -.168E+02   -.783E-05 -.115E-04 0.169E+02   -.196E-04 0.126E-04 0.104E+01   -.146E-02 -.282E-02 0.333E-02
   -.146E-02 0.698E-03 -.168E+02   0.788E-05 -.609E-05 0.169E+02   0.199E-04 0.723E-05 0.104E+01   0.146E-02 -.700E-03 0.147E-02
   -.181E-02 -.259E-02 -.168E+02   0.397E-05 0.148E-04 0.169E+02   -.581E-05 -.166E-05 0.104E+01   0.183E-02 0.261E-02 0.330E-02
   0.182E-02 -.906E-03 -.168E+02   -.400E-05 0.578E-05 0.169E+02   0.558E-05 -.228E-04 0.104E+01   -.183E-02 0.913E-03 0.466E-02
   0.103E-02 -.599E-04 -.177E+04   0.210E-04 0.975E-04 0.177E+04   0.527E-04 0.322E-04 0.622E+00   -.108E-02 -.528E-04 0.654E-02
   -.104E-02 -.757E-04 -.177E+04   -.208E-04 0.772E-04 0.177E+04   -.479E-04 0.507E-04 0.622E+00   0.108E-02 -.217E-04 0.646E-02
   -.149E-04 -.528E-03 -.177E+04   -.147E-04 -.101E-03 0.177E+04   0.152E-04 -.737E-04 0.622E+00   0.255E-04 0.661E-03 0.588E-02
   0.137E-04 0.657E-03 -.177E+04   0.145E-04 -.770E-04 0.177E+04   -.131E-04 -.928E-05 0.622E+00   -.251E-04 -.579E-03 0.781E-02
 -----------------------------------------------------------------------------------------------
   0.284E-06 -.143E-04 -.177E+01   -.122E-13 -.685E-15 0.455E-12   0.657E-05 -.116E-05 0.170E+01   0.260E-05 0.764E-05 0.698E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000003      0.000007     -1.129610
      4.15779      0.80017      8.00000        -0.000004      0.000024     -1.129835
      2.77186      3.20067      8.00000         0.000016     -0.000017     -1.130149
      5.54372      3.20067      8.00000        -0.000016     -0.000011     -1.130638
      5.54372      1.60033     10.26321        -0.000033     -0.000021      1.094913
      2.77186      1.60033     10.26321         0.000033     -0.000000      1.094899
      6.92965      4.00083     10.26321         0.000017      0.000027      1.094949
      4.15779      4.00083     10.26321        -0.000017     -0.000009      1.094925
      2.77186      4.80100     12.67999         0.000031      0.000018      0.035399
      5.54372      4.80100     12.67999        -0.000029      0.000031      0.035272
      6.92965      2.40050     12.67999         0.000010     -0.000041      0.035173
      4.15779      2.40050     12.67999        -0.000011     -0.000007      0.034703
 -----------------------------------------------------------------------------------
    total drift:                                0.000009     -0.000008     -0.004632


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -70.52207151 eV

  energy  without entropy=      -70.49066651  energy(sigma->0) =      -70.50636901
 d Force = 0.1454501E-01[ 0.427E-02, 0.248E-01]  d Energy = 0.1428635E-01 0.259E-03
 d Force = 0.2158059E+03[ 0.215E+03, 0.216E+03]  d Ewald  = 0.2158064E+03-0.462E-03
 


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


    POTLOK:  cpu time      2.8681: real time      2.8689


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




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


      MLFF:  cpu time      0.0006: real time      0.0014
    WAVPRE:  cpu time      0.2365: real time      0.2366
    FEWALD:  cpu time      0.0086: real time      0.0086
    ORTHCH:  cpu time      0.3189: real time      0.3193
     LOOP+:  cpu time     74.9910: real time     75.0135


--------------------------------------- Ionic step        5  -------------------------------------------




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


    POTLOK:  cpu time      0.0900: real time      0.0902
    SETDIJ:  cpu time      2.7380: real time      2.7386
     EDDAV:  cpu time      2.2237: real time      2.2245
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3025: real time      0.3026
    MIXING:  cpu time      0.1023: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time      5.4575: real time      5.4593

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3372923E-03  (-0.9950032E-01)
 number of electron     120.0000014 magnetization      -0.0003796
 augmentation part       37.3137816 magnetization       0.0000134

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008399 electrons x Angstroem
 Tr[quadrupol]      -639.985188

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction         -0.017821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23195E-01    rms(broyden)= 0.23194E-01
  rms(prec ) = 0.24758E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53901829
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.67567852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54129553
  PAW double counting   =     10483.16108001   -10174.36164937
  entropy T*S    EENTRO =        -0.02869812
  eigenvalues    EBANDS =      -400.01404430
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52173354 eV

  energy without entropy =      -70.49303542  energy(sigma->0) =      -70.50738448


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




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.7462: real time      2.7476
     EDDAV:  cpu time      2.3127: real time      2.3132
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3005: real time      0.3005
    MIXING:  cpu time      0.0932: real time      0.0932
    --------------------------------------------
      LOOP:  cpu time      5.5653: real time      5.5673

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.3653123E-02  (-0.1983529E-02)
 number of electron     120.0000014 magnetization      -0.0004107
 augmentation part       37.3162134 magnetization       0.0002748

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.015325 electrons x Angstroem
 Tr[quadrupol]      -639.969545

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000039 eV
 added-field ion interaction         -0.032517 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68994E-01    rms(broyden)= 0.68994E-01
  rms(prec ) = 0.81642E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2167
  0.2167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.52429588
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.28994064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54591129
  PAW double counting   =     10479.51266793   -10170.69100919
  entropy T*S    EENTRO =        -0.04004654
  eigenvalues    EBANDS =      -400.40420834
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52538667 eV

  energy without entropy =      -70.48534013  energy(sigma->0) =      -70.50536340


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




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1013: real time      0.1015
    SETDIJ:  cpu time      2.7486: real time      2.7492
     EDDAV:  cpu time      2.2444: real time      2.2450
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3267: real time      0.3268
    MIXING:  cpu time      0.0943: real time      0.0943
    --------------------------------------------
      LOOP:  cpu time      5.5165: real time      5.5179

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2441485E-02  (-0.1047790E-02)
 number of electron     120.0000014 magnetization      -0.0005220
 augmentation part       37.3124529 magnetization       0.0000314

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.006864 electrons x Angstroem
 Tr[quadrupol]      -639.987105

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction         -0.014564 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17638E-01    rms(broyden)= 0.17638E-01
  rms(prec ) = 0.20732E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6146
  1.0646  0.1645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54227962
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.77237539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54288547
  PAW double counting   =     10479.58911163   -10170.76314891
  entropy T*S    EENTRO =        -0.02891717
  eigenvalues    EBANDS =      -399.94972338
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52294518 eV

  energy without entropy =      -70.49402801  energy(sigma->0) =      -70.50848660


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.7580: real time      2.7587
     EDDAV:  cpu time      2.2957: real time      2.2963
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3032: real time      0.3032
    MIXING:  cpu time      0.0949: real time      0.0950
    --------------------------------------------
      LOOP:  cpu time      5.5651: real time      5.5665

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.2352764E-03  (-0.2103887E-03)
 number of electron     120.0000014 magnetization      -0.0006122
 augmentation part       37.3126306 magnetization       0.0000975

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.010300 electrons x Angstroem
 Tr[quadrupol]      -639.992526

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000018 eV
 added-field ion interaction         -0.021855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15957E-01    rms(broyden)= 0.15957E-01
  rms(prec ) = 0.18167E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6055
  1.4259  0.1681  0.2224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53497876
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.92115417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54218776
  PAW double counting   =     10478.21964786   -10169.38825002
  entropy T*S    EENTRO =        -0.02935838
  eigenvalues    EBANDS =      -399.79770466
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52270990 eV

  energy without entropy =      -70.49335152  energy(sigma->0) =      -70.50803071


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




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


    POTLOK:  cpu time      0.0999: real time      0.0999
    SETDIJ:  cpu time      2.7539: real time      2.7545
     EDDAV:  cpu time      2.3468: real time      2.3474
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3034: real time      0.3034
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      5.6024: real time      5.6036

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1250416E-03  (-0.9715106E-04)
 number of electron     120.0000014 magnetization      -0.0009372
 augmentation part       37.3130127 magnetization      -0.0000773

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.007585 electrons x Angstroem
 Tr[quadrupol]      -639.992426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction         -0.016094 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58260E-02    rms(broyden)= 0.58260E-02
  rms(prec ) = 0.75145E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9355
  2.5841  0.7905  0.1612  0.2062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.54074798
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.91433857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54237923
  PAW double counting   =     10477.26015627   -10168.42345486
  entropy T*S    EENTRO =        -0.03046390
  eigenvalues    EBANDS =      -399.81455396
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52258486 eV

  energy without entropy =      -70.49212096  energy(sigma->0) =      -70.50735291


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1007: real time      0.1008
    SETDIJ:  cpu time      2.7572: real time      2.7582
     EDDAV:  cpu time      2.3824: real time      2.3829
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3043: real time      0.3046
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      5.6445: real time      5.6463

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.3010912E-04  (-0.4033962E-04)
 number of electron     120.0000014 magnetization      -0.0012230
 augmentation part       37.3132986 magnetization       0.0001331

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.009109 electrons x Angstroem
 Tr[quadrupol]      -639.991976

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction         -0.019329 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40088E-02    rms(broyden)= 0.40087E-02
  rms(prec ) = 0.49345E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9242
  2.5221  0.8682  0.8682  0.1596  0.2028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53750898
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.88916505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54281944
  PAW double counting   =     10475.49414778   -10166.64588219
  entropy T*S    EENTRO =        -0.03125929
  eigenvalues    EBANDS =      -399.84766737
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52255475 eV

  energy without entropy =      -70.49129547  energy(sigma->0) =      -70.50692511


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1010: real time      0.1011
    SETDIJ:  cpu time      2.7573: real time      2.7579
     EDDAV:  cpu time      2.4147: real time      2.4158
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3208: real time      0.3208
    MIXING:  cpu time      0.1000: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time      5.6948: real time      5.6967

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.2098238E-04  (-0.7272430E-05)
 number of electron     120.0000014 magnetization      -0.0013558
 augmentation part       37.3132585 magnetization       0.0004116

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008471 electrons x Angstroem
 Tr[quadrupol]      -639.991443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction         -0.017974 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20437E-02    rms(broyden)= 0.20437E-02
  rms(prec ) = 0.22041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8308
  2.4750  0.9354  0.9354  0.1596  0.2028  0.2764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53886519
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.86603250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54315449
  PAW double counting   =     10475.47258041   -10166.62417255
  entropy T*S    EENTRO =        -0.03094006
  eigenvalues    EBANDS =      -399.87293170
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52253377 eV

  energy without entropy =      -70.49159371  energy(sigma->0) =      -70.50706374


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1113
    SETDIJ:  cpu time      2.7594: real time      2.7602
     EDDAV:  cpu time      2.4433: real time      2.4440
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3046: real time      0.3047
    MIXING:  cpu time      0.1008: real time      0.1008
    --------------------------------------------
      LOOP:  cpu time      5.7203: real time      5.7220

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.4733542E-05  (-0.1151681E-05)
 number of electron     120.0000014 magnetization      -0.0016775
 augmentation part       37.3132365 magnetization       0.0002735

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008372 electrons x Angstroem
 Tr[quadrupol]      -639.991502

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction         -0.017765 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.95912E-03    rms(broyden)= 0.95912E-03
  rms(prec ) = 0.10417E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.4200  1.0283  1.0283  0.5335  0.1596  0.2029  0.2330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53907507
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.86507269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54324070
  PAW double counting   =     10475.50024454   -10166.65202874
  entropy T*S    EENTRO =        -0.03089501
  eigenvalues    EBANDS =      -399.87403585
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52252904 eV

  energy without entropy =      -70.49163402  energy(sigma->0) =      -70.50708153


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1018: real time      0.1019
    SETDIJ:  cpu time      2.7611: real time      2.7619
     EDDAV:  cpu time      2.0127: real time      2.0136
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3109: real time      0.3109
    MIXING:  cpu time      0.1028: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time      5.2903: real time      5.2921

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6503993E-05  (-0.1795826E-06)
 number of electron     120.0000014 magnetization      -0.0018152
 augmentation part       37.3131962 magnetization       0.0006011

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008282 electrons x Angstroem
 Tr[quadrupol]      -639.991806

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction         -0.017573 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73035E-03    rms(broyden)= 0.73035E-03
  rms(prec ) = 0.81136E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7699
  2.4167  1.0428  1.0428  0.6126  0.4453  0.1596  0.2029  0.2366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53926722
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.86959605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54337927
  PAW double counting   =     10475.54380850   -10166.69568453
  entropy T*S    EENTRO =        -0.03085488
  eigenvalues    EBANDS =      -399.86978501
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52252253 eV

  energy without entropy =      -70.49166766  energy(sigma->0) =      -70.50709510


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1036: real time      0.1037
    SETDIJ:  cpu time      2.7651: real time      2.7657
     EDDAV:  cpu time      1.9647: real time      1.9652
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3022: real time      0.3023
    MIXING:  cpu time      0.1032: real time      0.1033
    --------------------------------------------
      LOOP:  cpu time      5.2397: real time      5.2410

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) : 0.2839748E-05  (-0.2333873E-07)
 number of electron     120.0000014 magnetization      -0.0016190
 augmentation part       37.3131953 magnetization       0.0010002

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008265 electrons x Angstroem
 Tr[quadrupol]      -639.991935

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction         -0.017538 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68695E-03    rms(broyden)= 0.68695E-03
  rms(prec ) = 0.74892E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9008
  2.3541  1.7793  1.1571  1.1571  0.7036  0.3580  0.1596  0.2029  0.2355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53930220
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.87179628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54340755
  PAW double counting   =     10475.54809301   -10166.69995743
  entropy T*S    EENTRO =        -0.03085941
  eigenvalues    EBANDS =      -399.86765228
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52251969 eV

  energy without entropy =      -70.49166028  energy(sigma->0) =      -70.50708999


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1001: real time      0.1002
    SETDIJ:  cpu time      2.7545: real time      2.7552
     EDDAV:  cpu time      1.8172: real time      1.8175
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3044: real time      0.3046
    MIXING:  cpu time      0.1051: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time      5.0823: real time      5.0836

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.3950081E-05  (-0.6548874E-08)
 number of electron     120.0000014 magnetization      -0.0010250
 augmentation part       37.3131932 magnetization       0.0013038

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008285 electrons x Angstroem
 Tr[quadrupol]      -639.991794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction         -0.017579 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68394E-03    rms(broyden)= 0.68394E-03
  rms(prec ) = 0.76302E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9915
  2.5069  2.3387  1.2616  1.2616  0.7764  0.7764  0.3949  0.1596  0.2029  0.2364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53926135
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.86942999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54338591
  PAW double counting   =     10475.54957179   -10166.70146333
  entropy T*S    EENTRO =        -0.03084878
  eigenvalues    EBANDS =      -399.86994354
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52252364 eV

  energy without entropy =      -70.49167487  energy(sigma->0) =      -70.50709926


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1007: real time      0.1008
    SETDIJ:  cpu time      2.7647: real time      2.7653
     EDDAV:  cpu time      1.9293: real time      1.9298
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3076: real time      0.3077
    MIXING:  cpu time      0.1158: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time      5.2191: real time      5.2203

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1031793E-04  (-0.5516742E-07)
 number of electron     120.0000014 magnetization      -0.0004469
 augmentation part       37.3131935 magnetization       0.0010413

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008319 electrons x Angstroem
 Tr[quadrupol]      -639.991661

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction         -0.017651 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62895E-03    rms(broyden)= 0.62895E-03
  rms(prec ) = 0.68343E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0068
  2.9228  2.3577  1.3407  1.3407  0.9114  0.9114  0.1596  0.2029  0.3829  0.2363
  0.3087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53918862
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.86722193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54339960
  PAW double counting   =     10475.55217061   -10166.70397401
  entropy T*S    EENTRO =        -0.03086626
  eigenvalues    EBANDS =      -399.87217355
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52253396 eV

  energy without entropy =      -70.49166770  energy(sigma->0) =      -70.50710083


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1144: real time      0.1145
    SETDIJ:  cpu time      2.7636: real time      2.7648
     EDDAV:  cpu time      1.9490: real time      1.9495
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3052: real time      0.3052
    MIXING:  cpu time      0.1186: real time      0.1187
    --------------------------------------------
      LOOP:  cpu time      5.2519: real time      5.2537

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.7748655E-05  (-0.1102118E-06)
 number of electron     120.0000014 magnetization       0.0000337
 augmentation part       37.3131939 magnetization       0.0007037

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008317 electrons x Angstroem
 Tr[quadrupol]      -639.991730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction         -0.017647 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38451E-03    rms(broyden)= 0.38451E-03
  rms(prec ) = 0.40740E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0265
  3.2591  2.3764  1.6510  1.1429  1.0155  1.0155  0.6048  0.4016  0.1596  0.2029
  0.2365  0.2516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53919277
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.86848572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54344036
  PAW double counting   =     10475.55549884   -10166.70717674
  entropy T*S    EENTRO =        -0.03089270
  eigenvalues    EBANDS =      -399.87106148
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52254171 eV

  energy without entropy =      -70.49164901  energy(sigma->0) =      -70.50709536


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1102: real time      0.1103
    SETDIJ:  cpu time      2.7556: real time      2.7564
     EDDAV:  cpu time      1.8949: real time      1.8953
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.3021: real time      0.3021
    MIXING:  cpu time      0.1205: real time      0.1205
    --------------------------------------------
      LOOP:  cpu time      5.1843: real time      5.1856

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.2348890E-05  (-0.6011307E-07)
 number of electron     120.0000014 magnetization       0.0001162
 augmentation part       37.3131899 magnetization       0.0000989

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008236 electrons x Angstroem
 Tr[quadrupol]      -639.992134

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction         -0.017475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27192E-03    rms(broyden)= 0.27192E-03
  rms(prec ) = 0.29299E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0235
  3.2341  2.3437  2.0109  1.0959  1.0959  1.0501  0.7694  0.5027  0.1596  0.3593
  0.2029  0.2371  0.2439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53936515
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.87548730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54350320
  PAW double counting   =     10475.56933471   -10166.72095361
  entropy T*S    EENTRO =        -0.03090007
  eigenvalues    EBANDS =      -399.86434908
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52254406 eV

  energy without entropy =      -70.49164399  energy(sigma->0) =      -70.50709403


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1129: real time      0.1131
    SETDIJ:  cpu time      2.7520: real time      2.7527
     EDDAV:  cpu time      1.8957: real time      1.8962
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.7616: real time      4.7629

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.8741117E-06  (-0.2494091E-07)
 number of electron     120.0000014 magnetization       0.0001162
 augmentation part       37.3131899 magnetization       0.0000989

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008123 electrons x Angstroem
 Tr[quadrupol]      -639.992722

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction         -0.017236 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       250.53960487
  Ewald energy   TEWEN  =     28324.94392751
  -Hartree energ DENC   =    -37339.88559970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.54355116
  PAW double counting   =     10475.58341496   -10166.73505117
  entropy T*S    EENTRO =        -0.03088859
  eigenvalues    EBANDS =      -399.85451940
  atomic energy  EATOM  =      8749.37301543
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.52254493 eV

  energy without entropy =      -70.49165635  energy(sigma->0) =      -70.50710064


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059
  (the norm of the test charge is              1.0000)
       1 -73.9278       2 -73.9278       3 -73.9277       4 -73.9276       5 -74.4116
       6 -74.4115       7 -74.4116       8 -74.4115       9 -73.7370      10 -73.7371
      11 -73.7371      12 -73.7371
 
 
 
 E-fermi :  -0.2054     XC(G=0):  -5.4056     alpha+bet : -5.5037

 val. band max:       -0.2551085241   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.1715351810   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0835733430
 Fermi energy:        -0.2053922415

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3566      1.00000
      2      -7.6592      1.00000
      3      -7.1989      1.00000
      4      -6.8066      1.00000
      5      -6.8066      1.00000
      6      -6.8066      1.00000
      7      -6.5049      1.00000
      8      -6.5049      1.00000
      9      -6.5049      1.00000
     10      -5.9433      1.00000
     11      -5.9433      1.00000
     12      -5.9433      1.00000
     13      -5.8569      1.00000
     14      -5.8569      1.00000
     15      -5.8569      1.00000
     16      -4.2679      1.00000
     17      -4.2679      1.00000
     18      -4.2679      1.00000
     19      -4.0795      1.00000
     20      -4.0795      1.00000
     21      -4.0795      1.00000
     22      -3.9319      1.00000
     23      -3.8699      1.00000
     24      -3.8699      1.00000
     25      -3.4771      1.00000
     26      -3.4771      1.00000
     27      -3.3161      1.00000
     28      -3.1681      1.00000
     29      -3.1681      1.00000
     30      -3.0410      1.00000
     31      -3.0410      1.00000
     32      -3.0410      1.00000
     33      -2.4203      1.00000
     34      -2.4203      1.00000
     35      -2.4203      1.00000
     36      -1.6103      1.00000
     37      -1.6103      1.00000
     38      -1.5482      1.00000
     39      -1.5482      1.00000
     40      -1.5482      1.00000
     41      -1.4501      1.00000
     42      -1.4500      1.00000
     43      -1.4500      1.00000
     44      -0.9238      1.00000
     45      -0.7710      1.00000
     46      -0.7710      1.00000
     47      -0.4550      1.00000
     48      -0.4550      1.00000
     49      -0.4550      1.00000
     50      -0.3425      0.99995
     51      -0.3425      0.99995
     52      -0.3425      0.99995
     53      -0.2551      0.92022
     54      -0.2551      0.92022
     55      -0.1715      0.16913
     56      -0.1715      0.16898
     57      -0.1715      0.16889
     58       0.2082      0.00000
     59       0.2082      0.00000
     60       0.2083      0.00000
     61       0.3975      0.00000
     62       0.3976      0.00000
     63       0.3976      0.00000
     64       0.5507      0.00000
     65       0.9232      0.00000
     66       0.9232      0.00000
     67       0.9233      0.00000
     68       2.5278      0.00000
     69       2.5278      0.00000
     70       2.5278      0.00000
     71       2.5883      0.00000
     72       2.5883      0.00000
     73       2.5883      0.00000
     74       5.2172      0.00000
     75       5.6751      0.00000
     76       5.7698      0.00000
     77       5.7698      0.00000
     78       5.7698      0.00000
     79       5.9932      0.00000
     80       5.9932      0.00000
     81       5.9933      0.00000
     82       6.2886      0.00000
     83       6.7109      0.00000
     84       6.7109      0.00000
     85       6.7109      0.00000
     86       7.9949      0.00000
     87       8.3483      0.00000
     88       9.3233      0.00000
     89       9.3233      0.00000
     90       9.3233      0.00000
     91      10.5802      0.00000
     92      10.5802      0.00000
     93      10.5802      0.00000
     94      10.7044      0.00000
     95      10.9988      0.00000
     96      10.9988      0.00000
     97      10.9988      0.00000
     98      11.1207      0.00000
     99      11.1208      0.00000
    100      11.1208      0.00000
    101      11.4735      0.00000
    102      12.0366      0.00000
    103      12.0366      0.00000
    104      12.0366      0.00000
    105      12.3466      0.00000
    106      12.3466      0.00000
    107      12.3467      0.00000
    108      12.6951      0.00000
    109      12.6951      0.00000
    110      12.6951      0.00000
    111      12.7017      0.00000
    112      12.7017      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5323      1.00000
      2      -7.5323      1.00000
      3      -6.1896      1.00000
      4      -6.1896      1.00000
      5      -5.8016      1.00000
      6      -5.8016      1.00000
      7      -5.6987      1.00000
      8      -5.6987      1.00000
      9      -5.4858      1.00000
     10      -5.4857      1.00000
     11      -5.2510      1.00000
     12      -5.2509      1.00000
     13      -4.8846      1.00000
     14      -4.8846      1.00000
     15      -4.7296      1.00000
     16      -4.7296      1.00000
     17      -4.3944      1.00000
     18      -4.3944      1.00000
     19      -4.2727      1.00000
     20      -4.2727      1.00000
     21      -4.2020      1.00000
     22      -4.2020      1.00000
     23      -3.8385      1.00000
     24      -3.8385      1.00000
     25      -3.4842      1.00000
     26      -3.4842      1.00000
     27      -3.4529      1.00000
     28      -3.4528      1.00000
     29      -3.2369      1.00000
     30      -3.2369      1.00000
     31      -3.0873      1.00000
     32      -3.0873      1.00000
     33      -3.0872      1.00000
     34      -3.0872      1.00000
     35      -3.0142      1.00000
     36      -3.0142      1.00000
     37      -2.7886      1.00000
     38      -2.7886      1.00000
     39      -2.7544      1.00000
     40      -2.7544      1.00000
     41      -2.3655      1.00000
     42      -2.3654      1.00000
     43      -2.0733      1.00000
     44      -2.0733      1.00000
     45      -1.9300      1.00000
     46      -1.9300      1.00000
     47      -1.7618      1.00000
     48      -1.7618      1.00000
     49      -1.7367      1.00000
     50      -1.7367      1.00000
     51      -1.5224      1.00000
     52      -1.5224      1.00000
     53      -1.1062      1.00000
     54      -1.1062      1.00000
     55      -0.9574      1.00000
     56      -0.9573      1.00000
     57      -0.8686      1.00000
     58      -0.8686      1.00000
     59      -0.3837      1.00000
     60      -0.3837      1.00000
     61      -0.2610      0.94225
     62      -0.2610      0.94221
     63      -0.0374      0.00000
     64      -0.0373      0.00000
     65       1.3979      0.00000
     66       1.3980      0.00000
     67       1.9352      0.00000
     68       1.9353      0.00000
     69       2.8000      0.00000
     70       2.8000      0.00000
     71       4.4255      0.00000
     72       4.4255      0.00000
     73       4.6405      0.00000
     74       4.6406      0.00000
     75       6.5981      0.00000
     76       6.5981      0.00000
     77       7.2785      0.00000
     78       7.2785      0.00000
     79       7.4167      0.00000
     80       7.4167      0.00000
     81       7.6858      0.00000
     82       7.6858      0.00000
     83       7.8925      0.00000
     84       7.8925      0.00000
     85       8.0260      0.00000
     86       8.0260      0.00000
     87       9.3453      0.00000
     88       9.3453      0.00000
     89       9.5202      0.00000
     90       9.5202      0.00000
     91       9.6505      0.00000
     92       9.6505      0.00000
     93       9.6846      0.00000
     94       9.6846      0.00000
     95      10.4813      0.00000
     96      10.4813      0.00000
     97      10.8053      0.00000
     98      10.8053      0.00000
     99      11.4566      0.00000
    100      11.4566      0.00000
    101      11.9752      0.00000
    102      11.9752      0.00000
    103      12.5116      0.00000
    104      12.5116      0.00000
    105      12.5495      0.00000
    106      12.5495      0.00000
    107      12.6826      0.00000
    108      12.6826      0.00000
    109      12.8210      0.00000
    110      12.8210      0.00000
    111      13.0649      0.00000
    112      13.0649      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5323      1.00000
      2      -7.5323      1.00000
      3      -6.1896      1.00000
      4      -6.1896      1.00000
      5      -5.8016      1.00000
      6      -5.8016      1.00000
      7      -5.6987      1.00000
      8      -5.6987      1.00000
      9      -5.4858      1.00000
     10      -5.4858      1.00000
     11      -5.2509      1.00000
     12      -5.2509      1.00000
     13      -4.8846      1.00000
     14      -4.8846      1.00000
     15      -4.7296      1.00000
     16      -4.7296      1.00000
     17      -4.3944      1.00000
     18      -4.3944      1.00000
     19      -4.2727      1.00000
     20      -4.2727      1.00000
     21      -4.2020      1.00000
     22      -4.2020      1.00000
     23      -3.8385      1.00000
     24      -3.8385      1.00000
     25      -3.4842      1.00000
     26      -3.4842      1.00000
     27      -3.4529      1.00000
     28      -3.4529      1.00000
     29      -3.2369      1.00000
     30      -3.2369      1.00000
     31      -3.0873      1.00000
     32      -3.0873      1.00000
     33      -3.0872      1.00000
     34      -3.0872      1.00000
     35      -3.0142      1.00000
     36      -3.0142      1.00000
     37      -2.7886      1.00000
     38      -2.7886      1.00000
     39      -2.7544      1.00000
     40      -2.7544      1.00000
     41      -2.3654      1.00000
     42      -2.3654      1.00000
     43      -2.0733      1.00000
     44      -2.0733      1.00000
     45      -1.9300      1.00000
     46      -1.9300      1.00000
     47      -1.7618      1.00000
     48      -1.7618      1.00000
     49      -1.7367      1.00000
     50      -1.7367      1.00000
     51      -1.5224      1.00000
     52      -1.5223      1.00000
     53      -1.1062      1.00000
     54      -1.1062      1.00000
     55      -0.9574      1.00000
     56      -0.9573      1.00000
     57      -0.8686      1.00000
     58      -0.8686      1.00000
     59      -0.3837      1.00000
     60      -0.3837      1.00000
     61      -0.2610      0.94224
     62      -0.2610      0.94222
     63      -0.0374      0.00000
     64      -0.0373      0.00000
     65       1.3979      0.00000
     66       1.3979      0.00000
     67       1.9353      0.00000
     68       1.9353      0.00000
     69       2.8000      0.00000
     70       2.8000      0.00000
     71       4.4255      0.00000
     72       4.4255      0.00000
     73       4.6405      0.00000
     74       4.6406      0.00000
     75       6.5981      0.00000
     76       6.5981      0.00000
     77       7.2785      0.00000
     78       7.2785      0.00000
     79       7.4167      0.00000
     80       7.4167      0.00000
     81       7.6858      0.00000
     82       7.6858      0.00000
     83       7.8925      0.00000
     84       7.8925      0.00000
     85       8.0260      0.00000
     86       8.0260      0.00000
     87       9.3453      0.00000
     88       9.3453      0.00000
     89       9.5202      0.00000
     90       9.5202      0.00000
     91       9.6505      0.00000
     92       9.6505      0.00000
     93       9.6846      0.00000
     94       9.6846      0.00000
     95      10.4813      0.00000
     96      10.4813      0.00000
     97      10.8053      0.00000
     98      10.8053      0.00000
     99      11.4566      0.00000
    100      11.4566      0.00000
    101      11.9752      0.00000
    102      11.9752      0.00000
    103      12.5116      0.00000
    104      12.5116      0.00000
    105      12.5495      0.00000
    106      12.5495      0.00000
    107      12.6826      0.00000
    108      12.6826      0.00000
    109      12.8210      0.00000
    110      12.8210      0.00000
    111      13.0649      0.00000
    112      13.0649      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5323      1.00000
      2      -7.5323      1.00000
      3      -6.1896      1.00000
      4      -6.1895      1.00000
      5      -5.8016      1.00000
      6      -5.8016      1.00000
      7      -5.6987      1.00000
      8      -5.6987      1.00000
      9      -5.4858      1.00000
     10      -5.4857      1.00000
     11      -5.2509      1.00000
     12      -5.2509      1.00000
     13      -4.8847      1.00000
     14      -4.8846      1.00000
     15      -4.7296      1.00000
     16      -4.7296      1.00000
     17      -4.3944      1.00000
     18      -4.3944      1.00000
     19      -4.2727      1.00000
     20      -4.2727      1.00000
     21      -4.2020      1.00000
     22      -4.2020      1.00000
     23      -3.8385      1.00000
     24      -3.8385      1.00000
     25      -3.4842      1.00000
     26      -3.4842      1.00000
     27      -3.4529      1.00000
     28      -3.4528      1.00000
     29      -3.2369      1.00000
     30      -3.2369      1.00000
     31      -3.0873      1.00000
     32      -3.0873      1.00000
     33      -3.0872      1.00000
     34      -3.0872      1.00000
     35      -3.0142      1.00000
     36      -3.0142      1.00000
     37      -2.7887      1.00000
     38      -2.7886      1.00000
     39      -2.7544      1.00000
     40      -2.7544      1.00000
     41      -2.3655      1.00000
     42      -2.3654      1.00000
     43      -2.0733      1.00000
     44      -2.0733      1.00000
     45      -1.9300      1.00000
     46      -1.9299      1.00000
     47      -1.7618      1.00000
     48      -1.7618      1.00000
     49      -1.7367      1.00000
     50      -1.7367      1.00000
     51      -1.5224      1.00000
     52      -1.5223      1.00000
     53      -1.1062      1.00000
     54      -1.1062      1.00000
     55      -0.9574      1.00000
     56      -0.9573      1.00000
     57      -0.8686      1.00000
     58      -0.8686      1.00000
     59      -0.3837      1.00000
     60      -0.3836      1.00000
     61      -0.2610      0.94228
     62      -0.2610      0.94218
     63      -0.0374      0.00000
     64      -0.0373      0.00000
     65       1.3979      0.00000
     66       1.3979      0.00000
     67       1.9352      0.00000
     68       1.9353      0.00000
     69       2.8000      0.00000
     70       2.8000      0.00000
     71       4.4255      0.00000
     72       4.4255      0.00000
     73       4.6405      0.00000
     74       4.6406      0.00000
     75       6.5981      0.00000
     76       6.5981      0.00000
     77       7.2785      0.00000
     78       7.2785      0.00000
     79       7.4167      0.00000
     80       7.4167      0.00000
     81       7.6858      0.00000
     82       7.6858      0.00000
     83       7.8925      0.00000
     84       7.8925      0.00000
     85       8.0260      0.00000
     86       8.0260      0.00000
     87       9.3453      0.00000
     88       9.3453      0.00000
     89       9.5202      0.00000
     90       9.5202      0.00000
     91       9.6505      0.00000
     92       9.6505      0.00000
     93       9.6846      0.00000
     94       9.6846      0.00000
     95      10.4813      0.00000
     96      10.4813      0.00000
     97      10.8053      0.00000
     98      10.8053      0.00000
     99      11.4566      0.00000
    100      11.4566      0.00000
    101      11.9752      0.00000
    102      11.9752      0.00000
    103      12.5116      0.00000
    104      12.5116      0.00000
    105      12.5495      0.00000
    106      12.5495      0.00000
    107      12.6826      0.00000
    108      12.6826      0.00000
    109      12.8210      0.00000
    110      12.8210      0.00000
    111      13.0649      0.00000
    112      13.0649      0.00000
 Fermi energy:        -0.2053922415

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.3566      1.00000
      2      -7.6592      1.00000
      3      -7.1989      1.00000
      4      -6.8066      1.00000
      5      -6.8066      1.00000
      6      -6.8066      1.00000
      7      -6.5049      1.00000
      8      -6.5049      1.00000
      9      -6.5049      1.00000
     10      -5.9433      1.00000
     11      -5.9433      1.00000
     12      -5.9433      1.00000
     13      -5.8569      1.00000
     14      -5.8569      1.00000
     15      -5.8569      1.00000
     16      -4.2679      1.00000
     17      -4.2679      1.00000
     18      -4.2679      1.00000
     19      -4.0795      1.00000
     20      -4.0795      1.00000
     21      -4.0795      1.00000
     22      -3.9318      1.00000
     23      -3.8699      1.00000
     24      -3.8699      1.00000
     25      -3.4771      1.00000
     26      -3.4771      1.00000
     27      -3.3161      1.00000
     28      -3.1681      1.00000
     29      -3.1681      1.00000
     30      -3.0410      1.00000
     31      -3.0410      1.00000
     32      -3.0410      1.00000
     33      -2.4203      1.00000
     34      -2.4203      1.00000
     35      -2.4203      1.00000
     36      -1.6102      1.00000
     37      -1.6102      1.00000
     38      -1.5482      1.00000
     39      -1.5482      1.00000
     40      -1.5482      1.00000
     41      -1.4501      1.00000
     42      -1.4500      1.00000
     43      -1.4500      1.00000
     44      -0.9238      1.00000
     45      -0.7710      1.00000
     46      -0.7710      1.00000
     47      -0.4550      1.00000
     48      -0.4550      1.00000
     49      -0.4550      1.00000
     50      -0.3425      0.99995
     51      -0.3425      0.99995
     52      -0.3424      0.99995
     53      -0.2551      0.92017
     54      -0.2551      0.92017
     55      -0.1715      0.16879
     56      -0.1715      0.16866
     57      -0.1715      0.16859
     58       0.2082      0.00000
     59       0.2082      0.00000
     60       0.2083      0.00000
     61       0.3976      0.00000
     62       0.3976      0.00000
     63       0.3976      0.00000
     64       0.5506      0.00000
     65       0.9232      0.00000
     66       0.9232      0.00000
     67       0.9232      0.00000
     68       2.5278      0.00000
     69       2.5278      0.00000
     70       2.5278      0.00000
     71       2.5883      0.00000
     72       2.5883      0.00000
     73       2.5883      0.00000
     74       5.2249      0.00000
     75       5.6779      0.00000
     76       5.7698      0.00000
     77       5.7698      0.00000
     78       5.7698      0.00000
     79       5.9932      0.00000
     80       5.9932      0.00000
     81       5.9932      0.00000
     82       6.3106      0.00000
     83       6.7109      0.00000
     84       6.7109      0.00000
     85       6.7109      0.00000
     86       8.0031      0.00000
     87       8.3584      0.00000
     88       9.3233      0.00000
     89       9.3233      0.00000
     90       9.3233      0.00000
     91      10.5804      0.00000
     92      10.5804      0.00000
     93      10.5804      0.00000
     94      10.7165      0.00000
     95      10.9996      0.00000
     96      10.9997      0.00000
     97      10.9997      0.00000
     98      11.1221      0.00000
     99      11.1221      0.00000
    100      11.1221      0.00000
    101      11.4793      0.00000
    102      12.0488      0.00000
    103      12.0488      0.00000
    104      12.0488      0.00000
    105      12.3641      0.00000
    106      12.3641      0.00000
    107      12.3641      0.00000
    108      12.6951      0.00000
    109      12.6951      0.00000
    110      12.6951      0.00000
    111      12.7138      0.00000
    112      12.7138      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5324      1.00000
      2      -7.5323      1.00000
      3      -6.1896      1.00000
      4      -6.1896      1.00000
      5      -5.8016      1.00000
      6      -5.8016      1.00000
      7      -5.6987      1.00000
      8      -5.6987      1.00000
      9      -5.4858      1.00000
     10      -5.4857      1.00000
     11      -5.2509      1.00000
     12      -5.2509      1.00000
     13      -4.8846      1.00000
     14      -4.8846      1.00000
     15      -4.7296      1.00000
     16      -4.7296      1.00000
     17      -4.3944      1.00000
     18      -4.3943      1.00000
     19      -4.2727      1.00000
     20      -4.2727      1.00000
     21      -4.2020      1.00000
     22      -4.2020      1.00000
     23      -3.8385      1.00000
     24      -3.8385      1.00000
     25      -3.4842      1.00000
     26      -3.4842      1.00000
     27      -3.4529      1.00000
     28      -3.4528      1.00000
     29      -3.2369      1.00000
     30      -3.2369      1.00000
     31      -3.0873      1.00000
     32      -3.0873      1.00000
     33      -3.0872      1.00000
     34      -3.0872      1.00000
     35      -3.0142      1.00000
     36      -3.0142      1.00000
     37      -2.7886      1.00000
     38      -2.7886      1.00000
     39      -2.7544      1.00000
     40      -2.7543      1.00000
     41      -2.3654      1.00000
     42      -2.3654      1.00000
     43      -2.0733      1.00000
     44      -2.0733      1.00000
     45      -1.9300      1.00000
     46      -1.9300      1.00000
     47      -1.7618      1.00000
     48      -1.7618      1.00000
     49      -1.7367      1.00000
     50      -1.7367      1.00000
     51      -1.5223      1.00000
     52      -1.5223      1.00000
     53      -1.1062      1.00000
     54      -1.1062      1.00000
     55      -0.9573      1.00000
     56      -0.9573      1.00000
     57      -0.8686      1.00000
     58      -0.8686      1.00000
     59      -0.3837      1.00000
     60      -0.3837      1.00000
     61      -0.2610      0.94221
     62      -0.2610      0.94216
     63      -0.0374      0.00000
     64      -0.0373      0.00000
     65       1.3979      0.00000
     66       1.3979      0.00000
     67       1.9353      0.00000
     68       1.9353      0.00000
     69       2.8000      0.00000
     70       2.8000      0.00000
     71       4.4255      0.00000
     72       4.4255      0.00000
     73       4.6405      0.00000
     74       4.6406      0.00000
     75       6.6018      0.00000
     76       6.6018      0.00000
     77       7.2785      0.00000
     78       7.2785      0.00000
     79       7.4205      0.00000
     80       7.4205      0.00000
     81       7.7083      0.00000
     82       7.7083      0.00000
     83       7.8925      0.00000
     84       7.8925      0.00000
     85       8.0260      0.00000
     86       8.0260      0.00000
     87       9.3455      0.00000
     88       9.3455      0.00000
     89       9.5313      0.00000
     90       9.5313      0.00000
     91       9.6523      0.00000
     92       9.6523      0.00000
     93       9.6930      0.00000
     94       9.6930      0.00000
     95      10.4830      0.00000
     96      10.4830      0.00000
     97      10.8283      0.00000
     98      10.8283      0.00000
     99      11.4591      0.00000
    100      11.4592      0.00000
    101      11.9818      0.00000
    102      11.9818      0.00000
    103      12.5177      0.00000
    104      12.5177      0.00000
    105      12.5567      0.00000
    106      12.5567      0.00000
    107      12.6889      0.00000
    108      12.6889      0.00000
    109      12.8254      0.00000
    110      12.8254      0.00000
    111      13.0695      0.00000
    112      13.0696      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5323      1.00000
      2      -7.5323      1.00000
      3      -6.1896      1.00000
      4      -6.1896      1.00000
      5      -5.8016      1.00000
      6      -5.8016      1.00000
      7      -5.6987      1.00000
      8      -5.6987      1.00000
      9      -5.4858      1.00000
     10      -5.4858      1.00000
     11      -5.2509      1.00000
     12      -5.2509      1.00000
     13      -4.8846      1.00000
     14      -4.8846      1.00000
     15      -4.7296      1.00000
     16      -4.7296      1.00000
     17      -4.3944      1.00000
     18      -4.3944      1.00000
     19      -4.2727      1.00000
     20      -4.2727      1.00000
     21      -4.2020      1.00000
     22      -4.2020      1.00000
     23      -3.8385      1.00000
     24      -3.8385      1.00000
     25      -3.4842      1.00000
     26      -3.4842      1.00000
     27      -3.4529      1.00000
     28      -3.4529      1.00000
     29      -3.2369      1.00000
     30      -3.2369      1.00000
     31      -3.0873      1.00000
     32      -3.0873      1.00000
     33      -3.0872      1.00000
     34      -3.0872      1.00000
     35      -3.0142      1.00000
     36      -3.0142      1.00000
     37      -2.7886      1.00000
     38      -2.7886      1.00000
     39      -2.7544      1.00000
     40      -2.7544      1.00000
     41      -2.3654      1.00000
     42      -2.3654      1.00000
     43      -2.0733      1.00000
     44      -2.0733      1.00000
     45      -1.9300      1.00000
     46      -1.9300      1.00000
     47      -1.7618      1.00000
     48      -1.7618      1.00000
     49      -1.7367      1.00000
     50      -1.7367      1.00000
     51      -1.5224      1.00000
     52      -1.5223      1.00000
     53      -1.1062      1.00000
     54      -1.1062      1.00000
     55      -0.9573      1.00000
     56      -0.9573      1.00000
     57      -0.8686      1.00000
     58      -0.8686      1.00000
     59      -0.3837      1.00000
     60      -0.3836      1.00000
     61      -0.2610      0.94219
     62      -0.2610      0.94218
     63      -0.0373      0.00000
     64      -0.0373      0.00000
     65       1.3979      0.00000
     66       1.3979      0.00000
     67       1.9353      0.00000
     68       1.9353      0.00000
     69       2.8000      0.00000
     70       2.8000      0.00000
     71       4.4255      0.00000
     72       4.4255      0.00000
     73       4.6405      0.00000
     74       4.6406      0.00000
     75       6.6018      0.00000
     76       6.6018      0.00000
     77       7.2785      0.00000
     78       7.2785      0.00000
     79       7.4205      0.00000
     80       7.4205      0.00000
     81       7.7083      0.00000
     82       7.7083      0.00000
     83       7.8925      0.00000
     84       7.8925      0.00000
     85       8.0260      0.00000
     86       8.0260      0.00000
     87       9.3455      0.00000
     88       9.3455      0.00000
     89       9.5313      0.00000
     90       9.5313      0.00000
     91       9.6523      0.00000
     92       9.6523      0.00000
     93       9.6930      0.00000
     94       9.6930      0.00000
     95      10.4830      0.00000
     96      10.4830      0.00000
     97      10.8283      0.00000
     98      10.8283      0.00000
     99      11.4592      0.00000
    100      11.4592      0.00000
    101      11.9818      0.00000
    102      11.9818      0.00000
    103      12.5177      0.00000
    104      12.5177      0.00000
    105      12.5567      0.00000
    106      12.5567      0.00000
    107      12.6889      0.00000
    108      12.6889      0.00000
    109      12.8254      0.00000
    110      12.8254      0.00000
    111      13.0696      0.00000
    112      13.0696      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -7.5323      1.00000
      2      -7.5323      1.00000
      3      -6.1896      1.00000
      4      -6.1896      1.00000
      5      -5.8016      1.00000
      6      -5.8016      1.00000
      7      -5.6987      1.00000
      8      -5.6987      1.00000
      9      -5.4858      1.00000
     10      -5.4857      1.00000
     11      -5.2509      1.00000
     12      -5.2509      1.00000
     13      -4.8846      1.00000
     14      -4.8846      1.00000
     15      -4.7296      1.00000
     16      -4.7296      1.00000
     17      -4.3944      1.00000
     18      -4.3944      1.00000
     19      -4.2727      1.00000
     20      -4.2727      1.00000
     21      -4.2020      1.00000
     22      -4.2020      1.00000
     23      -3.8385      1.00000
     24      -3.8385      1.00000
     25      -3.4842      1.00000
     26      -3.4842      1.00000
     27      -3.4529      1.00000
     28      -3.4528      1.00000
     29      -3.2369      1.00000
     30      -3.2369      1.00000
     31      -3.0873      1.00000
     32      -3.0873      1.00000
     33      -3.0872      1.00000
     34      -3.0872      1.00000
     35      -3.0142      1.00000
     36      -3.0142      1.00000
     37      -2.7886      1.00000
     38      -2.7886      1.00000
     39      -2.7544      1.00000
     40      -2.7543      1.00000
     41      -2.3654      1.00000
     42      -2.3654      1.00000
     43      -2.0733      1.00000
     44      -2.0733      1.00000
     45      -1.9300      1.00000
     46      -1.9299      1.00000
     47      -1.7618      1.00000
     48      -1.7618      1.00000
     49      -1.7367      1.00000
     50      -1.7367      1.00000
     51      -1.5224      1.00000
     52      -1.5223      1.00000
     53      -1.1062      1.00000
     54      -1.1062      1.00000
     55      -0.9574      1.00000
     56      -0.9573      1.00000
     57      -0.8686      1.00000
     58      -0.8686      1.00000
     59      -0.3837      1.00000
     60      -0.3836      1.00000
     61      -0.2610      0.94223
     62      -0.2610      0.94214
     63      -0.0374      0.00000
     64      -0.0373      0.00000
     65       1.3979      0.00000
     66       1.3979      0.00000
     67       1.9353      0.00000
     68       1.9353      0.00000
     69       2.8000      0.00000
     70       2.8000      0.00000
     71       4.4255      0.00000
     72       4.4255      0.00000
     73       4.6405      0.00000
     74       4.6406      0.00000
     75       6.6018      0.00000
     76       6.6018      0.00000
     77       7.2785      0.00000
     78       7.2785      0.00000
     79       7.4205      0.00000
     80       7.4205      0.00000
     81       7.7083      0.00000
     82       7.7083      0.00000
     83       7.8925      0.00000
     84       7.8925      0.00000
     85       8.0260      0.00000
     86       8.0260      0.00000
     87       9.3455      0.00000
     88       9.3455      0.00000
     89       9.5313      0.00000
     90       9.5313      0.00000
     91       9.6523      0.00000
     92       9.6523      0.00000
     93       9.6930      0.00000
     94       9.6930      0.00000
     95      10.4830      0.00000
     96      10.4830      0.00000
     97      10.8283      0.00000
     98      10.8283      0.00000
     99      11.4591      0.00000
    100      11.4592      0.00000
    101      11.9818      0.00000
    102      11.9818      0.00000
    103      12.5177      0.00000
    104      12.5177      0.00000
    105      12.5567      0.00000
    106      12.5567      0.00000
    107      12.6889      0.00000
    108      12.6889      0.00000
    109      12.8254      0.00000
    110      12.8254      0.00000
    111      13.0695      0.00000
    112      13.0696      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
 -6.760  -0.000   0.000  -0.010  -0.000  -6.855  -0.000   0.000
 -0.000  -6.581   0.000  -0.000  -0.010  -0.000  -6.681   0.000
  0.000   0.000  -6.556  -0.000  -0.000   0.000   0.000  -6.657
 -0.010  -0.000  -0.000  -6.581  -0.000  -0.010  -0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.760  -0.000  -0.010  -0.000
 -6.855  -0.000   0.000  -0.010  -0.000  -6.934  -0.000   0.000
 -0.000  -6.681   0.000  -0.000  -0.010  -0.000  -6.766   0.000
  0.000   0.000  -6.657  -0.000  -0.000   0.000   0.000  -6.742
 -0.010  -0.000  -0.000  -6.681  -0.000  -0.010  -0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.855  -0.000  -0.010  -0.000
  0.000  -0.000  -0.061   0.000   0.000   0.000  -0.000  -0.061
  0.000  -0.000  -0.091   0.000   0.000   0.000  -0.000  -0.090
 -0.000   0.004  -0.000  -0.000   0.001  -0.000   0.004  -0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001
  0.001  -0.000   0.000   0.004  -0.000   0.001  -0.000   0.000
 -0.000   0.007  -0.000  -0.000   0.001  -0.000   0.008  -0.000
 -0.000   0.000   0.004  -0.000   0.000  -0.000   0.000   0.004
  0.001  -0.000   0.000   0.007  -0.000   0.001  -0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.760  -0.000   0.000  -0.010  -0.000  -6.855  -0.000   0.000
 -0.000  -6.581   0.000  -0.000  -0.010  -0.000  -6.681   0.000
  0.000   0.000  -6.556  -0.000  -0.000   0.000   0.000  -6.657
 -0.010  -0.000  -0.000  -6.581  -0.000  -0.010  -0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.760  -0.000  -0.010  -0.000
 -6.855  -0.000   0.000  -0.010  -0.000  -6.934  -0.000   0.000
 -0.000  -6.681   0.000  -0.000  -0.010  -0.000  -6.766   0.000
  0.000   0.000  -6.657  -0.000  -0.000   0.000   0.000  -6.742
 -0.010  -0.000  -0.000  -6.681  -0.000  -0.010  -0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.855  -0.000  -0.010  -0.000
  0.000  -0.000  -0.061   0.000   0.000   0.000  -0.000  -0.061
  0.000  -0.000  -0.091   0.000   0.000   0.000  -0.000  -0.090
 -0.000   0.004  -0.000  -0.000   0.001  -0.000   0.004  -0.000
 -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001
  0.001  -0.000   0.000   0.004  -0.000   0.001  -0.000   0.000
 -0.000   0.007  -0.000  -0.000   0.001  -0.000   0.008  -0.000
 -0.000   0.000   0.004  -0.000   0.000  -0.000   0.000   0.004
  0.001  -0.000   0.000   0.007  -0.000   0.001  -0.000   0.000
 total augmentation occupancy for first ion, spin component:            1
  2.517   0.000  -0.000  -0.234  -0.000  -1.690  -0.000   0.000   0.039   0.000  -0.000   0.000  -0.000   0.000  -0.059  -0.000
  0.000   4.536   0.000   0.000  -0.234  -0.000  -2.634  -0.000  -0.000   0.054   0.000  -0.000  -0.274  -0.000   0.000   0.022
 -0.000   0.000   4.639  -0.000   0.000   0.000  -0.000  -3.040   0.000  -0.000   1.081  -0.181   0.000  -0.385  -0.000   0.000
 -0.234   0.000  -0.000   4.536   0.000   0.054  -0.000   0.000  -2.634  -0.000  -0.000   0.000   0.000   0.000  -0.274   0.000
 -0.000  -0.234   0.000   0.000   2.517   0.000   0.039  -0.000  -0.000  -1.690   0.000  -0.000  -0.059  -0.000  -0.000   0.003
 -1.690  -0.000   0.000   0.054   0.000   2.455   0.000  -0.000   0.087  -0.000   0.000  -0.000   0.000  -0.000   0.057   0.000
 -0.000  -2.634  -0.000  -0.000   0.039   0.000   2.607   0.000   0.000   0.087  -0.000   0.000   0.263   0.000  -0.000  -0.019
  0.000  -0.000  -3.040   0.000  -0.000  -0.000   0.000   3.241  -0.000   0.000  -0.851   0.081  -0.000   0.420   0.000  -0.000
  0.039  -0.000   0.000  -2.634  -0.000   0.087   0.000  -0.000   2.607   0.000   0.000   0.000  -0.000  -0.000   0.263  -0.000
  0.000   0.054  -0.000  -0.000  -1.690  -0.000   0.087   0.000   0.000   2.455  -0.000   0.000   0.057   0.000   0.000  -0.003
 -0.000   0.000   1.081  -0.000   0.000   0.000  -0.000  -0.851   0.000  -0.000   2.428  -0.506  -0.000   0.190  -0.000   0.000
  0.000  -0.000  -0.181   0.000  -0.000  -0.000   0.000   0.081   0.000   0.000  -0.506   0.129   0.000  -0.075   0.000  -0.000
 -0.000  -0.274   0.000   0.000  -0.059   0.000   0.263  -0.000  -0.000   0.057  -0.000   0.000   0.252   0.000   0.000  -0.014
  0.000  -0.000  -0.385   0.000  -0.000  -0.000   0.000   0.420  -0.000   0.000   0.190  -0.075   0.000   0.159  -0.000  -0.000
 -0.059   0.000  -0.000  -0.274  -0.000   0.057  -0.000   0.000   0.263   0.000  -0.000   0.000   0.000  -0.000   0.252  -0.000
 -0.000   0.022   0.000   0.000   0.003   0.000  -0.019  -0.000  -0.000  -0.003   0.000  -0.000  -0.014  -0.000  -0.000   0.001
 -0.000   0.000   0.018  -0.000  -0.000   0.000  -0.000  -0.023   0.000   0.000  -0.016   0.005  -0.000  -0.009   0.000   0.000
  0.003   0.000  -0.000   0.022  -0.000  -0.003  -0.000   0.000  -0.019   0.000   0.000  -0.000  -0.000   0.000  -0.014   0.000
 total augmentation occupancy for first ion, spin component:            2
  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   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
 -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  -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
  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  -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
  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   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000


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


 vacuum level on the upper side and lower side of the slab       (xc-potential included)        -0.161        -0.157
    CHARGE:  cpu time      0.3562: real time      0.3564
    FORLOC:  cpu time      0.0068: real time      0.0069
    FORNL :  cpu time      2.7644: real time      2.7647
    STRESS:  cpu time      4.4218: real time      4.4225
    FORCOR:  cpu time      0.0572: real time      0.0573
    FORHAR:  cpu time      0.0088: real time      0.0088
    MIXING:  cpu time      0.1213: real time      0.1213
    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   250.55685   250.55685   250.55685
  Ewald   34987.80151 34987.80152-41650.67122    -0.00000    -0.00001    -0.00000
  Hartree 36808.68712 36808.68712-36277.39016    -0.00000    -0.00000     0.00000
  E(xc)    -529.41630  -529.41630  -536.40116     0.00000    -0.00000     0.00000
  Local  -73902.96659-73902.96653 75686.90778    -0.00006     0.00001    -0.00000
  n-local    43.48096    43.48095    42.11247     0.00000     0.00000     0.00000
  augment   614.86015   614.86008   664.64904     0.00005     0.00000     0.00000
  Kinetic  1705.42539  1705.42539  1830.32998    -0.00001     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.57092   -21.57091    10.09357    -0.00001    -0.00000     0.00000
  in kB     -63.26059   -63.26054    29.60120    -0.00003    -0.00000     0.00001
  external pressure =      -32.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      546.32
      direct lattice vectors                 reciprocal lattice vectors
     5.543717165  0.000000000  0.000000000     0.180384383 -0.104144972  0.000000000
     2.771858582  4.800999896  0.000000000     0.000000000  0.208289944  0.000000000
     0.000000000  0.000000000 20.526426110     0.000000000  0.000000000  0.048717687

  length of vectors
     5.543717165  5.543717165 20.526426110     0.208289944  0.208289944  0.048717687


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.486E-03 0.141E-03 0.179E+04   -.388E-06 0.268E-07 -.179E+04   -.134E-05 -.543E-05 -.123E+01   0.493E-03 -.139E-03 -.732E-02
   0.486E-03 -.239E-03 0.179E+04   0.388E-06 0.772E-06 -.179E+04   0.213E-05 -.442E-05 -.123E+01   -.493E-03 0.245E-03 -.773E-02
   -.331E-03 0.329E-03 0.179E+04   0.645E-06 -.174E-06 -.179E+04   0.136E-05 0.588E-05 -.123E+01   0.333E-03 -.337E-03 -.741E-02
   0.329E-03 -.232E-03 0.179E+04   -.645E-06 -.617E-06 -.179E+04   -.993E-06 0.419E-05 -.123E+01   -.332E-03 0.232E-03 -.803E-02
   0.203E-03 -.325E-03 -.175E+02   -.810E-05 -.119E-04 0.176E+02   -.505E-05 0.217E-06 0.107E+01   -.196E-03 0.342E-03 -.111E-01
   -.202E-03 -.183E-03 -.175E+02   0.815E-05 -.630E-05 0.176E+02   0.462E-05 0.399E-06 0.107E+01   0.196E-03 0.191E-03 -.109E-01
   0.124E-03 0.136E-03 -.175E+02   0.410E-05 0.153E-04 0.176E+02   0.439E-06 0.268E-05 0.107E+01   -.131E-03 -.153E-03 -.113E-01
   -.123E-03 0.369E-03 -.175E+02   -.414E-05 0.597E-05 0.176E+02   -.184E-05 -.186E-05 0.107E+01   0.131E-03 -.380E-03 -.111E-01
   -.286E-03 0.942E-04 -.177E+04   0.219E-04 0.102E-03 0.177E+04   0.197E-05 0.318E-05 0.600E+00   0.267E-03 -.195E-03 -.269E-02
   0.288E-03 -.343E-03 -.177E+04   -.217E-04 0.806E-04 0.177E+04   -.112E-05 -.127E-05 0.600E+00   -.268E-03 0.266E-03 -.323E-02
   -.384E-03 0.293E-03 -.177E+04   -.153E-04 -.105E-03 0.177E+04   -.236E-05 -.315E-05 0.600E+00   0.401E-03 -.190E-03 -.294E-02
   0.386E-03 -.417E-04 -.177E+04   0.151E-04 -.803E-04 0.177E+04   0.612E-06 0.584E-06 0.600E+00   -.402E-03 0.121E-03 -.319E-02
 -----------------------------------------------------------------------------------------------
   0.280E-05 -.257E-05 -.168E+01   -.142E-13 0.839E-15 0.205E-11   -.158E-05 0.100E-05 0.176E+01   -.149E-05 0.235E-05 -.869E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000004     -0.000004     -1.131546
      4.15779      0.80017      8.00000        -0.000004      0.000002     -1.131559
      2.77186      3.20067      8.00000         0.000004     -0.000002     -1.131463
      5.54372      3.20067      8.00000        -0.000005      0.000003     -1.131438
      5.54372      1.60033     10.26321        -0.000007      0.000005      1.130614
      2.77186      1.60033     10.26321         0.000007      0.000001      1.130606
      6.92965      4.00083     10.26321        -0.000003      0.000000      1.130601
      4.15779      4.00083     10.26321         0.000002     -0.000007      1.130597
      2.77186      4.80100     12.68658         0.000004      0.000004      0.000865
      5.54372      4.80100     12.68658        -0.000003      0.000002      0.000866
      6.92965      2.40050     12.68658        -0.000001     -0.000005      0.000939
      4.15779      2.40050     12.68658        -0.000000     -0.000001      0.000917
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.002320


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -70.52254493 eV

  energy  without entropy=      -70.49165635  energy(sigma->0) =      -70.50710064
 d Force = 0.4751619E-03[ 0.237E-04, 0.927E-03]  d Energy = 0.4734232E-03 0.174E-05
 d Force = 0.4671466E+02[ 0.467E+02, 0.467E+02]  d Ewald  = 0.4671467E+02-0.451E-05
 


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


    POTLOK:  cpu time      2.8921: real time      2.8929


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




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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     94.4944: real time     94.5405
 vacuum level on the upper side and lower side of the slab         5.489         5.490
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   519494. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      11326. kBytes
   fftplans                                :      77276. kBytes
   grid                                    :     185996. kBytes
   one-center                              :        373. kBytes
   wavefun                                 :     214523. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      537.506
                            User time (sec):      532.471
                          System time (sec):        5.036
                         Elapsed time (sec):      537.854
  
                   Maximum memory used (kb):     2040964.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2330927
                          Major page faults:            0
                 Voluntary context switches:        16199
