 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  15:19:49
 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-O-fcc 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 1.0
   NBANDS = 112
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = .5 .5 .5

 POTCAR:    PAW_PBE Pt 04Feb2005                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 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
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
  PAW_PBE Pt 04Feb2005                  :
 energy of atom  1       EATOM= -729.1176
 kinetic energy error for atom=    0.0032 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Pt O
  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-  13 2.06  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-  13 2.06  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-  13 2.06   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
  13  0.167  0.167  0.674-   9 2.06  10 2.06  11 2.06
 

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
     0.166666667  0.166666667  0.673591498

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13

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

 
 
 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 =     13
   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   1
   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-O-fcc small OER teaching             
 POSCAR =  Pt O                                    

 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  =  605.4 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.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 16.00
  Ionic Valenz
   ZVAL   =  10.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     126.0000    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.               =      42.02       283.60
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.003960  1.897209 13.713791  1.007935
  Thomas-Fermi vector in A             =   2.136545
 
 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            49
 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
   0.16666667  0.16666667  0.67359150
 
 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
   1.38592929  0.80016665 13.82642611
 


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


 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   546547. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      20057. kBytes
   fftplans                                :      77276. kBytes
   grid                                    :     204172. kBytes
   one-center                              :        404. kBytes
   wavefun                                 :     214638. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 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     126.0000000 magnetization       1.0000000
 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      0.0101: real time      0.0101


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




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


    POTLOK:  cpu time      0.1487: real time      0.1488
    SETDIJ:  cpu time      2.1724: real time      2.1727
     EDDAV:  cpu time      2.4976: real time      2.4981
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8195: real time      4.8204

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8071857E+03  (-0.5370606E+04)
 number of electron     126.0000000 magnetization       1.0000000
 augmentation part      126.0000000 magnetization       1.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000025 electrons x Angstroem
 Tr[quadrupol]      -650.460660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000177 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.42615516
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40594.23875790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.92681904
  PAW double counting   =      8699.88844896    -8362.28345632
  entropy T*S    EENTRO =        -0.00909091
  eigenvalues    EBANDS =       516.37392628
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       807.18568791 eV

  energy without entropy =      807.19477882  energy(sigma->0) =      807.19023337


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




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


     EDDAV:  cpu time      2.4820: real time      2.4825
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.4828: real time      2.4833

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.8455703E+03  (-0.7583554E+03)
 number of electron     126.0000000 magnetization       1.0000000
 augmentation part      126.0000000 magnetization       1.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000025 electrons x Angstroem
 Tr[quadrupol]      -650.460660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000177 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.42615516
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40594.23875790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.92681904
  PAW double counting   =      8699.88844896    -8362.28345632
  entropy T*S    EENTRO =        -0.01783942
  eigenvalues    EBANDS =      -329.18766951
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -38.38465639 eV

  energy without entropy =      -38.36681697  energy(sigma->0) =      -38.37573668


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




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


     EDDAV:  cpu time      2.4855: real time      2.4860
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      2.4863: real time      2.4867

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.4289978E+02  (-0.4138271E+02)
 number of electron     126.0000000 magnetization       1.0000000
 augmentation part      126.0000000 magnetization       1.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000025 electrons x Angstroem
 Tr[quadrupol]      -650.460660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000177 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.42615516
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40594.23875790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.92681904
  PAW double counting   =      8699.88844896    -8362.28345632
  entropy T*S    EENTRO =        -0.02464485
  eigenvalues    EBANDS =      -372.08064673
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.28443903 eV

  energy without entropy =      -81.25979418  energy(sigma->0) =      -81.27211661


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




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


     EDDAV:  cpu time      2.4745: real time      2.4748
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.4753: real time      2.4756

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.6090465E+00  (-0.6083252E+00)
 number of electron     126.0000000 magnetization       1.0000000
 augmentation part      126.0000000 magnetization       1.0000000

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000025 electrons x Angstroem
 Tr[quadrupol]      -650.460660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000177 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.42615516
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40594.23875790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.92681904
  PAW double counting   =      8699.88844896    -8362.28345632
  entropy T*S    EENTRO =        -0.02482063
  eigenvalues    EBANDS =      -372.68951743
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.89348552 eV

  energy without entropy =      -81.86866489  energy(sigma->0) =      -81.88107520


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




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


     EDDAV:  cpu time      2.5125: real time      2.5129
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3523: real time      0.3523
    MIXING:  cpu time      0.1026: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time      2.9681: real time      2.9686

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.1792922E-01  (-0.1792870E-01)
 number of electron     126.0000007 magnetization       0.8817088
 augmentation part       35.4031105 magnetization       0.8304356

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000025 electrons x Angstroem
 Tr[quadrupol]      -650.460660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.000177 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40950E+01    rms(broyden)= 0.40949E+01
  rms(prec ) = 0.41764E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.42615516
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40594.23875790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.92681904
  PAW double counting   =      8699.88844896    -8362.28345632
  entropy T*S    EENTRO =        -0.02482774
  eigenvalues    EBANDS =      -372.70743954
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.91141474 eV

  energy without entropy =      -81.88658700  energy(sigma->0) =      -81.89900087


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




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


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.9133: real time      2.9140
     EDDAV:  cpu time      2.4299: real time      2.4307
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3060: real time      0.3061
    MIXING:  cpu time      0.1042: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time      5.8650: real time      5.8667

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.3296160E+01  (-0.2464336E+01)
 number of electron     126.0000011 magnetization       0.8343822
 augmentation part       37.6029877 magnetization       0.6162381

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.200458 electrons x Angstroem
 Tr[quadrupol]      -648.761959

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.006655 eV
 added-field ion interaction          1.419505 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34981E+01    rms(broyden)= 0.34981E+01
  rms(prec ) = 0.38327E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  0.8000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.83882863
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40460.07467547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        67.36043908
  PAW double counting   =      9670.70010411    -9351.57568010
  entropy T*S    EENTRO =        -0.05174968
  eigenvalues    EBANDS =      -484.91416445
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.61525429 eV

  energy without entropy =      -78.56350461  energy(sigma->0) =      -78.58937945


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




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


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.9105: real time      2.9111
     EDDAV:  cpu time      2.5032: real time      2.5045
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3076: real time      0.3076
    MIXING:  cpu time      0.1056: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time      5.9385: real time      5.9405

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.2040365E+02  (-0.5016060E+01)
 number of electron     126.0000012 magnetization       0.7694539
 augmentation part       36.7899269 magnetization       0.6582076

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.856215 electrons x Angstroem
 Tr[quadrupol]      -649.790606

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.121410 eV
 added-field ion interaction         -6.063114 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42608E+01    rms(broyden)= 0.42608E+01
  rms(prec ) = 0.56562E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7561
  1.2885  0.2237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       262.24145318
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40489.10157038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        66.42015249
  PAW double counting   =     10154.38331616    -9839.48053287
  entropy T*S    EENTRO =        -0.02195607
  eigenvalues    EBANDS =      -463.56141118
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -99.01890508 eV

  energy without entropy =      -98.99694901  energy(sigma->0) =      -99.00792705


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




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


    POTLOK:  cpu time      0.1142: real time      0.1144
    SETDIJ:  cpu time      2.9134: real time      2.9141
     EDDAV:  cpu time      2.5570: real time      2.5576
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3129: real time      0.3130
    MIXING:  cpu time      0.1072: real time      0.1072
    --------------------------------------------
      LOOP:  cpu time      6.0055: real time      6.0070

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.1649854E+02  (-0.4800687E+01)
 number of electron     126.0000008 magnetization       0.6793086
 augmentation part       37.7491084 magnetization       0.5232091

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.313454 electrons x Angstroem
 Tr[quadrupol]      -650.681319

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.016272 eV
 added-field ion interaction          2.219664 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25282E+01    rms(broyden)= 0.25281E+01
  rms(prec ) = 0.30245E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8519
  1.8892  0.4896  0.1769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       270.62936985
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40482.35264844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.40341184
  PAW double counting   =     10709.77027097   -10400.81733094
  entropy T*S    EENTRO =        -0.02411029
  eigenvalues    EBANDS =      -455.23097155
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.52036496 eV

  energy without entropy =      -82.49625466  energy(sigma->0) =      -82.50830981


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




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


    POTLOK:  cpu time      0.1145: real time      0.1145
    SETDIJ:  cpu time      2.9069: real time      2.9078
     EDDAV:  cpu time      2.3794: real time      2.3800
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3169: real time      0.3170
    MIXING:  cpu time      0.1092: real time      0.1092
    --------------------------------------------
      LOOP:  cpu time      5.8277: real time      5.8293

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.4804081E+01  (-0.1731999E+01)
 number of electron     126.0000010 magnetization       0.6250117
 augmentation part       38.0649376 magnetization       0.4848585

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.001999 electrons x Angstroem
 Tr[quadrupol]      -649.331224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.014157 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17414E+01    rms(broyden)= 0.17413E+01
  rms(prec ) = 0.19198E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8287
  2.1543  0.6491  0.3383  0.1733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.44013473
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40440.91328748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.39875483
  PAW double counting   =     11321.24539269   -11017.84876944
  entropy T*S    EENTRO =        -0.02832402
  eigenvalues    EBANDS =      -484.11182878
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -77.71628386 eV

  energy without entropy =      -77.68795985  energy(sigma->0) =      -77.70212186


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




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


    POTLOK:  cpu time      0.1141: real time      0.1141
    SETDIJ:  cpu time      2.9097: real time      2.9105
     EDDAV:  cpu time      2.4096: real time      2.4100
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3058: real time      0.3059
    MIXING:  cpu time      0.1093: real time      0.1093
    --------------------------------------------
      LOOP:  cpu time      5.8492: real time      5.8507

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.2083199E+01  (-0.4905718E+00)
 number of electron     126.0000010 magnetization       0.5886144
 augmentation part       37.9307835 magnetization       0.4985303

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.055756 electrons x Angstroem
 Tr[quadrupol]      -649.554537

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000515 eV
 added-field ion interaction          0.394825 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67651E+00    rms(broyden)= 0.67649E+00
  rms(prec ) = 0.73104E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.1185  0.7427  0.4250  0.4250  0.1721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.82028799
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40447.64542601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.47201766
  PAW double counting   =     11533.07566553   -11230.60174346
  entropy T*S    EENTRO =        -0.02055336
  eigenvalues    EBANDS =      -474.83497636
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.63308442 eV

  energy without entropy =      -75.61253106  energy(sigma->0) =      -75.62280774


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




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


    POTLOK:  cpu time      0.1141: real time      0.1142
    SETDIJ:  cpu time      2.9078: real time      2.9087
     EDDAV:  cpu time      2.3792: real time      2.3797
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3055: real time      0.3055
    MIXING:  cpu time      0.0998: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time      5.8072: real time      5.8087

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.9601203E-01  (-0.1179719E+00)
 number of electron     126.0000010 magnetization       0.5677902
 augmentation part       37.9272242 magnetization       0.4813832

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.064851 electrons x Angstroem
 Tr[quadrupol]      -649.479879

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000697 eV
 added-field ion interaction          0.459229 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66125E+00    rms(broyden)= 0.66124E+00
  rms(prec ) = 0.70348E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6986
  2.0952  0.6065  0.6065  0.4433  0.1727  0.2676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.88451089
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40447.81461567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.51172480
  PAW double counting   =     11495.27579371   -11192.43283505
  entropy T*S    EENTRO =        -0.01868062
  eigenvalues    EBANDS =      -475.04461405
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.53707239 eV

  energy without entropy =      -75.51839177  energy(sigma->0) =      -75.52773208


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




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


    POTLOK:  cpu time      0.1007: real time      0.1008
    SETDIJ:  cpu time      2.9033: real time      2.9038
     EDDAV:  cpu time      2.3338: real time      2.3351
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3068: real time      0.3068
    MIXING:  cpu time      0.1007: real time      0.1007
    --------------------------------------------
      LOOP:  cpu time      5.7461: real time      5.7481

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1747353E+00  (-0.8098336E-01)
 number of electron     126.0000010 magnetization       0.5456821
 augmentation part       37.8573624 magnetization       0.4549649

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.044489 electrons x Angstroem
 Tr[quadrupol]      -649.615896

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000328 eV
 added-field ion interaction          0.315037 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39420E+00    rms(broyden)= 0.39420E+00
  rms(prec ) = 0.41864E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6836
  2.0396  0.7016  0.7016  0.1722  0.4280  0.4280  0.3144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.74068732
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40452.25996709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.49993778
  PAW double counting   =     11464.60054568   -11161.53406000
  entropy T*S    EENTRO =        -0.01412676
  eigenvalues    EBANDS =      -470.49699759
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.36233707 eV

  energy without entropy =      -75.34821031  energy(sigma->0) =      -75.35527369


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




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


    POTLOK:  cpu time      0.0999: real time      0.0999
    SETDIJ:  cpu time      2.9072: real time      2.9080
     EDDAV:  cpu time      2.3102: real time      2.3110
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3067: real time      0.3068
    MIXING:  cpu time      0.1022: real time      0.1022
    --------------------------------------------
      LOOP:  cpu time      5.7272: real time      5.7288

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.6688104E-02  (-0.1884002E-01)
 number of electron     126.0000010 magnetization       0.4808652
 augmentation part       37.8358381 magnetization       0.3551842

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.037152 electrons x Angstroem
 Tr[quadrupol]      -649.579139

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000229 eV
 added-field ion interaction          0.263086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36330E+00    rms(broyden)= 0.36330E+00
  rms(prec ) = 0.37026E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  2.0689  1.2118  1.2118  0.1722  0.4830  0.4034  0.4034  0.2612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.68883576
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40451.59006413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.48372791
  PAW double counting   =     11422.70102413   -11119.41614041
  entropy T*S    EENTRO =        -0.02117835
  eigenvalues    EBANDS =      -471.30349748
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.35564896 eV

  energy without entropy =      -75.33447061  energy(sigma->0) =      -75.34505979


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




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


    POTLOK:  cpu time      0.0998: real time      0.0999
    SETDIJ:  cpu time      2.9015: real time      2.9023
     EDDAV:  cpu time      2.4033: real time      2.4044
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3168: real time      0.3171
    MIXING:  cpu time      0.1041: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time      5.8264: real time      5.8286

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.1128940E+00  (-0.8946078E-02)
 number of electron     126.0000010 magnetization       0.4188494
 augmentation part       37.8396661 magnetization       0.2690364

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010198 electrons x Angstroem
 Tr[quadrupol]      -649.552393

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.072217 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23327E+00    rms(broyden)= 0.23327E+00
  rms(prec ) = 0.26306E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8806
  2.1761  2.1761  1.1632  0.6377  0.1723  0.4525  0.4525  0.4250  0.2701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49817742
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40451.77487639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.47172790
  PAW double counting   =     11338.48662913   -11035.05948436
  entropy T*S    EENTRO =        -0.02220735
  eigenvalues    EBANDS =      -471.17015296
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.46854301 eV

  energy without entropy =      -75.44633566  energy(sigma->0) =      -75.45743933


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




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


    POTLOK:  cpu time      0.1016: real time      0.1016
    SETDIJ:  cpu time      2.9106: real time      2.9112
     EDDAV:  cpu time      2.3480: real time      2.3485
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3086: real time      0.3087
    MIXING:  cpu time      0.1058: real time      0.1059
    --------------------------------------------
      LOOP:  cpu time      5.7755: real time      5.7768

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1000437E+00  (-0.5914037E-02)
 number of electron     126.0000010 magnetization       0.4120973
 augmentation part       37.8050215 magnetization       0.2456167

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.018487 electrons x Angstroem
 Tr[quadrupol]      -649.560818

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000057 eV
 added-field ion interaction          0.130915 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14906E+00    rms(broyden)= 0.14906E+00
  rms(prec ) = 0.15706E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8462
  2.0583  2.0583  1.1972  0.6958  0.6958  0.1723  0.4485  0.4485  0.4202  0.2672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.55683640
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40453.20218258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.46986147
  PAW double counting   =     11266.01318128   -10962.14231578
  entropy T*S    EENTRO =        -0.02357964
  eigenvalues    EBANDS =      -470.34203143
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.56858668 eV

  energy without entropy =      -75.54500704  energy(sigma->0) =      -75.55679686


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




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


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.9061: real time      2.9068
     EDDAV:  cpu time      2.3383: real time      2.3389
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3128: real time      0.3127
    MIXING:  cpu time      0.1171: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time      5.7756: real time      5.7770

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1266605E-02  (-0.7654560E-03)
 number of electron     126.0000010 magnetization       0.4052318
 augmentation part       37.8078875 magnetization       0.2443263

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014811 electrons x Angstroem
 Tr[quadrupol]      -649.567490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000036 eV
 added-field ion interaction          0.104879 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83429E-01    rms(broyden)= 0.83428E-01
  rms(prec ) = 0.87240E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8240
  2.1343  1.9051  1.0714  0.7747  0.7747  0.6607  0.1723  0.4409  0.4409  0.4201
  0.2688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53082055
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40453.33143416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.45545503
  PAW double counting   =     11292.80963312   -10989.06971503
  entropy T*S    EENTRO =        -0.02074187
  eigenvalues    EBANDS =      -470.04551453
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.56985328 eV

  energy without entropy =      -75.54911142  energy(sigma->0) =      -75.55948235


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




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


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.9024: real time      2.9032
     EDDAV:  cpu time      2.3736: real time      2.3742
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3097: real time      0.3103
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      5.8180: real time      5.8201

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1903473E-01  (-0.2366371E-03)
 number of electron     126.0000010 magnetization       0.3946042
 augmentation part       37.8076794 magnetization       0.2265849

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015137 electrons x Angstroem
 Tr[quadrupol]      -649.570714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000038 eV
 added-field ion interaction          0.107193 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59762E-01    rms(broyden)= 0.59762E-01
  rms(prec ) = 0.62229E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8588
  2.0673  2.0293  1.1169  1.1169  0.8515  0.8515  0.1723  0.4492  0.4492  0.4667
  0.4667  0.2683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53313299
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40453.35036418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.43255592
  PAW double counting   =     11306.30639999   -11002.59230369
  entropy T*S    EENTRO =        -0.01936207
  eigenvalues    EBANDS =      -470.00059056
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.58888801 eV

  energy without entropy =      -75.56952593  energy(sigma->0) =      -75.57920697


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




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


    POTLOK:  cpu time      0.1124: real time      0.1124
    SETDIJ:  cpu time      2.8973: real time      2.8981
     EDDAV:  cpu time      2.3690: real time      2.3698
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3081: real time      0.3081
    MIXING:  cpu time      0.1206: real time      0.1206
    --------------------------------------------
      LOOP:  cpu time      5.8082: real time      5.8100

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2909131E-01  (-0.2197283E-03)
 number of electron     126.0000010 magnetization       0.3918795
 augmentation part       37.8043842 magnetization       0.2125964

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013079 electrons x Angstroem
 Tr[quadrupol]      -649.578644

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000028 eV
 added-field ion interaction          0.092615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33363E-01    rms(broyden)= 0.33363E-01
  rms(prec ) = 0.34895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9182
  2.0894  2.0894  1.4463  1.4463  0.9684  0.8473  0.8473  0.1723  0.2684  0.4626
  0.4626  0.4180  0.4180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51856431
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40453.42681462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.40018536
  PAW double counting   =     11316.18697227   -11012.46764648
  entropy T*S    EENTRO =        -0.01674858
  eigenvalues    EBANDS =      -469.91413517
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.61797931 eV

  energy without entropy =      -75.60123074  energy(sigma->0) =      -75.60960502


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




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


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      2.8944: real time      2.8952
     EDDAV:  cpu time      2.3677: real time      2.3682
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3069: real time      0.3070
    MIXING:  cpu time      0.1225: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      5.8039: real time      5.8054

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.2133100E-01  (-0.1139908E-03)
 number of electron     126.0000010 magnetization       0.3928947
 augmentation part       37.8051042 magnetization       0.2066574

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008449 electrons x Angstroem
 Tr[quadrupol]      -649.576140

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.059830 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21057E-01    rms(broyden)= 0.21057E-01
  rms(prec ) = 0.21638E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9684
  2.6830  2.1884  1.5784  1.5784  0.9569  0.9569  0.1723  0.7084  0.7084  0.2684
  0.4584  0.4584  0.4208  0.4208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48579596
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40453.26318767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.38456967
  PAW double counting   =     11315.65242938   -11011.92294048
  entropy T*S    EENTRO =        -0.01531946
  eigenvalues    EBANDS =      -470.06230132
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.63931032 eV

  energy without entropy =      -75.62399085  energy(sigma->0) =      -75.63165059


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




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


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.8900: real time      2.8909
     EDDAV:  cpu time      2.3466: real time      2.3470
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3068: real time      0.3068
    MIXING:  cpu time      0.1247: real time      0.1247
    --------------------------------------------
      LOOP:  cpu time      5.7811: real time      5.7826

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1863644E-01  (-0.1045490E-03)
 number of electron     126.0000010 magnetization       0.3971972
 augmentation part       37.8048715 magnetization       0.2072046

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006950 electrons x Angstroem
 Tr[quadrupol]      -649.569958

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.049216 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14291E-01    rms(broyden)= 0.14291E-01
  rms(prec ) = 0.14894E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9801
  2.9900  1.8190  1.4500  1.4500  1.4787  1.2642  0.7432  0.7432  0.1723  0.2684
  0.5713  0.4536  0.4536  0.4221  0.4221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.47518625
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40453.00304044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.37343329
  PAW double counting   =     11313.78247110   -11010.02663126
  entropy T*S    EENTRO =        -0.01463109
  eigenvalues    EBANDS =      -470.34637821
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.65794676 eV

  energy without entropy =      -75.64331567  energy(sigma->0) =      -75.65063121


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




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


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.9005: real time      2.9013
     EDDAV:  cpu time      2.4125: real time      2.4130
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3166: real time      0.3166
    MIXING:  cpu time      0.1167: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time      5.8589: real time      5.8603

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.1227875E-01  (-0.6643247E-04)
 number of electron     126.0000010 magnetization       0.4042672
 augmentation part       37.8045257 magnetization       0.2123783

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005366 electrons x Angstroem
 Tr[quadrupol]      -649.564799

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.037995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11749E-01    rms(broyden)= 0.11749E-01
  rms(prec ) = 0.12282E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0017
  3.0167  2.1474  2.1474  1.3916  1.3916  1.1193  0.7650  0.7650  0.1723  0.6237
  0.2684  0.4508  0.4508  0.4929  0.4120  0.4120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46396853
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40452.75409934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.36161041
  PAW double counting   =     11316.45412059   -11012.69626237
  entropy T*S    EENTRO =        -0.01440768
  eigenvalues    EBANDS =      -470.58679923
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.67022551 eV

  energy without entropy =      -75.65581782  energy(sigma->0) =      -75.66302167


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




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


    POTLOK:  cpu time      0.0889: real time      0.0891
    SETDIJ:  cpu time      2.9009: real time      2.9016
     EDDAV:  cpu time      2.4067: real time      2.4078
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3181: real time      0.3181
    MIXING:  cpu time      0.1186: real time      0.1186
    --------------------------------------------
      LOOP:  cpu time      5.8340: real time      5.8361

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.9592069E-02  (-0.6427147E-04)
 number of electron     126.0000010 magnetization       0.4128474
 augmentation part       37.8043737 magnetization       0.2194532

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.003017 electrons x Angstroem
 Tr[quadrupol]      -649.558579

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction          0.021366 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10192E-01    rms(broyden)= 0.10192E-01
  rms(prec ) = 0.10557E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0536
  3.3082  2.7695  2.0750  1.4929  1.4929  1.2347  0.8754  0.7532  0.7532  0.1723
  0.6019  0.2684  0.4568  0.4568  0.4209  0.4209  0.3582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.44734231
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40452.46414362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.35003362
  PAW double counting   =     11319.35353965   -11015.59926029
  entropy T*S    EENTRO =        -0.01441055
  eigenvalues    EBANDS =      -470.85456230
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.67981758 eV

  energy without entropy =      -75.66540703  energy(sigma->0) =      -75.67261230


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




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


    POTLOK:  cpu time      0.0886: real time      0.0887
    SETDIJ:  cpu time      2.8997: real time      2.9013
     EDDAV:  cpu time      2.3839: real time      2.3845
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3203: real time      0.3203
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      5.8150: real time      5.8174

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.9615561E-02  (-0.5967677E-04)
 number of electron     126.0000010 magnetization       0.4194583
 augmentation part       37.8043109 magnetization       0.2236042

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.000295 electrons x Angstroem
 Tr[quadrupol]      -649.549221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction          0.002091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79543E-02    rms(broyden)= 0.79543E-02
  rms(prec ) = 0.85801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1146
  4.7491  2.5008  1.7488  1.7488  1.3506  1.3506  1.0019  1.0019  0.7136  0.7136
  0.1723  0.6399  0.2684  0.4560  0.4560  0.4187  0.4187  0.3541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.42806902
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40452.08764025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.34034212
  PAW double counting   =     11318.39052969   -11014.62584581
  entropy T*S    EENTRO =        -0.01436004
  eigenvalues    EBANDS =      -471.22217147
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.68943314 eV

  energy without entropy =      -75.67507310  energy(sigma->0) =      -75.68225312


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




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


    POTLOK:  cpu time      0.0883: real time      0.0884
    SETDIJ:  cpu time      2.9007: real time      2.9016
     EDDAV:  cpu time      2.3993: real time      2.3998
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3165: real time      0.3167
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      5.8285: real time      5.8302

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1416528E-01  (-0.5117687E-04)
 number of electron     126.0000010 magnetization       0.4259164
 augmentation part       37.8041987 magnetization       0.2263003

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.001489 electrons x Angstroem
 Tr[quadrupol]      -649.537039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.010546 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74020E-02    rms(broyden)= 0.74020E-02
  rms(prec ) = 0.76809E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1729
  5.5958  2.4409  1.9277  1.9277  1.3857  1.3857  1.3400  0.9113  0.7495  0.7495
  0.1723  0.6631  0.6631  0.2684  0.4555  0.4555  0.4188  0.4188  0.3553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.41543133
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40451.65864322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.32905949
  PAW double counting   =     11315.55065481   -11011.76975285
  entropy T*S    EENTRO =        -0.01415836
  eigenvalues    EBANDS =      -471.65783321
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.70359842 eV

  energy without entropy =      -75.68944006  energy(sigma->0) =      -75.69651924


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




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


    POTLOK:  cpu time      0.0884: real time      0.0885
    SETDIJ:  cpu time      2.8966: real time      2.8972
     EDDAV:  cpu time      2.3788: real time      2.3792
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3181: real time      0.3182
    MIXING:  cpu time      0.1254: real time      0.1254
    --------------------------------------------
      LOOP:  cpu time      5.8081: real time      5.8094

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1668600E-01  (-0.2156007E-04)
 number of electron     126.0000010 magnetization       0.4289080
 augmentation part       37.8044907 magnetization       0.2277712

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.002870 electrons x Angstroem
 Tr[quadrupol]      -649.526038

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.020322 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42748E-02    rms(broyden)= 0.42748E-02
  rms(prec ) = 0.44480E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2457
  6.7856  2.8529  2.3289  1.5405  1.5405  1.3966  1.3966  0.8487  0.8487  0.7658
  0.7658  0.1723  0.6910  0.6075  0.2684  0.4560  0.4560  0.4189  0.4189  0.3552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.40565485
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40451.29421553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.31146862
  PAW double counting   =     11315.44531030   -11011.66792736
  entropy T*S    EENTRO =        -0.01434510
  eigenvalues    EBANDS =      -472.00787381
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.72028442 eV

  energy without entropy =      -75.70593932  energy(sigma->0) =      -75.71311187


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




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


    POTLOK:  cpu time      0.1098: real time      0.1099
    SETDIJ:  cpu time      2.8898: real time      2.8904
     EDDAV:  cpu time      2.3825: real time      2.3831
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3109: real time      0.3110
    MIXING:  cpu time      0.1283: real time      0.1283
    --------------------------------------------
      LOOP:  cpu time      5.8221: real time      5.8235

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.3398010E-02  (-0.4936774E-05)
 number of electron     126.0000010 magnetization       0.4304934
 augmentation part       37.8046785 magnetization       0.2289321

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.003493 electrons x Angstroem
 Tr[quadrupol]      -649.520151

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction         -0.024734 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27192E-02    rms(broyden)= 0.27192E-02
  rms(prec ) = 0.30784E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2946
  7.9947  3.1072  2.2887  1.8836  1.4325  1.4325  1.2013  0.9791  0.9791  0.7744
  0.7744  0.1723  0.7153  0.6608  0.2684  0.4560  0.4560  0.4194  0.4194  0.3548
  0.4169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.40124168
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40451.11541929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.30675082
  PAW double counting   =     11315.74359665   -11011.96949595
  entropy T*S    EENTRO =        -0.01443769
  eigenvalues    EBANDS =      -472.17756225
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.72368243 eV

  energy without entropy =      -75.70924474  energy(sigma->0) =      -75.71646359


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




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


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.8862: real time      2.8873
     EDDAV:  cpu time      2.3293: real time      2.3298
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3108: real time      0.3108
    MIXING:  cpu time      0.1308: real time      0.1308
    --------------------------------------------
      LOOP:  cpu time      5.7687: real time      5.7704

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1026826E-02  (-0.2024128E-05)
 number of electron     126.0000010 magnetization       0.4312068
 augmentation part       37.8047417 magnetization       0.2292199

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.003801 electrons x Angstroem
 Tr[quadrupol]      -649.515472

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction         -0.026914 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17394E-02    rms(broyden)= 0.17394E-02
  rms(prec ) = 0.19212E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3182
  8.4610  3.1877  2.2826  2.2331  1.5126  1.5126  1.0728  1.0728  0.9671  0.9146
  0.7868  0.7868  0.1723  0.6357  0.6357  0.2684  0.4556  0.4556  0.4186  0.4186
  0.3547  0.3946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39906208
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40450.98795134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.30501968
  PAW double counting   =     11315.78066997   -11012.00717852
  entropy T*S    EENTRO =        -0.01441978
  eigenvalues    EBANDS =      -472.30155495
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.72470926 eV

  energy without entropy =      -75.71028948  energy(sigma->0) =      -75.71749937


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




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


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.8922: real time      2.8935
     EDDAV:  cpu time      2.2141: real time      2.2148
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3101: real time      0.3102
    MIXING:  cpu time      0.1341: real time      0.1341
    --------------------------------------------
      LOOP:  cpu time      5.6623: real time      5.6645

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1618081E-03  (-0.7666081E-06)
 number of electron     126.0000010 magnetization       0.4316313
 augmentation part       37.8047618 magnetization       0.2293541

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.003924 electrons x Angstroem
 Tr[quadrupol]      -649.511618

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.027786 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12941E-02    rms(broyden)= 0.12941E-02
  rms(prec ) = 0.13474E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3163
  8.5579  3.2830  2.4568  2.1253  1.5423  1.5423  1.2131  1.2131  0.9617  0.9617
  0.7859  0.7859  0.1723  0.6661  0.6661  0.2684  0.5750  0.4560  0.4560  0.4190
  0.4190  0.3547  0.3930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39818972
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40450.89663433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.30431564
  PAW double counting   =     11315.82840749   -11012.05566997
  entropy T*S    EENTRO =        -0.01438018
  eigenvalues    EBANDS =      -472.39074303
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.72487106 eV

  energy without entropy =      -75.71049089  energy(sigma->0) =      -75.71768098


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




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


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.8946: real time      2.8952
     EDDAV:  cpu time      2.0846: real time      2.0853
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3110: real time      0.3110
    MIXING:  cpu time      0.1364: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      5.5381: real time      5.5395

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.9989087E-04  (-0.2302766E-06)
 number of electron     126.0000010 magnetization       0.4320507
 augmentation part       37.8048006 magnetization       0.2297891

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004015 electrons x Angstroem
 Tr[quadrupol]      -649.508700

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.028429 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71322E-03    rms(broyden)= 0.71321E-03
  rms(prec ) = 0.75694E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3094
  8.5704  3.4212  2.4802  2.1070  1.6014  1.6014  1.3088  1.3088  0.9995  0.9136
  0.8018  0.8018  0.1723  0.7176  0.7176  0.2684  0.5912  0.5462  0.4557  0.4557
  0.4188  0.4188  0.3548  0.3919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39754658
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40450.83403404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.30374002
  PAW double counting   =     11315.99277228   -11012.22129468
  entropy T*S    EENTRO =        -0.01437144
  eigenvalues    EBANDS =      -472.45097328
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.72497095 eV

  energy without entropy =      -75.71059951  energy(sigma->0) =      -75.71778523


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




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


    POTLOK:  cpu time      0.1113: real time      0.1115
    SETDIJ:  cpu time      2.8969: real time      2.8975
     EDDAV:  cpu time      2.0445: real time      2.0454
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3112: real time      0.3113
    MIXING:  cpu time      0.1399: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      5.5047: real time      5.5065

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.1469833E-03  (-0.1347300E-06)
 number of electron     126.0000010 magnetization       0.4325378
 augmentation part       37.8048362 magnetization       0.2303718

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004104 electrons x Angstroem
 Tr[quadrupol]      -649.505325

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.029063 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32689E-03    rms(broyden)= 0.32689E-03
  rms(prec ) = 0.39352E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3282
  8.5980  3.6707  2.5933  2.2111  1.7413  1.7413  1.3689  1.3689  1.0422  0.9449
  0.9449  0.7978  0.7978  0.1723  0.6931  0.6931  0.6041  0.2684  0.4558  0.4558
  0.4189  0.4189  0.4590  0.3547  0.3898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39691191
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40450.76642226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.30315844
  PAW double counting   =     11316.12507002   -11012.35470922
  entropy T*S    EENTRO =        -0.01437366
  eigenvalues    EBANDS =      -472.51639676
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.72511794 eV

  energy without entropy =      -75.71074427  energy(sigma->0) =      -75.71793111


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




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


    POTLOK:  cpu time      0.1097: real time      0.1097
    SETDIJ:  cpu time      2.9073: real time      2.9081
     EDDAV:  cpu time      2.0462: real time      2.0469
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3186: real time      0.3187
    MIXING:  cpu time      0.1442: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      5.5269: real time      5.5285

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2056715E-03  (-0.1053888E-06)
 number of electron     126.0000010 magnetization       0.4327758
 augmentation part       37.8048646 magnetization       0.2306854

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004183 electrons x Angstroem
 Tr[quadrupol]      -649.500520

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.029624 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28889E-03    rms(broyden)= 0.28889E-03
  rms(prec ) = 0.31974E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3510
  8.6504  3.7618  3.2158  2.1156  2.1156  1.3807  1.3807  1.4902  1.2341  1.1641
  0.1723  0.7965  0.7965  0.8914  0.7453  0.7077  0.7077  0.6000  0.2684  0.4558
  0.4558  0.4189  0.4189  0.4363  0.3548  0.3896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39635158
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40450.67414036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.30254222
  PAW double counting   =     11316.16507339   -11012.39533556
  entropy T*S    EENTRO =        -0.01437398
  eigenvalues    EBANDS =      -472.60708449
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.72532361 eV

  energy without entropy =      -75.71094963  energy(sigma->0) =      -75.71813662


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




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


    POTLOK:  cpu time      0.1152: real time      0.1153
    SETDIJ:  cpu time      2.9098: real time      2.9106
     EDDAV:  cpu time      2.0067: real time      2.0073
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3203: real time      0.3204
    MIXING:  cpu time      0.1489: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      5.5017: real time      5.5034

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1144690E-03  (-0.3170418E-07)
 number of electron     126.0000010 magnetization       0.4330135
 augmentation part       37.8048721 magnetization       0.2308882

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004201 electrons x Angstroem
 Tr[quadrupol]      -649.497291

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.029749 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19964E-03    rms(broyden)= 0.19963E-03
  rms(prec ) = 0.23139E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4010
  8.6824  4.8995  3.3585  2.2323  2.2323  1.5713  1.5713  1.3595  1.3595  1.1206
  0.9059  0.9059  0.7992  0.7992  0.1723  0.7025  0.7025  0.6574  0.2684  0.5991
  0.4558  0.4558  0.4189  0.4189  0.3548  0.4347  0.3898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39622633
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40450.61547049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.30225933
  PAW double counting   =     11316.15579265   -11012.38594548
  entropy T*S    EENTRO =        -0.01436204
  eigenvalues    EBANDS =      -472.66558198
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.72543808 eV

  energy without entropy =      -75.71107604  energy(sigma->0) =      -75.71825706


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




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


    POTLOK:  cpu time      0.1139: real time      0.1139
    SETDIJ:  cpu time      2.9128: real time      2.9139
     EDDAV:  cpu time      1.9801: real time      1.9811
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3074: real time      0.3074
    MIXING:  cpu time      0.1486: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      5.4636: real time      5.4657

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6509152E-04  (-0.3352176E-07)
 number of electron     126.0000010 magnetization       0.4330701
 augmentation part       37.8048826 magnetization       0.2309317

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004198 electrons x Angstroem
 Tr[quadrupol]      -649.494122

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.029728 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21985E-03    rms(broyden)= 0.21985E-03
  rms(prec ) = 0.26132E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4205
  8.7255  5.5408  3.4504  2.2523  2.2523  1.6892  1.6892  1.3668  1.3668  1.2354
  0.9520  0.9520  0.7968  0.7968  0.1723  0.7053  0.7053  0.7403  0.2684  0.5936
  0.5936  0.4558  0.4558  0.4189  0.4189  0.3548  0.4346  0.3898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39624665
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40450.56205027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.30205487
  PAW double counting   =     11316.15268492   -11012.38281295
  entropy T*S    EENTRO =        -0.01435567
  eigenvalues    EBANDS =      -472.71891431
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.72550317 eV

  energy without entropy =      -75.71114750  energy(sigma->0) =      -75.71832533


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




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


    POTLOK:  cpu time      0.1137: real time      0.1139
    SETDIJ:  cpu time      2.9046: real time      2.9052
     EDDAV:  cpu time      1.9162: real time      1.9167
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3234: real time      0.3238
    MIXING:  cpu time      0.1554: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      5.4142: real time      5.4158

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1552657E-04  (-0.5562022E-08)
 number of electron     126.0000010 magnetization       0.4330944
 augmentation part       37.8048836 magnetization       0.2309683

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004172 electrons x Angstroem
 Tr[quadrupol]      -649.493025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.029544 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15300E-03    rms(broyden)= 0.15300E-03
  rms(prec ) = 0.18338E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4189
  8.7604  5.9200  3.5493  2.3404  2.0783  1.8029  1.8029  1.3782  1.3782  1.3630
  0.9833  0.9833  0.7969  0.7969  0.1723  0.7748  0.7201  0.7201  0.2684  0.6051
  0.6051  0.4558  0.4558  0.3548  0.4190  0.4190  0.3898  0.4379  0.4165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39643156
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40450.54683559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.30204373
  PAW double counting   =     11316.14202745   -11012.37200453
  entropy T*S    EENTRO =        -0.01435811
  eigenvalues    EBANDS =      -472.73446679
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.72551870 eV

  energy without entropy =      -75.71116058  energy(sigma->0) =      -75.71833964


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




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


    POTLOK:  cpu time      0.1214: real time      0.1214
    SETDIJ:  cpu time      2.9080: real time      2.9090
     EDDAV:  cpu time      1.9499: real time      1.9506
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3239: real time      0.3239
    MIXING:  cpu time      0.1562: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      5.4602: real time      5.4620

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.4069669E-05  (-0.3824163E-08)
 number of electron     126.0000010 magnetization       0.4331127
 augmentation part       37.8048816 magnetization       0.2310020

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004133 electrons x Angstroem
 Tr[quadrupol]      -649.492180

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.029266 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88005E-04    rms(broyden)= 0.88004E-04
  rms(prec ) = 0.11032E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4584
  8.8021  6.7012  3.7191  2.6293  2.2089  2.2089  1.3880  1.3880  1.4662  1.4662
  1.0673  0.9309  0.9309  0.8076  0.8076  0.1723  0.7546  0.7546  0.7407  0.2684
  0.6484  0.6013  0.4558  0.4558  0.4189  0.4189  0.4346  0.3898  0.3548  0.3609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39670910
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40450.53683886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.30205912
  PAW double counting   =     11316.13517323   -11012.36500270
  entropy T*S    EENTRO =        -0.01436148
  eigenvalues    EBANDS =      -472.74490477
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.72552277 eV

  energy without entropy =      -75.71116129  energy(sigma->0) =      -75.71834203


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




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


    POTLOK:  cpu time      0.1136: real time      0.1137
    SETDIJ:  cpu time      2.9114: real time      2.9119
     EDDAV:  cpu time      1.9420: real time      1.9429
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3079: real time      0.3082
    MIXING:  cpu time      0.1612: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      5.4370: real time      5.4388

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1744869E-05  (-0.5577260E-08)
 number of electron     126.0000010 magnetization       0.4331019
 augmentation part       37.8048821 magnetization       0.2310124

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004049 electrons x Angstroem
 Tr[quadrupol]      -649.490827

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.028669 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57260E-04    rms(broyden)= 0.57259E-04
  rms(prec ) = 0.77361E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4820
  8.8220  7.3788  3.7535  2.8456  2.3514  2.0895  1.7470  1.3869  1.3869  1.3549
  1.3549  0.9566  0.9566  0.1723  0.8005  0.8005  0.7390  0.7390  0.7656  0.7656
  0.2684  0.6294  0.5895  0.4558  0.4558  0.4189  0.4189  0.4346  0.3898  0.3548
  0.3589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39730634
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40450.52166870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.30206752
  PAW double counting   =     11316.13650108   -11012.36620460
  entropy T*S    EENTRO =        -0.01436631
  eigenvalues    EBANDS =      -472.76080344
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.72552451 eV

  energy without entropy =      -75.71115820  energy(sigma->0) =      -75.71834136


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




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


    POTLOK:  cpu time      0.1008: real time      0.1009
    SETDIJ:  cpu time      2.8974: real time      2.8980
     EDDAV:  cpu time      1.9406: real time      1.9410
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9395: real time      4.9406

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.3414243E-06  (-0.1155878E-08)
 number of electron     126.0000010 magnetization       0.4331019
 augmentation part       37.8048821 magnetization       0.2310124

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.003996 electrons x Angstroem
 Tr[quadrupol]      -649.490171

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.028298 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39767782
  Ewald energy   TEWEN  =     31028.37064164
  -Hartree energ DENC   =    -40450.51520537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.30206466
  PAW double counting   =     11316.13978709   -11012.36949428
  entropy T*S    EENTRO =        -0.01436847
  eigenvalues    EBANDS =      -472.76762990
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.72552485 eV

  energy without entropy =      -75.71115638  energy(sigma->0) =      -75.71834062


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7805       2 -73.8669       3 -73.8669       4 -73.8669       5 -74.2053
       6 -74.2053       7 -74.5012       8 -74.2053       9 -74.4083      10 -74.4083
      11 -74.4083      12 -73.6238      13 -76.8887
 
 
 
 E-fermi :  -0.0211     XC(G=0):  -5.4440     alpha+bet : -5.6408

 val. band max:       -0.0649510764   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0057919187   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.0707429951
 Fermi energy:        -0.0211441260

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4187      1.00000
      2      -9.4714      1.00000
      3      -7.8181      1.00000
      4      -7.3399      1.00000
      5      -7.0898      1.00000
      6      -7.0898      1.00000
      7      -6.9714      1.00000
      8      -6.8846      1.00000
      9      -6.8846      1.00000
     10      -6.8464      1.00000
     11      -6.3112      1.00000
     12      -6.2495      1.00000
     13      -6.2495      1.00000
     14      -6.1516      1.00000
     15      -6.1516      1.00000
     16      -6.0759      1.00000
     17      -5.4383      1.00000
     18      -5.4383      1.00000
     19      -4.7100      1.00000
     20      -4.2488      1.00000
     21      -4.2488      1.00000
     22      -4.1984      1.00000
     23      -4.0766      1.00000
     24      -4.0766      1.00000
     25      -3.9010      1.00000
     26      -3.8575      1.00000
     27      -3.8575      1.00000
     28      -3.4531      1.00000
     29      -3.4531      1.00000
     30      -3.3889      1.00000
     31      -3.3279      1.00000
     32      -3.3279      1.00000
     33      -3.2891      1.00000
     34      -3.1289      1.00000
     35      -3.1289      1.00000
     36      -2.9659      1.00000
     37      -2.5652      1.00000
     38      -2.5652      1.00000
     39      -2.4673      1.00000
     40      -1.8127      1.00000
     41      -1.7215      1.00000
     42      -1.7215      1.00000
     43      -1.5259      1.00000
     44      -1.5259      1.00000
     45      -1.2383      1.00000
     46      -1.2383      1.00000
     47      -0.9518      1.00000
     48      -0.9067      1.00000
     49      -0.9067      1.00000
     50      -0.4761      1.00000
     51      -0.4362      1.00000
     52      -0.4113      1.00000
     53      -0.4113      1.00000
     54      -0.2161      1.00000
     55      -0.2161      1.00000
     56      -0.1379      0.99952
     57      -0.1374      0.99950
     58      -0.0990      0.98617
     59      -0.0990      0.98617
     60      -0.0759      0.93928
     61      -0.0759      0.93927
     62       0.0632      0.00854
     63       0.2068      0.00000
     64       0.2068      0.00000
     65       0.3041      0.00000
     66       0.3409      0.00000
     67       0.3409      0.00000
     68       0.8485      0.00000
     69       1.2996      0.00000
     70       1.2996      0.00000
     71       1.7368      0.00000
     72       2.5570      0.00000
     73       2.5570      0.00000
     74       2.6886      0.00000
     75       2.7457      0.00000
     76       2.7457      0.00000
     77       4.2119      0.00000
     78       5.5030      0.00000
     79       5.8709      0.00000
     80       5.9336      0.00000
     81       5.9336      0.00000
     82       6.0004      0.00000
     83       6.4166      0.00000
     84       6.4166      0.00000
     85       6.6252      0.00000
     86       6.9010      0.00000
     87       7.2346      0.00000
     88       7.5940      0.00000
     89       7.5940      0.00000
     90       8.2965      0.00000
     91       8.8485      0.00000
     92       9.6737      0.00000
     93       9.9580      0.00000
     94       9.9580      0.00000
     95      10.8647      0.00000
     96      10.8647      0.00000
     97      11.0506      0.00000
     98      11.1192      0.00000
     99      11.1192      0.00000
    100      11.1790      0.00000
    101      11.2405      0.00000
    102      11.2405      0.00000
    103      11.3313      0.00000
    104      11.5453      0.00000
    105      12.1583      0.00000
    106      12.2445      0.00000
    107      12.2445      0.00000
    108      12.3629      0.00000
    109      12.5728      0.00000
    110      12.5993      0.00000
    111      12.5996      0.00000
    112      12.7057      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3974      1.00000
      2      -7.8804      1.00000
      3      -7.6721      1.00000
      4      -6.8759      1.00000
      5      -6.4771      1.00000
      6      -6.3582      1.00000
      7      -6.2133      1.00000
      8      -5.9981      1.00000
      9      -5.9004      1.00000
     10      -5.8341      1.00000
     11      -5.8062      1.00000
     12      -5.7163      1.00000
     13      -5.6098      1.00000
     14      -5.2724      1.00000
     15      -5.2552      1.00000
     16      -5.1410      1.00000
     17      -5.0802      1.00000
     18      -4.9283      1.00000
     19      -4.9020      1.00000
     20      -4.8007      1.00000
     21      -4.5791      1.00000
     22      -4.5161      1.00000
     23      -4.4550      1.00000
     24      -4.4406      1.00000
     25      -4.2891      1.00000
     26      -4.2400      1.00000
     27      -3.8396      1.00000
     28      -3.7719      1.00000
     29      -3.6186      1.00000
     30      -3.6114      1.00000
     31      -3.5130      1.00000
     32      -3.3392      1.00000
     33      -3.3063      1.00000
     34      -3.2099      1.00000
     35      -3.1307      1.00000
     36      -3.1048      1.00000
     37      -3.0959      1.00000
     38      -3.0716      1.00000
     39      -2.8919      1.00000
     40      -2.8842      1.00000
     41      -2.8447      1.00000
     42      -2.6606      1.00000
     43      -2.5230      1.00000
     44      -2.4413      1.00000
     45      -2.3848      1.00000
     46      -2.1322      1.00000
     47      -2.1178      1.00000
     48      -1.9690      1.00000
     49      -1.9599      1.00000
     50      -1.8400      1.00000
     51      -1.7780      1.00000
     52      -1.7380      1.00000
     53      -1.7270      1.00000
     54      -1.6064      1.00000
     55      -1.3493      1.00000
     56      -1.1971      1.00000
     57      -1.1093      1.00000
     58      -0.9984      1.00000
     59      -0.7983      1.00000
     60      -0.7830      1.00000
     61      -0.5132      1.00000
     62      -0.3148      1.00000
     63      -0.2504      1.00000
     64      -0.1150      0.99604
     65       0.0667      0.00648
     66       0.1926      0.00000
     67       0.2829      0.00000
     68       0.8890      0.00000
     69       1.8192      0.00000
     70       1.9457      0.00000
     71       2.0591      0.00000
     72       2.2776      0.00000
     73       3.1035      0.00000
     74       3.3918      0.00000
     75       4.6850      0.00000
     76       4.9697      0.00000
     77       5.3685      0.00000
     78       5.4902      0.00000
     79       6.8116      0.00000
     80       6.9758      0.00000
     81       7.2748      0.00000
     82       7.4377      0.00000
     83       7.6073      0.00000
     84       7.6505      0.00000
     85       7.8671      0.00000
     86       7.9508      0.00000
     87       8.0450      0.00000
     88       8.2967      0.00000
     89       8.4222      0.00000
     90       8.5717      0.00000
     91       9.6252      0.00000
     92       9.6361      0.00000
     93       9.7507      0.00000
     94       9.7931      0.00000
     95       9.8078      0.00000
     96       9.8802      0.00000
     97      10.1740      0.00000
     98      10.2706      0.00000
     99      10.5882      0.00000
    100      10.8122      0.00000
    101      11.0918      0.00000
    102      11.1686      0.00000
    103      11.6595      0.00000
    104      11.8352      0.00000
    105      12.0479      0.00000
    106      12.1023      0.00000
    107      12.6285      0.00000
    108      12.7081      0.00000
    109      12.8219      0.00000
    110      12.8352      0.00000
    111      12.9279      0.00000
    112      13.0468      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.3974      1.00000
      2      -7.8804      1.00000
      3      -7.6721      1.00000
      4      -6.8759      1.00000
      5      -6.4771      1.00000
      6      -6.3582      1.00000
      7      -6.2133      1.00000
      8      -5.9981      1.00000
      9      -5.9004      1.00000
     10      -5.8341      1.00000
     11      -5.8062      1.00000
     12      -5.7163      1.00000
     13      -5.6098      1.00000
     14      -5.2724      1.00000
     15      -5.2552      1.00000
     16      -5.1410      1.00000
     17      -5.0802      1.00000
     18      -4.9283      1.00000
     19      -4.9020      1.00000
     20      -4.8007      1.00000
     21      -4.5791      1.00000
     22      -4.5161      1.00000
     23      -4.4550      1.00000
     24      -4.4406      1.00000
     25      -4.2891      1.00000
     26      -4.2400      1.00000
     27      -3.8396      1.00000
     28      -3.7719      1.00000
     29      -3.6186      1.00000
     30      -3.6114      1.00000
     31      -3.5130      1.00000
     32      -3.3392      1.00000
     33      -3.3063      1.00000
     34      -3.2099      1.00000
     35      -3.1307      1.00000
     36      -3.1048      1.00000
     37      -3.0959      1.00000
     38      -3.0716      1.00000
     39      -2.8919      1.00000
     40      -2.8842      1.00000
     41      -2.8447      1.00000
     42      -2.6606      1.00000
     43      -2.5230      1.00000
     44      -2.4413      1.00000
     45      -2.3848      1.00000
     46      -2.1322      1.00000
     47      -2.1178      1.00000
     48      -1.9690      1.00000
     49      -1.9599      1.00000
     50      -1.8400      1.00000
     51      -1.7780      1.00000
     52      -1.7380      1.00000
     53      -1.7270      1.00000
     54      -1.6064      1.00000
     55      -1.3493      1.00000
     56      -1.1971      1.00000
     57      -1.1093      1.00000
     58      -0.9984      1.00000
     59      -0.7983      1.00000
     60      -0.7830      1.00000
     61      -0.5132      1.00000
     62      -0.3149      1.00000
     63      -0.2504      1.00000
     64      -0.1150      0.99604
     65       0.0667      0.00648
     66       0.1926      0.00000
     67       0.2829      0.00000
     68       0.8890      0.00000
     69       1.8192      0.00000
     70       1.9457      0.00000
     71       2.0591      0.00000
     72       2.2776      0.00000
     73       3.1035      0.00000
     74       3.3918      0.00000
     75       4.6850      0.00000
     76       4.9697      0.00000
     77       5.3685      0.00000
     78       5.4902      0.00000
     79       6.8116      0.00000
     80       6.9758      0.00000
     81       7.2748      0.00000
     82       7.4377      0.00000
     83       7.6073      0.00000
     84       7.6505      0.00000
     85       7.8671      0.00000
     86       7.9508      0.00000
     87       8.0450      0.00000
     88       8.2967      0.00000
     89       8.4222      0.00000
     90       8.5717      0.00000
     91       9.6252      0.00000
     92       9.6361      0.00000
     93       9.7507      0.00000
     94       9.7931      0.00000
     95       9.8078      0.00000
     96       9.8802      0.00000
     97      10.1740      0.00000
     98      10.2706      0.00000
     99      10.5882      0.00000
    100      10.8122      0.00000
    101      11.0918      0.00000
    102      11.1686      0.00000
    103      11.6595      0.00000
    104      11.8352      0.00000
    105      12.0479      0.00000
    106      12.1023      0.00000
    107      12.6285      0.00000
    108      12.7081      0.00000
    109      12.8219      0.00000
    110      12.8352      0.00000
    111      12.9279      0.00000
    112      13.0468      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.3974      1.00000
      2      -7.8804      1.00000
      3      -7.6721      1.00000
      4      -6.8759      1.00000
      5      -6.4771      1.00000
      6      -6.3582      1.00000
      7      -6.2133      1.00000
      8      -5.9981      1.00000
      9      -5.9004      1.00000
     10      -5.8341      1.00000
     11      -5.8062      1.00000
     12      -5.7163      1.00000
     13      -5.6098      1.00000
     14      -5.2724      1.00000
     15      -5.2552      1.00000
     16      -5.1410      1.00000
     17      -5.0802      1.00000
     18      -4.9283      1.00000
     19      -4.9020      1.00000
     20      -4.8007      1.00000
     21      -4.5791      1.00000
     22      -4.5161      1.00000
     23      -4.4550      1.00000
     24      -4.4406      1.00000
     25      -4.2891      1.00000
     26      -4.2400      1.00000
     27      -3.8396      1.00000
     28      -3.7719      1.00000
     29      -3.6186      1.00000
     30      -3.6114      1.00000
     31      -3.5130      1.00000
     32      -3.3392      1.00000
     33      -3.3063      1.00000
     34      -3.2099      1.00000
     35      -3.1307      1.00000
     36      -3.1048      1.00000
     37      -3.0959      1.00000
     38      -3.0716      1.00000
     39      -2.8919      1.00000
     40      -2.8842      1.00000
     41      -2.8447      1.00000
     42      -2.6606      1.00000
     43      -2.5230      1.00000
     44      -2.4413      1.00000
     45      -2.3848      1.00000
     46      -2.1322      1.00000
     47      -2.1178      1.00000
     48      -1.9690      1.00000
     49      -1.9599      1.00000
     50      -1.8400      1.00000
     51      -1.7780      1.00000
     52      -1.7380      1.00000
     53      -1.7270      1.00000
     54      -1.6064      1.00000
     55      -1.3493      1.00000
     56      -1.1971      1.00000
     57      -1.1093      1.00000
     58      -0.9984      1.00000
     59      -0.7983      1.00000
     60      -0.7830      1.00000
     61      -0.5132      1.00000
     62      -0.3148      1.00000
     63      -0.2504      1.00000
     64      -0.1150      0.99604
     65       0.0667      0.00648
     66       0.1926      0.00000
     67       0.2829      0.00000
     68       0.8890      0.00000
     69       1.8192      0.00000
     70       1.9457      0.00000
     71       2.0591      0.00000
     72       2.2776      0.00000
     73       3.1035      0.00000
     74       3.3918      0.00000
     75       4.6850      0.00000
     76       4.9697      0.00000
     77       5.3685      0.00000
     78       5.4902      0.00000
     79       6.8116      0.00000
     80       6.9758      0.00000
     81       7.2748      0.00000
     82       7.4377      0.00000
     83       7.6073      0.00000
     84       7.6505      0.00000
     85       7.8671      0.00000
     86       7.9508      0.00000
     87       8.0450      0.00000
     88       8.2967      0.00000
     89       8.4222      0.00000
     90       8.5717      0.00000
     91       9.6252      0.00000
     92       9.6361      0.00000
     93       9.7507      0.00000
     94       9.7931      0.00000
     95       9.8078      0.00000
     96       9.8802      0.00000
     97      10.1740      0.00000
     98      10.2706      0.00000
     99      10.5882      0.00000
    100      10.8122      0.00000
    101      11.0918      0.00000
    102      11.1686      0.00000
    103      11.6595      0.00000
    104      11.8352      0.00000
    105      12.0479      0.00000
    106      12.1023      0.00000
    107      12.6285      0.00000
    108      12.7081      0.00000
    109      12.8219      0.00000
    110      12.8352      0.00000
    111      12.9279      0.00000
    112      13.0468      0.00000
 Fermi energy:        -0.0211441260

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4234      1.00000
      2      -9.4618      1.00000
      3      -7.8179      1.00000
      4      -7.3243      1.00000
      5      -7.0861      1.00000
      6      -7.0861      1.00000
      7      -6.9639      1.00000
      8      -6.8431      1.00000
      9      -6.8431      1.00000
     10      -6.7868      1.00000
     11      -6.2946      1.00000
     12      -6.2417      1.00000
     13      -6.2417      1.00000
     14      -6.1391      1.00000
     15      -6.1391      1.00000
     16      -6.0527      1.00000
     17      -5.4310      1.00000
     18      -5.4310      1.00000
     19      -4.7062      1.00000
     20      -4.2441      1.00000
     21      -4.2441      1.00000
     22      -4.1718      1.00000
     23      -4.0519      1.00000
     24      -4.0519      1.00000
     25      -3.8801      1.00000
     26      -3.7855      1.00000
     27      -3.7855      1.00000
     28      -3.4342      1.00000
     29      -3.4342      1.00000
     30      -3.3808      1.00000
     31      -3.3187      1.00000
     32      -3.3187      1.00000
     33      -3.2667      1.00000
     34      -3.1046      1.00000
     35      -3.1046      1.00000
     36      -2.9635      1.00000
     37      -2.5573      1.00000
     38      -2.5573      1.00000
     39      -2.4620      1.00000
     40      -1.8093      1.00000
     41      -1.6954      1.00000
     42      -1.6954      1.00000
     43      -1.5090      1.00000
     44      -1.5090      1.00000
     45      -1.2240      1.00000
     46      -1.2240      1.00000
     47      -0.9404      1.00000
     48      -0.8977      1.00000
     49      -0.8977      1.00000
     50      -0.4672      1.00000
     51      -0.4196      1.00000
     52      -0.3871      1.00000
     53      -0.3871      1.00000
     54      -0.1877      1.00000
     55      -0.1877      1.00000
     56      -0.1268      0.99860
     57      -0.1153      0.99612
     58      -0.0650      0.89234
     59      -0.0650      0.89234
     60       0.0058      0.22307
     61       0.0058      0.22305
     62       0.0957      0.00047
     63       0.2188      0.00000
     64       0.2188      0.00000
     65       0.3181      0.00000
     66       0.3629      0.00000
     67       0.3629      0.00000
     68       0.8490      0.00000
     69       1.3019      0.00000
     70       1.3019      0.00000
     71       1.7542      0.00000
     72       2.5650      0.00000
     73       2.5650      0.00000
     74       2.7081      0.00000
     75       2.7756      0.00000
     76       2.7756      0.00000
     77       4.2225      0.00000
     78       5.5186      0.00000
     79       5.8868      0.00000
     80       5.9439      0.00000
     81       5.9439      0.00000
     82       6.0119      0.00000
     83       6.4288      0.00000
     84       6.4288      0.00000
     85       6.6502      0.00000
     86       6.9324      0.00000
     87       7.2431      0.00000
     88       7.6082      0.00000
     89       7.6082      0.00000
     90       8.3295      0.00000
     91       8.8595      0.00000
     92       9.6781      0.00000
     93       9.9630      0.00000
     94       9.9630      0.00000
     95      10.8720      0.00000
     96      10.8720      0.00000
     97      11.0576      0.00000
     98      11.1226      0.00000
     99      11.1226      0.00000
    100      11.1907      0.00000
    101      11.2450      0.00000
    102      11.2450      0.00000
    103      11.3398      0.00000
    104      11.5627      0.00000
    105      12.1855      0.00000
    106      12.2649      0.00000
    107      12.2649      0.00000
    108      12.3830      0.00000
    109      12.5803      0.00000
    110      12.6250      0.00000
    111      12.6250      0.00000
    112      12.7331      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.4021      1.00000
      2      -7.8729      1.00000
      3      -7.6632      1.00000
      4      -6.8674      1.00000
      5      -6.4735      1.00000
      6      -6.3536      1.00000
      7      -6.2033      1.00000
      8      -5.9848      1.00000
      9      -5.8743      1.00000
     10      -5.8210      1.00000
     11      -5.7975      1.00000
     12      -5.6967      1.00000
     13      -5.5882      1.00000
     14      -5.2182      1.00000
     15      -5.2096      1.00000
     16      -5.1170      1.00000
     17      -5.0597      1.00000
     18      -4.9167      1.00000
     19      -4.8869      1.00000
     20      -4.7847      1.00000
     21      -4.5436      1.00000
     22      -4.4853      1.00000
     23      -4.4337      1.00000
     24      -4.3894      1.00000
     25      -4.2853      1.00000
     26      -4.2271      1.00000
     27      -3.8220      1.00000
     28      -3.7570      1.00000
     29      -3.6176      1.00000
     30      -3.6023      1.00000
     31      -3.5006      1.00000
     32      -3.3283      1.00000
     33      -3.2957      1.00000
     34      -3.2051      1.00000
     35      -3.1150      1.00000
     36      -3.0886      1.00000
     37      -3.0807      1.00000
     38      -3.0641      1.00000
     39      -2.8782      1.00000
     40      -2.8531      1.00000
     41      -2.8326      1.00000
     42      -2.6333      1.00000
     43      -2.5099      1.00000
     44      -2.3869      1.00000
     45      -2.3176      1.00000
     46      -2.1054      1.00000
     47      -2.0997      1.00000
     48      -1.9466      1.00000
     49      -1.9443      1.00000
     50      -1.8362      1.00000
     51      -1.7621      1.00000
     52      -1.7144      1.00000
     53      -1.7085      1.00000
     54      -1.5962      1.00000
     55      -1.3274      1.00000
     56      -1.1721      1.00000
     57      -1.0834      1.00000
     58      -0.9766      1.00000
     59      -0.7761      1.00000
     60      -0.7605      1.00000
     61      -0.4917      1.00000
     62      -0.2948      1.00000
     63      -0.2305      1.00000
     64      -0.0871      0.96903
     65       0.1001      0.00030
     66       0.2430      0.00000
     67       0.2908      0.00000
     68       0.8936      0.00000
     69       1.8390      0.00000
     70       1.9761      0.00000
     71       2.0713      0.00000
     72       2.3005      0.00000
     73       3.1090      0.00000
     74       3.4005      0.00000
     75       4.6945      0.00000
     76       4.9791      0.00000
     77       5.3803      0.00000
     78       5.4985      0.00000
     79       6.8222      0.00000
     80       6.9881      0.00000
     81       7.2921      0.00000
     82       7.4576      0.00000
     83       7.6195      0.00000
     84       7.6684      0.00000
     85       7.8771      0.00000
     86       7.9820      0.00000
     87       8.0685      0.00000
     88       8.3116      0.00000
     89       8.4255      0.00000
     90       8.5809      0.00000
     91       9.6408      0.00000
     92       9.6460      0.00000
     93       9.7742      0.00000
     94       9.8002      0.00000
     95       9.8205      0.00000
     96       9.8990      0.00000
     97      10.1946      0.00000
     98      10.2835      0.00000
     99      10.5972      0.00000
    100      10.8265      0.00000
    101      11.1240      0.00000
    102      11.1986      0.00000
    103      11.6698      0.00000
    104      11.8561      0.00000
    105      12.0644      0.00000
    106      12.1174      0.00000
    107      12.6369      0.00000
    108      12.7260      0.00000
    109      12.8368      0.00000
    110      12.8539      0.00000
    111      12.9421      0.00000
    112      13.0609      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.4021      1.00000
      2      -7.8729      1.00000
      3      -7.6632      1.00000
      4      -6.8674      1.00000
      5      -6.4735      1.00000
      6      -6.3536      1.00000
      7      -6.2033      1.00000
      8      -5.9848      1.00000
      9      -5.8743      1.00000
     10      -5.8210      1.00000
     11      -5.7975      1.00000
     12      -5.6967      1.00000
     13      -5.5882      1.00000
     14      -5.2182      1.00000
     15      -5.2096      1.00000
     16      -5.1170      1.00000
     17      -5.0597      1.00000
     18      -4.9167      1.00000
     19      -4.8868      1.00000
     20      -4.7847      1.00000
     21      -4.5436      1.00000
     22      -4.4853      1.00000
     23      -4.4337      1.00000
     24      -4.3894      1.00000
     25      -4.2853      1.00000
     26      -4.2271      1.00000
     27      -3.8220      1.00000
     28      -3.7570      1.00000
     29      -3.6176      1.00000
     30      -3.6023      1.00000
     31      -3.5006      1.00000
     32      -3.3283      1.00000
     33      -3.2957      1.00000
     34      -3.2051      1.00000
     35      -3.1150      1.00000
     36      -3.0886      1.00000
     37      -3.0807      1.00000
     38      -3.0641      1.00000
     39      -2.8782      1.00000
     40      -2.8531      1.00000
     41      -2.8326      1.00000
     42      -2.6333      1.00000
     43      -2.5099      1.00000
     44      -2.3869      1.00000
     45      -2.3176      1.00000
     46      -2.1054      1.00000
     47      -2.0997      1.00000
     48      -1.9466      1.00000
     49      -1.9443      1.00000
     50      -1.8362      1.00000
     51      -1.7621      1.00000
     52      -1.7144      1.00000
     53      -1.7085      1.00000
     54      -1.5962      1.00000
     55      -1.3274      1.00000
     56      -1.1721      1.00000
     57      -1.0834      1.00000
     58      -0.9766      1.00000
     59      -0.7761      1.00000
     60      -0.7605      1.00000
     61      -0.4917      1.00000
     62      -0.2948      1.00000
     63      -0.2305      1.00000
     64      -0.0871      0.96903
     65       0.1001      0.00030
     66       0.2430      0.00000
     67       0.2908      0.00000
     68       0.8936      0.00000
     69       1.8390      0.00000
     70       1.9761      0.00000
     71       2.0713      0.00000
     72       2.3005      0.00000
     73       3.1090      0.00000
     74       3.4005      0.00000
     75       4.6945      0.00000
     76       4.9791      0.00000
     77       5.3803      0.00000
     78       5.4985      0.00000
     79       6.8222      0.00000
     80       6.9881      0.00000
     81       7.2921      0.00000
     82       7.4576      0.00000
     83       7.6195      0.00000
     84       7.6684      0.00000
     85       7.8771      0.00000
     86       7.9820      0.00000
     87       8.0685      0.00000
     88       8.3116      0.00000
     89       8.4255      0.00000
     90       8.5809      0.00000
     91       9.6408      0.00000
     92       9.6460      0.00000
     93       9.7742      0.00000
     94       9.8002      0.00000
     95       9.8205      0.00000
     96       9.8990      0.00000
     97      10.1946      0.00000
     98      10.2835      0.00000
     99      10.5972      0.00000
    100      10.8265      0.00000
    101      11.1240      0.00000
    102      11.1986      0.00000
    103      11.6698      0.00000
    104      11.8561      0.00000
    105      12.0644      0.00000
    106      12.1174      0.00000
    107      12.6369      0.00000
    108      12.7260      0.00000
    109      12.8368      0.00000
    110      12.8539      0.00000
    111      12.9421      0.00000
    112      13.0609      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.4021      1.00000
      2      -7.8729      1.00000
      3      -7.6632      1.00000
      4      -6.8674      1.00000
      5      -6.4735      1.00000
      6      -6.3536      1.00000
      7      -6.2033      1.00000
      8      -5.9848      1.00000
      9      -5.8743      1.00000
     10      -5.8210      1.00000
     11      -5.7975      1.00000
     12      -5.6967      1.00000
     13      -5.5882      1.00000
     14      -5.2182      1.00000
     15      -5.2096      1.00000
     16      -5.1170      1.00000
     17      -5.0597      1.00000
     18      -4.9167      1.00000
     19      -4.8868      1.00000
     20      -4.7847      1.00000
     21      -4.5436      1.00000
     22      -4.4853      1.00000
     23      -4.4337      1.00000
     24      -4.3894      1.00000
     25      -4.2853      1.00000
     26      -4.2271      1.00000
     27      -3.8220      1.00000
     28      -3.7570      1.00000
     29      -3.6176      1.00000
     30      -3.6023      1.00000
     31      -3.5006      1.00000
     32      -3.3283      1.00000
     33      -3.2957      1.00000
     34      -3.2051      1.00000
     35      -3.1150      1.00000
     36      -3.0886      1.00000
     37      -3.0807      1.00000
     38      -3.0641      1.00000
     39      -2.8782      1.00000
     40      -2.8531      1.00000
     41      -2.8326      1.00000
     42      -2.6333      1.00000
     43      -2.5099      1.00000
     44      -2.3869      1.00000
     45      -2.3176      1.00000
     46      -2.1054      1.00000
     47      -2.0997      1.00000
     48      -1.9466      1.00000
     49      -1.9443      1.00000
     50      -1.8362      1.00000
     51      -1.7621      1.00000
     52      -1.7144      1.00000
     53      -1.7085      1.00000
     54      -1.5962      1.00000
     55      -1.3274      1.00000
     56      -1.1721      1.00000
     57      -1.0834      1.00000
     58      -0.9766      1.00000
     59      -0.7761      1.00000
     60      -0.7605      1.00000
     61      -0.4917      1.00000
     62      -0.2948      1.00000
     63      -0.2305      1.00000
     64      -0.0871      0.96903
     65       0.1001      0.00030
     66       0.2430      0.00000
     67       0.2908      0.00000
     68       0.8936      0.00000
     69       1.8390      0.00000
     70       1.9761      0.00000
     71       2.0713      0.00000
     72       2.3005      0.00000
     73       3.1090      0.00000
     74       3.4005      0.00000
     75       4.6945      0.00000
     76       4.9791      0.00000
     77       5.3803      0.00000
     78       5.4985      0.00000
     79       6.8222      0.00000
     80       6.9881      0.00000
     81       7.2921      0.00000
     82       7.4576      0.00000
     83       7.6195      0.00000
     84       7.6684      0.00000
     85       7.8771      0.00000
     86       7.9820      0.00000
     87       8.0685      0.00000
     88       8.3116      0.00000
     89       8.4255      0.00000
     90       8.5809      0.00000
     91       9.6408      0.00000
     92       9.6460      0.00000
     93       9.7742      0.00000
     94       9.8002      0.00000
     95       9.8205      0.00000
     96       9.8990      0.00000
     97      10.1946      0.00000
     98      10.2835      0.00000
     99      10.5972      0.00000
    100      10.8265      0.00000
    101      11.1240      0.00000
    102      11.1986      0.00000
    103      11.6698      0.00000
    104      11.8561      0.00000
    105      12.0644      0.00000
    106      12.1174      0.00000
    107      12.6369      0.00000
    108      12.7260      0.00000
    109      12.8368      0.00000
    110      12.8539      0.00000
    111      12.9421      0.00000
    112      13.0609      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
 -6.701  -0.000  -0.000  -0.010  -0.000  -6.798  -0.000  -0.000
 -0.000  -6.529  -0.000   0.000  -0.010  -0.000  -6.631  -0.000
 -0.000  -0.000  -6.504   0.000  -0.000  -0.000  -0.000  -6.607
 -0.010   0.000   0.000  -6.529  -0.000  -0.010   0.000   0.000
 -0.000  -0.010  -0.000  -0.000  -6.701  -0.000  -0.010  -0.000
 -6.798  -0.000  -0.000  -0.010  -0.000  -6.878  -0.000  -0.000
 -0.000  -6.631  -0.000   0.000  -0.010  -0.000  -6.716  -0.000
 -0.000  -0.000  -6.607   0.000  -0.000  -0.000  -0.000  -6.693
 -0.010   0.000   0.000  -6.631  -0.000  -0.009   0.000   0.000
 -0.000  -0.010  -0.000  -0.000  -6.798  -0.000  -0.009  -0.000
 -0.000  -0.000  -0.059   0.000   0.000  -0.000  -0.000  -0.058
 -0.000  -0.000  -0.087   0.000   0.000  -0.000  -0.000  -0.086
 -0.000   0.004  -0.000  -0.000   0.001  -0.000   0.004  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  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   0.007  -0.000
 -0.000   0.000   0.003  -0.000   0.000  -0.000   0.000   0.003
  0.001  -0.000  -0.000   0.007  -0.000   0.001  -0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
 -6.697  -0.000  -0.000  -0.012  -0.000  -6.794  -0.000  -0.000
 -0.000  -6.525   0.000   0.000  -0.012  -0.000  -6.627   0.000
 -0.000   0.000  -6.501   0.000  -0.000  -0.000   0.000  -6.604
 -0.012   0.000   0.000  -6.525  -0.000  -0.011   0.000   0.000
 -0.000  -0.012  -0.000  -0.000  -6.697  -0.000  -0.011  -0.000
 -6.794  -0.000  -0.000  -0.011  -0.000  -6.875  -0.000  -0.000
 -0.000  -6.627   0.000   0.000  -0.011  -0.000  -6.712   0.000
 -0.000   0.000  -6.604   0.000  -0.000  -0.000   0.000  -6.690
 -0.011   0.000   0.000  -6.627  -0.000  -0.011   0.000   0.000
 -0.000  -0.011  -0.000  -0.000  -6.794  -0.000  -0.011  -0.000
 -0.000   0.000  -0.059  -0.000  -0.000  -0.000   0.000  -0.058
 -0.000   0.000  -0.087  -0.000  -0.000  -0.000   0.000  -0.086
 -0.000   0.003  -0.000   0.000   0.001  -0.000   0.004  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007  -0.000   0.000   0.001  -0.000   0.007  -0.000
  0.000   0.000   0.003  -0.000   0.000   0.000   0.000   0.003
  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
  2.577  -0.000   0.000  -0.285   0.000  -1.730   0.000  -0.000   0.075  -0.000  -0.000   0.000   0.000  -0.000  -0.059   0.000
 -0.000   4.448  -0.000   0.000  -0.285   0.000  -2.564   0.000  -0.000   0.091   0.000  -0.000  -0.286   0.000  -0.000   0.021
  0.000  -0.000   4.609   0.000   0.000  -0.000   0.000  -3.009  -0.000   0.000   1.056  -0.184  -0.000  -0.372  -0.000  -0.000
 -0.285   0.000   0.000   4.448  -0.000   0.091  -0.000  -0.000  -2.564   0.000  -0.000   0.000  -0.000  -0.000  -0.286   0.000
  0.000  -0.285   0.000  -0.000   2.577  -0.000   0.075   0.000   0.000  -1.730  -0.000   0.000  -0.059  -0.000   0.000   0.003
 -1.730   0.000  -0.000   0.091  -0.000   2.479  -0.000  -0.000   0.061   0.000   0.000  -0.000   0.000   0.000   0.056  -0.000
  0.000  -2.564   0.000  -0.000   0.075  -0.000   2.549  -0.000   0.000   0.061   0.000  -0.000   0.272   0.000   0.000  -0.019
 -0.000   0.000  -3.009  -0.000   0.000  -0.000  -0.000   3.208   0.000  -0.000  -0.841   0.089   0.000   0.413   0.000   0.000
  0.075  -0.000  -0.000  -2.564   0.000   0.061   0.000   0.000   2.549  -0.000   0.000  -0.000   0.000   0.000   0.272  -0.000
 -0.000   0.091   0.000   0.000  -1.730   0.000   0.061  -0.000  -0.000   2.479   0.000  -0.000   0.056   0.000   0.000  -0.003
 -0.000   0.000   1.056  -0.000  -0.000   0.000   0.000  -0.841   0.000   0.000   2.415  -0.502   0.000   0.193   0.000  -0.000
  0.000  -0.000  -0.184   0.000   0.000  -0.000  -0.000   0.089  -0.000  -0.000  -0.502   0.127  -0.000  -0.075  -0.000   0.000
  0.000  -0.286  -0.000  -0.000  -0.059   0.000   0.272   0.000   0.000   0.056   0.000  -0.000   0.255   0.000   0.000  -0.014
 -0.000   0.000  -0.372  -0.000  -0.000   0.000   0.000   0.413   0.000   0.000   0.193  -0.075   0.000   0.162   0.000  -0.000
 -0.059  -0.000  -0.000  -0.286   0.000   0.056   0.000   0.000   0.272   0.000   0.000  -0.000   0.000   0.000   0.255  -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   0.016   0.000   0.000  -0.000  -0.000  -0.022  -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
  0.034   0.000   0.000  -0.042  -0.000  -0.020  -0.000  -0.000   0.026   0.000   0.000  -0.000  -0.000  -0.000   0.002   0.000
  0.000   0.033   0.000  -0.000  -0.042  -0.000  -0.020  -0.000   0.000   0.028   0.000   0.000  -0.003  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.003   0.000   0.000   0.002   0.000  -0.000   0.001   0.000  -0.000
 -0.042  -0.000  -0.000   0.033   0.000   0.028   0.000   0.000  -0.020  -0.000  -0.000  -0.000   0.000   0.000  -0.003  -0.000
 -0.000  -0.042  -0.000   0.000   0.034   0.000   0.026   0.000  -0.000  -0.020   0.000  -0.000   0.002   0.000  -0.000  -0.000
 -0.020  -0.000  -0.000   0.028   0.000   0.011   0.000   0.000  -0.017  -0.000  -0.000   0.000   0.000  -0.000  -0.002   0.000
 -0.000  -0.020  -0.000   0.000   0.026   0.000   0.011   0.000  -0.000  -0.017  -0.000   0.000   0.002   0.000  -0.000  -0.000
 -0.000  -0.000   0.003   0.000   0.000   0.000   0.000  -0.006  -0.000  -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000
  0.026   0.000   0.000  -0.020  -0.000  -0.017  -0.000  -0.000   0.011   0.000  -0.000   0.000  -0.000  -0.000   0.002   0.000
  0.000   0.028   0.000  -0.000  -0.020  -0.000  -0.017  -0.000   0.000   0.011  -0.000   0.000  -0.002  -0.000   0.000   0.000
  0.000   0.000   0.002  -0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.002   0.001  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.003  -0.000   0.000   0.002   0.000   0.002   0.000  -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.002   0.000   0.000  -0.003  -0.000  -0.002  -0.000  -0.000   0.002   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   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)         0.015        -0.011
    CHARGE:  cpu time      0.3724: real time      0.3724
    FORLOC:  cpu time      0.0133: real time      0.0133
    FORNL :  cpu time      2.7223: real time      2.7228
    STRESS:  cpu time      4.3684: real time      4.3699
    FORCOR:  cpu time      0.0624: real time      0.0624
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1756: real time      0.1756
    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   268.42598   268.42598   268.42598
  Ewald   37867.67954 37867.67954-44707.00157     0.00000     0.00000     0.00000
  Hartree 39790.43569 39790.43562-39130.35769    -0.00002     0.00002    -0.00003
  E(xc)    -561.21706  -561.21706  -566.55758     0.00000     0.00000    -0.00000
  Local  -79883.23436-79883.23420 81513.04278    -0.00001    -0.00002     0.00003
  n-local    33.22216    33.22215    42.26799    -0.00000    -0.00000    -0.00000
  augment   626.10297   626.10292   658.37870     0.00004    -0.00000     0.00000
  Kinetic  1848.38928  1848.38926  1937.69213    -0.00001     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.19580   -10.19579    15.89074    -0.00000     0.00000     0.00000
  in kB     -29.90102   -29.90099    46.60245    -0.00001     0.00000     0.00001
  external pressure =       -4.40 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
 -----------------------------------------------------------------------------------------------
   0.948E-05 0.373E-04 0.190E+04   0.468E-12 0.287E-12 -.190E+04   -.615E-07 0.609E-06 -.117E+01   -.937E-05 -.379E-04 -.202E-02
   -.986E-05 -.433E-02 0.190E+04   0.487E-12 0.287E-12 -.190E+04   0.329E-06 -.921E-02 -.125E+01   0.957E-05 -.106E-04 -.203E-02
   -.378E-02 0.214E-02 0.190E+04   0.483E-12 0.287E-12 -.190E+04   -.798E-02 0.460E-02 -.125E+01   0.224E-04 0.296E-04 -.199E-02
   0.378E-02 0.215E-02 0.190E+04   0.502E-12 0.277E-12 -.190E+04   0.798E-02 0.460E-02 -.125E+01   -.227E-04 0.183E-04 -.199E-02
   0.575E+01 -.332E+01 0.135E+03   -.577E+01 0.333E+01 -.135E+03   -.124E+00 0.714E-01 0.271E+00   -.277E-04 0.303E-04 -.320E-02
   -.575E+01 -.332E+01 0.135E+03   0.577E+01 0.333E+01 -.135E+03   0.124E+00 0.714E-01 0.271E+00   0.281E-04 0.384E-04 -.321E-02
   -.649E-05 0.197E-04 0.130E+03   -.172E-11 -.943E-12 -.128E+03   -.802E-06 0.229E-06 -.648E+00   0.684E-05 -.196E-04 -.328E-02
   0.658E-05 0.664E+01 0.135E+03   -.142E-11 -.666E+01 -.135E+03   -.921E-08 -.143E+00 0.271E+00   -.671E-05 -.512E-04 -.323E-02
   0.101E+03 0.581E+02 -.163E+04   -.103E+03 -.592E+02 0.163E+04   0.900E+00 0.520E+00 0.121E+01   -.292E-04 -.498E-04 -.151E-02
   -.101E+03 0.581E+02 -.163E+04   0.103E+03 -.592E+02 0.163E+04   -.900E+00 0.520E+00 0.121E+01   0.275E-04 -.582E-04 -.150E-02
   0.835E-05 -.116E+03 -.163E+04   0.674E-11 0.118E+03 0.163E+04   -.350E-06 -.104E+01 0.121E+01   -.819E-05 0.728E-04 -.147E-02
   -.763E-05 -.371E-04 -.171E+04   -.173E-11 -.107E-11 0.170E+04   -.478E-06 -.876E-06 0.149E+01   0.828E-05 0.381E-04 -.146E-02
   0.306E-04 -.378E-04 -.149E+04   0.661E-11 0.385E-11 0.153E+04   -.688E-06 -.264E-06 -.323E+02   -.319E-04 0.402E-04 0.243E-03
 -----------------------------------------------------------------------------------------------
   0.340E-04 -.411E-04 0.319E+02   -.153E-13 -.140E-14 -.682E-12   -.164E-05 -.460E-06 -.319E+02   -.331E-04 0.406E-04 -.266E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000000      0.000000     -1.009103
      4.15779      0.80017      8.00000         0.000000     -0.013552     -1.069176
      2.77186      3.20067      8.00000        -0.011736      0.006776     -1.069177
      5.54372      3.20067      8.00000         0.011736      0.006776     -1.069175
      5.54372      1.60033     10.26321        -0.144212      0.083261     -0.086207
      2.77186      1.60033     10.26321         0.144212      0.083261     -0.086207
      6.92965      4.00083     10.26321        -0.000000      0.000000      1.415114
      4.15779      4.00083     10.26321        -0.000000     -0.166522     -0.086208
      0.00000      0.00000     12.52643        -1.089038     -0.628756      0.899180
      2.77186      0.00000     12.52643         1.089039     -0.628757      0.899181
      1.38593      2.40050     12.52643        -0.000000      1.257511      0.899181
      4.15779      2.40050     12.52643         0.000000      0.000000      0.662105
      1.38593      0.80017     13.82643        -0.000002      0.000002     -0.299508
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -75.72552485 eV

  energy  without entropy=      -75.71115638  energy(sigma->0) =      -75.71834062
 


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


    POTLOK:  cpu time      2.9717: real time      2.9723


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




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


      MLFF:  cpu time      0.0006: real time      0.0013
    WAVPRE:  cpu time      0.2905: real time      0.2909
    FEWALD:  cpu time      0.0100: real time      0.0100
    ORTHCH:  cpu time      0.3160: real time      0.3160
     LOOP+:  cpu time    212.0813: real time    212.1431


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




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


    POTLOK:  cpu time      0.0892: real time      0.0893
    SETDIJ:  cpu time      2.8933: real time      2.8938
     EDDAV:  cpu time      2.2324: real time      2.2328
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3052: real time      0.3054
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      5.6170: real time      5.6181

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1353714E+00  (-0.3609610E+01)
 number of electron     126.0000007 magnetization       0.4369154
 augmentation part       37.8050467 magnetization       0.2231306

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.003958 electrons x Angstroem
 Tr[quadrupol]      -644.882707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.029236 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11578E+00    rms(broyden)= 0.11578E+00
  rms(prec ) = 0.11733E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39673958
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40293.87508929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.11308913
  PAW double counting   =     11316.14108664   -11012.37079839
  entropy T*S    EENTRO =        -0.00988883
  eigenvalues    EBANDS =      -471.18530636
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.86089593 eV

  energy without entropy =      -75.85100710  energy(sigma->0) =      -75.85595151


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




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


    POTLOK:  cpu time      0.1120: real time      0.1122
    SETDIJ:  cpu time      2.9087: real time      2.9093
     EDDAV:  cpu time      2.4233: real time      2.4239
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3081: real time      0.3081
    MIXING:  cpu time      0.0942: real time      0.0943
    --------------------------------------------
      LOOP:  cpu time      5.8471: real time      5.8486

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.4398557E-01  (-0.4687435E-01)
 number of electron     126.0000007 magnetization       0.4388076
 augmentation part       37.8094005 magnetization       0.2290366

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.011641 electrons x Angstroem
 Tr[quadrupol]      -644.860866

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000022 eV
 added-field ion interaction         -0.085980 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10033E+00    rms(broyden)= 0.10032E+00
  rms(prec ) = 0.11295E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6785
  0.6785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.33997523
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40293.43871416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13468920
  PAW double counting   =     11306.88808259   -11003.03802400
  entropy T*S    EENTRO =        -0.01240124
  eigenvalues    EBANDS =      -471.70776070
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.90488150 eV

  energy without entropy =      -75.89248025  energy(sigma->0) =      -75.89868088


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




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


    POTLOK:  cpu time      0.1012: real time      0.1013
    SETDIJ:  cpu time      2.9089: real time      2.9099
     EDDAV:  cpu time      2.3673: real time      2.3678
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3280: real time      0.3280
    MIXING:  cpu time      0.0945: real time      0.0945
    --------------------------------------------
      LOOP:  cpu time      5.8008: real time      5.8023

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1910265E-01  (-0.1579072E-01)
 number of electron     126.0000007 magnetization       0.4417918
 augmentation part       37.8113630 magnetization       0.2232770

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.017195 electrons x Angstroem
 Tr[quadrupol]      -644.909740

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000049 eV
 added-field ion interaction          0.127006 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18364E+00    rms(broyden)= 0.18363E+00
  rms(prec ) = 0.23204E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5958
  1.0208  0.1708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.55293457
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.47546716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.12169856
  PAW double counting   =     11300.89695568   -10997.01570838
  entropy T*S    EENTRO =        -0.00644679
  eigenvalues    EBANDS =      -470.92722222
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.92398415 eV

  energy without entropy =      -75.91753736  energy(sigma->0) =      -75.92076075


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




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


    POTLOK:  cpu time      0.1110: real time      0.1111
    SETDIJ:  cpu time      2.8950: real time      2.8956
     EDDAV:  cpu time      2.3575: real time      2.3581
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3060: real time      0.3067
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      5.7654: real time      5.7676

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.2302243E-01  (-0.8979409E-02)
 number of electron     126.0000007 magnetization       0.4477659
 augmentation part       37.7978654 magnetization       0.2295063

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.013483 electrons x Angstroem
 Tr[quadrupol]      -644.906715

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000030 eV
 added-field ion interaction         -0.099588 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85476E-01    rms(broyden)= 0.85475E-01
  rms(prec ) = 0.10207E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8481
  1.8607  0.5478  0.1358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.32636022
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.94456813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.12608685
  PAW double counting   =     11294.14571664   -10990.23199497
  entropy T*S    EENTRO =        -0.01073876
  eigenvalues    EBANDS =      -470.24109515
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.90096172 eV

  energy without entropy =      -75.89022295  energy(sigma->0) =      -75.89559234


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




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


    POTLOK:  cpu time      0.1001: real time      0.1001
    SETDIJ:  cpu time      2.8976: real time      2.8985
     EDDAV:  cpu time      2.3796: real time      2.3800
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3052: real time      0.3055
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      5.7796: real time      5.7813

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.3599540E-02  (-0.2430192E-02)
 number of electron     126.0000007 magnetization       0.4532730
 augmentation part       37.8073847 magnetization       0.2396834

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.001879 electrons x Angstroem
 Tr[quadrupol]      -644.891302

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.013879 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34353E-01    rms(broyden)= 0.34353E-01
  rms(prec ) = 0.44335E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9152
  2.4090  0.7499  0.3683  0.1336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.43985651
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.42237108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13330562
  PAW double counting   =     11283.52156157   -10979.57911731
  entropy T*S    EENTRO =        -0.01061682
  eigenvalues    EBANDS =      -470.90925226
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89736218 eV

  energy without entropy =      -75.88674536  energy(sigma->0) =      -75.89205377


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




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


    POTLOK:  cpu time      0.1007: real time      0.1008
    SETDIJ:  cpu time      2.9029: real time      2.9039
     EDDAV:  cpu time      2.3767: real time      2.3772
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3110: real time      0.3111
    MIXING:  cpu time      0.1078: real time      0.1078
    --------------------------------------------
      LOOP:  cpu time      5.8000: real time      5.8016

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.1598544E-02  (-0.6658115E-03)
 number of electron     126.0000007 magnetization       0.4556385
 augmentation part       37.8026082 magnetization       0.2366654

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.008215 electrons x Angstroem
 Tr[quadrupol]      -644.900055

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction         -0.060680 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20752E-01    rms(broyden)= 0.20752E-01
  rms(prec ) = 0.26470E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8752
  2.5411  0.6929  0.6929  0.1329  0.3162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.36528698
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.79289024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13532560
  PAW double counting   =     11276.55350268   -10972.58527576
  entropy T*S    EENTRO =        -0.00965591
  eigenvalues    EBANDS =      -470.49132857
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89576363 eV

  energy without entropy =      -75.88610772  energy(sigma->0) =      -75.89093568


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




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


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.9025: real time      2.9033
     EDDAV:  cpu time      2.3795: real time      2.3805
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3057: real time      0.3057
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      5.7967: real time      5.7986

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.7465394E-03  (-0.1027890E-03)
 number of electron     126.0000007 magnetization       0.4593331
 augmentation part       37.8034215 magnetization       0.2402627

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.005184 electrons x Angstroem
 Tr[quadrupol]      -644.896364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.038292 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.84482E-02    rms(broyden)= 0.84478E-02
  rms(prec ) = 0.91691E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8980
  2.4351  0.9939  0.9939  0.5237  0.1329  0.3083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38768186
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.59311177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13292223
  PAW double counting   =     11276.19373628   -10972.22386474
  entropy T*S    EENTRO =        -0.00955431
  eigenvalues    EBANDS =      -470.71209824
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89501709 eV

  energy without entropy =      -75.88546279  energy(sigma->0) =      -75.89023994


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




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


    POTLOK:  cpu time      0.1002: real time      0.1004
    SETDIJ:  cpu time      2.9082: real time      2.9089
     EDDAV:  cpu time      2.3707: real time      2.3715
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3213: real time      0.3213
    MIXING:  cpu time      0.1006: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time      5.8018: real time      5.8035

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.1229499E-03  (-0.6554254E-04)
 number of electron     126.0000007 magnetization       0.4619749
 augmentation part       37.8040075 magnetization       0.2427929

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004534 electrons x Angstroem
 Tr[quadrupol]      -644.892192

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.033492 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73095E-02    rms(broyden)= 0.73093E-02
  rms(prec ) = 0.85588E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8896
  2.3566  1.1998  1.1998  0.1329  0.5701  0.3100  0.4579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39248252
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.43263354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13411832
  PAW double counting   =     11276.16220238   -10972.19342800
  entropy T*S    EENTRO =        -0.00931563
  eigenvalues    EBANDS =      -470.87759179
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89489414 eV

  energy without entropy =      -75.88557851  energy(sigma->0) =      -75.89023633


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




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


    POTLOK:  cpu time      0.1035: real time      0.1036
    SETDIJ:  cpu time      2.9039: real time      2.9050
     EDDAV:  cpu time      2.4034: real time      2.4042
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3055: real time      0.3056
    MIXING:  cpu time      0.1014: real time      0.1014
    --------------------------------------------
      LOOP:  cpu time      5.8186: real time      5.8206

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.6899107E-04  (-0.1004072E-04)
 number of electron     126.0000007 magnetization       0.4654441
 augmentation part       37.8043871 magnetization       0.2454347

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004836 electrons x Angstroem
 Tr[quadrupol]      -644.891909

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.035721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38712E-02    rms(broyden)= 0.38711E-02
  rms(prec ) = 0.44335E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8914
  2.3833  1.2963  1.2963  0.1329  0.6594  0.6594  0.3077  0.3957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39025309
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.43473478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13520821
  PAW double counting   =     11275.90725382   -10971.93856431
  entropy T*S    EENTRO =        -0.00936388
  eigenvalues    EBANDS =      -470.87428688
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89496313 eV

  energy without entropy =      -75.88559926  energy(sigma->0) =      -75.89028120


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




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


    POTLOK:  cpu time      0.0998: real time      0.0999
    SETDIJ:  cpu time      2.8985: real time      2.8999
     EDDAV:  cpu time      2.4148: real time      2.4157
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3052: real time      0.3054
    MIXING:  cpu time      0.1025: real time      0.1025
    --------------------------------------------
      LOOP:  cpu time      5.8217: real time      5.8241

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.1878678E-03  (-0.4262137E-05)
 number of electron     126.0000007 magnetization       0.4686973
 augmentation part       37.8040371 magnetization       0.2485319

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004936 electrons x Angstroem
 Tr[quadrupol]      -644.892799

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.036455 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22170E-02    rms(broyden)= 0.22170E-02
  rms(prec ) = 0.22839E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9314
  2.4800  1.7848  1.0847  1.0847  0.1329  0.6158  0.3078  0.4733  0.4189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38951911
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.46666461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13553458
  PAW double counting   =     11275.64480692   -10971.67477399
  entropy T*S    EENTRO =        -0.00944997
  eigenvalues    EBANDS =      -470.84339463
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89515100 eV

  energy without entropy =      -75.88570103  energy(sigma->0) =      -75.89042601


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




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


    POTLOK:  cpu time      0.0995: real time      0.0996
    SETDIJ:  cpu time      2.8974: real time      2.8983
     EDDAV:  cpu time      2.3616: real time      2.3622
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3042: real time      0.3043
    MIXING:  cpu time      0.1042: real time      0.1042
    --------------------------------------------
      LOOP:  cpu time      5.7678: real time      5.7695

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.2893484E-03  (-0.1119603E-05)
 number of electron     126.0000007 magnetization       0.4718757
 augmentation part       37.8040025 magnetization       0.2514429

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.005061 electrons x Angstroem
 Tr[quadrupol]      -644.894090

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.037381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23164E-02    rms(broyden)= 0.23163E-02
  rms(prec ) = 0.26691E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9417
  2.5904  1.9098  1.1559  1.1559  0.1329  0.7543  0.6052  0.3079  0.4362  0.3685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38859308
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.50338591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13528496
  PAW double counting   =     11275.56741341   -10971.59709063
  entropy T*S    EENTRO =        -0.00945670
  eigenvalues    EBANDS =      -470.80607016
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89544035 eV

  energy without entropy =      -75.88598365  energy(sigma->0) =      -75.89071200


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




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


    POTLOK:  cpu time      0.1002: real time      0.1002
    SETDIJ:  cpu time      2.8924: real time      2.8930
     EDDAV:  cpu time      2.1929: real time      2.1934
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3052: real time      0.3052
    MIXING:  cpu time      0.1158: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time      5.6072: real time      5.6084

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3609834E-03  (-0.9536717E-06)
 number of electron     126.0000007 magnetization       0.4764299
 augmentation part       37.8041227 magnetization       0.2555024

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004791 electrons x Angstroem
 Tr[quadrupol]      -644.894743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.035388 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13691E-02    rms(broyden)= 0.13691E-02
  rms(prec ) = 0.13901E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0013
  2.6416  2.4447  1.2777  1.2777  0.9768  0.1329  0.5868  0.5868  0.4389  0.3075
  0.3431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39058576
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.51445855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13502938
  PAW double counting   =     11275.55180896   -10971.58160594
  entropy T*S    EENTRO =        -0.00941845
  eigenvalues    EBANDS =      -470.79701408
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89580133 eV

  energy without entropy =      -75.88638289  energy(sigma->0) =      -75.89109211


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




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


    POTLOK:  cpu time      0.1109: real time      0.1111
    SETDIJ:  cpu time      2.8924: real time      2.8930
     EDDAV:  cpu time      2.1005: real time      2.1010
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3046: real time      0.3048
    MIXING:  cpu time      0.1174: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time      5.5266: real time      5.5281

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4708597E-03  (-0.4250700E-06)
 number of electron     126.0000007 magnetization       0.4825599
 augmentation part       37.8041403 magnetization       0.2609497

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004540 electrons x Angstroem
 Tr[quadrupol]      -644.896083

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.033534 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14388E-02    rms(broyden)= 0.14388E-02
  rms(prec ) = 0.17170E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1257
  3.9643  2.4111  1.5918  1.1144  1.1144  0.8352  0.1329  0.6886  0.5635  0.4400
  0.3074  0.3446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39244035
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.54309165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13444275
  PAW double counting   =     11275.57841741   -10971.60830457
  entropy T*S    EENTRO =        -0.00937496
  eigenvalues    EBANDS =      -470.77007312
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89627219 eV

  energy without entropy =      -75.88689723  energy(sigma->0) =      -75.89158471


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




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


    POTLOK:  cpu time      0.1115: real time      0.1115
    SETDIJ:  cpu time      2.9023: real time      2.9033
     EDDAV:  cpu time      2.2384: real time      2.2391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3060: real time      0.3061
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      5.6786: real time      5.6803

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4555648E-03  (-0.6806693E-06)
 number of electron     126.0000007 magnetization       0.4848067
 augmentation part       37.8041834 magnetization       0.2624556

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004556 electrons x Angstroem
 Tr[quadrupol]      -644.897440

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.033649 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70614E-03    rms(broyden)= 0.70611E-03
  rms(prec ) = 0.75011E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2319
  5.4054  2.4217  1.7634  1.1437  1.1437  1.0206  0.1329  0.6726  0.6726  0.5464
  0.4383  0.3075  0.3461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39232579
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.57746841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13430837
  PAW double counting   =     11275.52117412   -10971.55109696
  entropy T*S    EENTRO =        -0.00940791
  eigenvalues    EBANDS =      -470.73583434
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89672776 eV

  energy without entropy =      -75.88731985  energy(sigma->0) =      -75.89202380


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




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


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.9139: real time      2.9154
     EDDAV:  cpu time      2.0767: real time      2.0776
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3044: real time      0.3044
    MIXING:  cpu time      0.1209: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time      5.5271: real time      5.5298

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1776799E-03  (-0.1548429E-06)
 number of electron     126.0000007 magnetization       0.4859925
 augmentation part       37.8040735 magnetization       0.2632872

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004511 electrons x Angstroem
 Tr[quadrupol]      -644.898043

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.033321 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53294E-03    rms(broyden)= 0.53294E-03
  rms(prec ) = 0.59907E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2892
  6.3706  2.5913  1.7928  1.1478  1.1478  1.1087  0.1329  0.7777  0.7777  0.5554
  0.5554  0.4382  0.3075  0.3458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39265409
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.59004753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13413638
  PAW double counting   =     11275.51459845   -10971.54440443
  entropy T*S    EENTRO =        -0.00942002
  eigenvalues    EBANDS =      -470.72369396
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89690544 eV

  energy without entropy =      -75.88748542  energy(sigma->0) =      -75.89219543


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




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


    POTLOK:  cpu time      0.1111: real time      0.1111
    SETDIJ:  cpu time      2.9016: real time      2.9026
     EDDAV:  cpu time      1.9802: real time      1.9806
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3060: real time      0.3060
    MIXING:  cpu time      0.1234: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      5.4231: real time      5.4246

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1284155E-03  (-0.1416438E-06)
 number of electron     126.0000007 magnetization       0.4864013
 augmentation part       37.8040955 magnetization       0.2635263

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004469 electrons x Angstroem
 Tr[quadrupol]      -644.898319

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.033010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25018E-03    rms(broyden)= 0.25017E-03
  rms(prec ) = 0.26350E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3381
  7.2133  2.6826  1.7672  1.7672  1.0441  1.0441  0.8668  0.8668  0.1329  0.6472
  0.5529  0.3075  0.4381  0.3459  0.3951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39296486
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.59318133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13403202
  PAW double counting   =     11275.54365872   -10971.57365171
  entropy T*S    EENTRO =        -0.00940178
  eigenvalues    EBANDS =      -470.72072624
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89703385 eV

  energy without entropy =      -75.88763208  energy(sigma->0) =      -75.89233296


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




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


    POTLOK:  cpu time      0.1112: real time      0.1113
    SETDIJ:  cpu time      2.9000: real time      2.9008
     EDDAV:  cpu time      1.9286: real time      1.9291
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3189: real time      0.3191
    MIXING:  cpu time      0.1163: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time      5.3758: real time      5.3775

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.5094068E-04  (-0.2523225E-07)
 number of electron     126.0000007 magnetization       0.4866054
 augmentation part       37.8040871 magnetization       0.2636320

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004439 electrons x Angstroem
 Tr[quadrupol]      -644.898406

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.032784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12611E-03    rms(broyden)= 0.12610E-03
  rms(prec ) = 0.13935E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3727
  7.7816  2.7206  2.1820  1.6656  1.0843  1.0843  0.8719  0.8719  0.8740  0.1329
  0.6259  0.5584  0.3075  0.3459  0.4392  0.4172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39319023
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.59194453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13394203
  PAW double counting   =     11275.53598041   -10971.56595221
  entropy T*S    EENTRO =        -0.00939999
  eigenvalues    EBANDS =      -470.72217234
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89708479 eV

  energy without entropy =      -75.88768481  energy(sigma->0) =      -75.89238480


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




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.0899
    SETDIJ:  cpu time      2.8995: real time      2.9007
     EDDAV:  cpu time      1.9159: real time      1.9163
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3193: real time      0.3193
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      5.3449: real time      5.3466

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.2816475E-04  (-0.1881329E-07)
 number of electron     126.0000007 magnetization       0.4866423
 augmentation part       37.8040942 magnetization       0.2636431

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004437 electrons x Angstroem
 Tr[quadrupol]      -644.898415

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.032774 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62442E-04    rms(broyden)= 0.62441E-04
  rms(prec ) = 0.65939E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3918
  7.8946  2.8164  2.5279  1.6430  1.4177  0.1329  1.0325  1.0325  0.8464  0.8464
  0.7953  0.6086  0.5603  0.3075  0.3459  0.4394  0.4141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39320043
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.58909903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13388176
  PAW double counting   =     11275.52640020   -10971.55635211
  entropy T*S    EENTRO =        -0.00940610
  eigenvalues    EBANDS =      -470.72500970
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89711296 eV

  energy without entropy =      -75.88770686  energy(sigma->0) =      -75.89240991


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




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0903
    SETDIJ:  cpu time      2.9012: real time      2.9022
     EDDAV:  cpu time      1.8805: real time      1.8811
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3191: real time      0.3191
    MIXING:  cpu time      0.1221: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      5.3140: real time      5.3156

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1268867E-04  (-0.8353985E-08)
 number of electron     126.0000007 magnetization       0.4866669
 augmentation part       37.8040993 magnetization       0.2636629

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004429 electrons x Angstroem
 Tr[quadrupol]      -644.898401

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.032712 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34542E-04    rms(broyden)= 0.34542E-04
  rms(prec ) = 0.35428E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3954
  7.9447  3.0015  2.5665  1.6677  1.6677  1.0904  1.0904  0.9036  0.9036  0.1329
  0.7413  0.7413  0.5970  0.5615  0.3075  0.3459  0.4395  0.4146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39326321
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.58622347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13384270
  PAW double counting   =     11275.52408419   -10971.55401637
  entropy T*S    EENTRO =        -0.00940641
  eigenvalues    EBANDS =      -470.72794110
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89712565 eV

  energy without entropy =      -75.88771924  energy(sigma->0) =      -75.89242244


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




--------------------------------------- Iteration      2(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0895
    SETDIJ:  cpu time      2.8990: real time      2.8997
     EDDAV:  cpu time      1.8960: real time      1.8964
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3216: real time      0.3218
    MIXING:  cpu time      0.1246: real time      0.1253
    --------------------------------------------
      LOOP:  cpu time      5.3314: real time      5.3335

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4845730E-05  (-0.2497902E-08)
 number of electron     126.0000007 magnetization       0.4866963
 augmentation part       37.8041000 magnetization       0.2636879

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004423 electrons x Angstroem
 Tr[quadrupol]      -644.898390

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.032667 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38374E-04    rms(broyden)= 0.38374E-04
  rms(prec ) = 0.43007E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4153
  7.9777  3.1328  2.6680  2.1364  1.6332  1.1287  1.1287  0.9752  0.9752  0.8500
  0.8500  0.1329  0.6185  0.6185  0.5585  0.3075  0.3459  0.4394  0.4135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39330748
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.58427249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13382563
  PAW double counting   =     11275.52541294   -10971.55533068
  entropy T*S    EENTRO =        -0.00940498
  eigenvalues    EBANDS =      -470.72993999
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89713049 eV

  energy without entropy =      -75.88772551  energy(sigma->0) =      -75.89242800


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




--------------------------------------- Iteration      2(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0908: real time      0.0909
    SETDIJ:  cpu time      2.9058: real time      2.9066
     EDDAV:  cpu time      1.8897: real time      1.8901
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3217: real time      0.3217
    MIXING:  cpu time      0.1269: real time      0.1270
    --------------------------------------------
      LOOP:  cpu time      5.3357: real time      5.3372

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4920075E-05  (-0.2378289E-08)
 number of electron     126.0000007 magnetization       0.4867086
 augmentation part       37.8040992 magnetization       0.2636977

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004420 electrons x Angstroem
 Tr[quadrupol]      -644.898359

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.032648 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21422E-04    rms(broyden)= 0.21422E-04
  rms(prec ) = 0.22407E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4431
  7.9957  3.7952  2.7768  2.4992  1.5344  1.5344  1.0630  1.0630  0.1329  0.8752
  0.8752  0.8315  0.7012  0.3075  0.3459  0.5966  0.5643  0.4393  0.4133  0.5183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39332714
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.58141913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13380796
  PAW double counting   =     11275.52754265   -10971.55744508
  entropy T*S    EENTRO =        -0.00940554
  eigenvalues    EBANDS =      -470.73281501
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89713541 eV

  energy without entropy =      -75.88772987  energy(sigma->0) =      -75.89243264


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




--------------------------------------- Iteration      2(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1139: real time      0.1139
    SETDIJ:  cpu time      2.8964: real time      2.8969
     EDDAV:  cpu time      1.8751: real time      1.8756
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3153: real time      0.3153
    MIXING:  cpu time      0.1300: real time      0.1301
    --------------------------------------------
      LOOP:  cpu time      5.3315: real time      5.3326

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.2596978E-05  (-0.9371272E-09)
 number of electron     126.0000007 magnetization       0.4867138
 augmentation part       37.8040989 magnetization       0.2637044

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004419 electrons x Angstroem
 Tr[quadrupol]      -644.898334

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.032638 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17571E-04    rms(broyden)= 0.17571E-04
  rms(prec ) = 0.19151E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5021
  7.9973  5.3211  2.7231  2.6814  1.6243  1.6243  1.1088  1.1088  0.1329  0.9060
  0.9060  0.8482  0.8482  0.6213  0.6213  0.5584  0.3075  0.3459  0.4393  0.4122
  0.4074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39333656
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.57958232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13379756
  PAW double counting   =     11275.52913519   -10971.55903289
  entropy T*S    EENTRO =        -0.00940621
  eigenvalues    EBANDS =      -470.73465749
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89713801 eV

  energy without entropy =      -75.88773181  energy(sigma->0) =      -75.89243491


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




--------------------------------------- Iteration      2(  23)  ---------------------------------------


    POTLOK:  cpu time      0.1141: real time      0.1143
    SETDIJ:  cpu time      2.8838: real time      2.8844
     EDDAV:  cpu time      1.8739: real time      1.8742
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3109: real time      0.3112
    MIXING:  cpu time      0.1305: real time      0.1305
    --------------------------------------------
      LOOP:  cpu time      5.3140: real time      5.3154

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.2342269E-05  (-0.8350631E-09)
 number of electron     126.0000007 magnetization       0.4867154
 augmentation part       37.8041000 magnetization       0.2637096

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004417 electrons x Angstroem
 Tr[quadrupol]      -644.898305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.032623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10840E-04    rms(broyden)= 0.10840E-04
  rms(prec ) = 0.12012E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5918
  8.0441  7.3338  2.8932  2.5538  2.0198  1.4360  1.4360  0.1329  1.0345  1.0345
  0.9767  0.8404  0.8404  0.7523  0.6180  0.6180  0.5581  0.3075  0.3459  0.4394
  0.4136  0.3919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39335197
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.57774134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13378700
  PAW double counting   =     11275.53059145   -10971.56049091
  entropy T*S    EENTRO =        -0.00940638
  eigenvalues    EBANDS =      -470.73650373
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89714035 eV

  energy without entropy =      -75.88773397  energy(sigma->0) =      -75.89243716


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




--------------------------------------- Iteration      2(  24)  ---------------------------------------


    POTLOK:  cpu time      0.1114: real time      0.1115
    SETDIJ:  cpu time      2.8842: real time      2.8848
     EDDAV:  cpu time      1.9085: real time      1.9094
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9049: real time      4.9065

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6422779E-06  (-0.3213230E-09)
 number of electron     126.0000007 magnetization       0.4867154
 augmentation part       37.8041000 magnetization       0.2637096

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004416 electrons x Angstroem
 Tr[quadrupol]      -644.898292

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.032621 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39335425
  Ewald energy   TEWEN  =     30870.19826964
  -Hartree energ DENC   =    -40294.57714675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        65.13378304
  PAW double counting   =     11275.52996798   -10971.55986881
  entropy T*S    EENTRO =        -0.00940602
  eigenvalues    EBANDS =      -470.73709628
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.89714099 eV

  energy without entropy =      -75.88773497  energy(sigma->0) =      -75.89243798


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7874       2 -73.8631       3 -73.8631       4 -73.8631       5 -74.1940
       6 -74.1940       7 -74.5060       8 -74.1940       9 -74.3904      10 -74.3904
      11 -74.3904      12 -73.6047      13 -76.8557
 
 
 
 E-fermi :  -0.0206     XC(G=0):  -5.4567     alpha+bet : -5.6409

 val. band max:       -0.0770316649   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0249608970   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      0.1019925619
 Fermi energy:        -0.0206489364

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3450      1.00000
      2      -9.4339      1.00000
      3      -7.7878      1.00000
      4      -7.3239      1.00000
      5      -7.0497      1.00000
      6      -7.0497      1.00000
      7      -6.9232      1.00000
      8      -6.8557      1.00000
      9      -6.8556      1.00000
     10      -6.8157      1.00000
     11      -6.2769      1.00000
     12      -6.2384      1.00000
     13      -6.2384      1.00000
     14      -6.1039      1.00000
     15      -6.1039      1.00000
     16      -6.0536      1.00000
     17      -5.4221      1.00000
     18      -5.4221      1.00000
     19      -4.6437      1.00000
     20      -4.2780      1.00000
     21      -4.2495      1.00000
     22      -4.2495      1.00000
     23      -4.0575      1.00000
     24      -4.0575      1.00000
     25      -3.9249      1.00000
     26      -3.8439      1.00000
     27      -3.8439      1.00000
     28      -3.4150      1.00000
     29      -3.4150      1.00000
     30      -3.3908      1.00000
     31      -3.3159      1.00000
     32      -3.3159      1.00000
     33      -3.2141      1.00000
     34      -3.0670      1.00000
     35      -3.0670      1.00000
     36      -2.9163      1.00000
     37      -2.5701      1.00000
     38      -2.5701      1.00000
     39      -2.4528      1.00000
     40      -1.7924      1.00000
     41      -1.7049      1.00000
     42      -1.7049      1.00000
     43      -1.5009      1.00000
     44      -1.5009      1.00000
     45      -1.2578      1.00000
     46      -1.2578      1.00000
     47      -0.9888      1.00000
     48      -0.8592      1.00000
     49      -0.8592      1.00000
     50      -0.5073      1.00000
     51      -0.4580      1.00000
     52      -0.4304      1.00000
     53      -0.4304      1.00000
     54      -0.2335      1.00000
     55      -0.2335      1.00000
     56      -0.1610      0.99996
     57      -0.1135      0.99570
     58      -0.1070      0.99273
     59      -0.1070      0.99273
     60      -0.0880      0.97162
     61      -0.0880      0.97162
     62       0.0654      0.00746
     63       0.2400      0.00000
     64       0.2400      0.00000
     65       0.3053      0.00000
     66       0.3436      0.00000
     67       0.3436      0.00000
     68       0.8398      0.00000
     69       1.2731      0.00000
     70       1.2731      0.00000
     71       1.7000      0.00000
     72       2.5648      0.00000
     73       2.5648      0.00000
     74       2.6856      0.00000
     75       2.7319      0.00000
     76       2.7319      0.00000
     77       4.1685      0.00000
     78       5.4979      0.00000
     79       5.8715      0.00000
     80       5.9280      0.00000
     81       5.9280      0.00000
     82       6.0011      0.00000
     83       6.3915      0.00000
     84       6.3915      0.00000
     85       6.6217      0.00000
     86       6.8814      0.00000
     87       7.2900      0.00000
     88       7.6253      0.00000
     89       7.6253      0.00000
     90       8.3045      0.00000
     91       8.8234      0.00000
     92       9.6271      0.00000
     93       9.9064      0.00000
     94       9.9064      0.00000
     95      10.8308      0.00000
     96      10.8308      0.00000
     97      11.0215      0.00000
     98      11.1253      0.00000
     99      11.1253      0.00000
    100      11.1568      0.00000
    101      11.2238      0.00000
    102      11.2238      0.00000
    103      11.3147      0.00000
    104      11.5605      0.00000
    105      12.1582      0.00000
    106      12.2443      0.00000
    107      12.2443      0.00000
    108      12.3561      0.00000
    109      12.6032      0.00000
    110      12.6057      0.00000
    111      12.6057      0.00000
    112      12.6974      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3204      1.00000
      2      -7.8771      1.00000
      3      -7.6116      1.00000
      4      -6.8783      1.00000
      5      -6.4019      1.00000
      6      -6.2814      1.00000
      7      -6.1767      1.00000
      8      -5.9682      1.00000
      9      -5.8672      1.00000
     10      -5.7750      1.00000
     11      -5.7433      1.00000
     12      -5.6926      1.00000
     13      -5.5178      1.00000
     14      -5.2477      1.00000
     15      -5.2236      1.00000
     16      -5.1481      1.00000
     17      -5.0825      1.00000
     18      -4.8748      1.00000
     19      -4.8714      1.00000
     20      -4.7778      1.00000
     21      -4.5465      1.00000
     22      -4.4934      1.00000
     23      -4.4182      1.00000
     24      -4.4104      1.00000
     25      -4.3034      1.00000
     26      -4.2572      1.00000
     27      -3.8551      1.00000
     28      -3.7915      1.00000
     29      -3.6727      1.00000
     30      -3.6138      1.00000
     31      -3.5057      1.00000
     32      -3.3628      1.00000
     33      -3.2879      1.00000
     34      -3.2102      1.00000
     35      -3.1267      1.00000
     36      -3.1048      1.00000
     37      -3.0739      1.00000
     38      -3.0595      1.00000
     39      -2.8925      1.00000
     40      -2.8272      1.00000
     41      -2.8145      1.00000
     42      -2.6342      1.00000
     43      -2.5184      1.00000
     44      -2.4481      1.00000
     45      -2.3568      1.00000
     46      -2.1355      1.00000
     47      -2.1326      1.00000
     48      -1.9793      1.00000
     49      -1.9511      1.00000
     50      -1.8464      1.00000
     51      -1.7954      1.00000
     52      -1.7234      1.00000
     53      -1.7213      1.00000
     54      -1.6136      1.00000
     55      -1.3055      1.00000
     56      -1.1498      1.00000
     57      -1.1157      1.00000
     58      -0.9781      1.00000
     59      -0.7980      1.00000
     60      -0.7672      1.00000
     61      -0.5524      1.00000
     62      -0.3387      1.00000
     63      -0.2711      1.00000
     64      -0.1264      0.99862
     65       0.0558      0.01524
     66       0.1723      0.00000
     67       0.3014      0.00000
     68       0.8933      0.00000
     69       1.7973      0.00000
     70       1.9601      0.00000
     71       2.0218      0.00000
     72       2.2516      0.00000
     73       3.1184      0.00000
     74       3.4114      0.00000
     75       4.6688      0.00000
     76       4.9145      0.00000
     77       5.3421      0.00000
     78       5.5002      0.00000
     79       6.8065      0.00000
     80       6.9677      0.00000
     81       7.3134      0.00000
     82       7.4284      0.00000
     83       7.6042      0.00000
     84       7.6639      0.00000
     85       7.8481      0.00000
     86       7.9516      0.00000
     87       8.0329      0.00000
     88       8.3003      0.00000
     89       8.4205      0.00000
     90       8.5513      0.00000
     91       9.6003      0.00000
     92       9.6597      0.00000
     93       9.7483      0.00000
     94       9.7873      0.00000
     95       9.7998      0.00000
     96       9.8762      0.00000
     97      10.1804      0.00000
     98      10.2534      0.00000
     99      10.5908      0.00000
    100      10.8066      0.00000
    101      11.0889      0.00000
    102      11.1595      0.00000
    103      11.6340      0.00000
    104      11.8305      0.00000
    105      12.0016      0.00000
    106      12.1142      0.00000
    107      12.6051      0.00000
    108      12.6807      0.00000
    109      12.8196      0.00000
    110      12.8297      0.00000
    111      12.9274      0.00000
    112      13.0397      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.3204      1.00000
      2      -7.8771      1.00000
      3      -7.6116      1.00000
      4      -6.8783      1.00000
      5      -6.4019      1.00000
      6      -6.2814      1.00000
      7      -6.1767      1.00000
      8      -5.9682      1.00000
      9      -5.8672      1.00000
     10      -5.7750      1.00000
     11      -5.7433      1.00000
     12      -5.6926      1.00000
     13      -5.5178      1.00000
     14      -5.2477      1.00000
     15      -5.2236      1.00000
     16      -5.1481      1.00000
     17      -5.0825      1.00000
     18      -4.8748      1.00000
     19      -4.8714      1.00000
     20      -4.7778      1.00000
     21      -4.5465      1.00000
     22      -4.4934      1.00000
     23      -4.4182      1.00000
     24      -4.4104      1.00000
     25      -4.3034      1.00000
     26      -4.2572      1.00000
     27      -3.8551      1.00000
     28      -3.7915      1.00000
     29      -3.6727      1.00000
     30      -3.6138      1.00000
     31      -3.5057      1.00000
     32      -3.3628      1.00000
     33      -3.2879      1.00000
     34      -3.2102      1.00000
     35      -3.1267      1.00000
     36      -3.1048      1.00000
     37      -3.0739      1.00000
     38      -3.0595      1.00000
     39      -2.8925      1.00000
     40      -2.8272      1.00000
     41      -2.8145      1.00000
     42      -2.6342      1.00000
     43      -2.5184      1.00000
     44      -2.4481      1.00000
     45      -2.3568      1.00000
     46      -2.1355      1.00000
     47      -2.1326      1.00000
     48      -1.9793      1.00000
     49      -1.9511      1.00000
     50      -1.8464      1.00000
     51      -1.7954      1.00000
     52      -1.7234      1.00000
     53      -1.7213      1.00000
     54      -1.6136      1.00000
     55      -1.3055      1.00000
     56      -1.1498      1.00000
     57      -1.1157      1.00000
     58      -0.9781      1.00000
     59      -0.7980      1.00000
     60      -0.7672      1.00000
     61      -0.5524      1.00000
     62      -0.3387      1.00000
     63      -0.2711      1.00000
     64      -0.1264      0.99862
     65       0.0558      0.01524
     66       0.1723      0.00000
     67       0.3014      0.00000
     68       0.8933      0.00000
     69       1.7973      0.00000
     70       1.9601      0.00000
     71       2.0218      0.00000
     72       2.2516      0.00000
     73       3.1184      0.00000
     74       3.4114      0.00000
     75       4.6688      0.00000
     76       4.9145      0.00000
     77       5.3421      0.00000
     78       5.5002      0.00000
     79       6.8065      0.00000
     80       6.9677      0.00000
     81       7.3134      0.00000
     82       7.4284      0.00000
     83       7.6042      0.00000
     84       7.6639      0.00000
     85       7.8481      0.00000
     86       7.9516      0.00000
     87       8.0329      0.00000
     88       8.3003      0.00000
     89       8.4205      0.00000
     90       8.5513      0.00000
     91       9.6003      0.00000
     92       9.6597      0.00000
     93       9.7483      0.00000
     94       9.7873      0.00000
     95       9.7998      0.00000
     96       9.8762      0.00000
     97      10.1804      0.00000
     98      10.2534      0.00000
     99      10.5908      0.00000
    100      10.8066      0.00000
    101      11.0889      0.00000
    102      11.1595      0.00000
    103      11.6340      0.00000
    104      11.8305      0.00000
    105      12.0016      0.00000
    106      12.1142      0.00000
    107      12.6051      0.00000
    108      12.6807      0.00000
    109      12.8196      0.00000
    110      12.8297      0.00000
    111      12.9274      0.00000
    112      13.0397      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.3204      1.00000
      2      -7.8771      1.00000
      3      -7.6116      1.00000
      4      -6.8783      1.00000
      5      -6.4019      1.00000
      6      -6.2814      1.00000
      7      -6.1767      1.00000
      8      -5.9682      1.00000
      9      -5.8672      1.00000
     10      -5.7750      1.00000
     11      -5.7433      1.00000
     12      -5.6926      1.00000
     13      -5.5178      1.00000
     14      -5.2477      1.00000
     15      -5.2236      1.00000
     16      -5.1481      1.00000
     17      -5.0825      1.00000
     18      -4.8748      1.00000
     19      -4.8714      1.00000
     20      -4.7778      1.00000
     21      -4.5465      1.00000
     22      -4.4934      1.00000
     23      -4.4182      1.00000
     24      -4.4104      1.00000
     25      -4.3034      1.00000
     26      -4.2572      1.00000
     27      -3.8551      1.00000
     28      -3.7915      1.00000
     29      -3.6727      1.00000
     30      -3.6138      1.00000
     31      -3.5057      1.00000
     32      -3.3628      1.00000
     33      -3.2879      1.00000
     34      -3.2102      1.00000
     35      -3.1267      1.00000
     36      -3.1048      1.00000
     37      -3.0739      1.00000
     38      -3.0595      1.00000
     39      -2.8925      1.00000
     40      -2.8272      1.00000
     41      -2.8145      1.00000
     42      -2.6342      1.00000
     43      -2.5184      1.00000
     44      -2.4481      1.00000
     45      -2.3568      1.00000
     46      -2.1355      1.00000
     47      -2.1326      1.00000
     48      -1.9793      1.00000
     49      -1.9511      1.00000
     50      -1.8464      1.00000
     51      -1.7954      1.00000
     52      -1.7234      1.00000
     53      -1.7213      1.00000
     54      -1.6136      1.00000
     55      -1.3055      1.00000
     56      -1.1498      1.00000
     57      -1.1157      1.00000
     58      -0.9781      1.00000
     59      -0.7980      1.00000
     60      -0.7672      1.00000
     61      -0.5524      1.00000
     62      -0.3387      1.00000
     63      -0.2711      1.00000
     64      -0.1264      0.99862
     65       0.0558      0.01524
     66       0.1723      0.00000
     67       0.3014      0.00000
     68       0.8933      0.00000
     69       1.7973      0.00000
     70       1.9601      0.00000
     71       2.0218      0.00000
     72       2.2516      0.00000
     73       3.1184      0.00000
     74       3.4114      0.00000
     75       4.6688      0.00000
     76       4.9145      0.00000
     77       5.3421      0.00000
     78       5.5002      0.00000
     79       6.8065      0.00000
     80       6.9677      0.00000
     81       7.3134      0.00000
     82       7.4284      0.00000
     83       7.6042      0.00000
     84       7.6639      0.00000
     85       7.8481      0.00000
     86       7.9516      0.00000
     87       8.0329      0.00000
     88       8.3003      0.00000
     89       8.4205      0.00000
     90       8.5513      0.00000
     91       9.6003      0.00000
     92       9.6597      0.00000
     93       9.7483      0.00000
     94       9.7873      0.00000
     95       9.7998      0.00000
     96       9.8762      0.00000
     97      10.1804      0.00000
     98      10.2534      0.00000
     99      10.5908      0.00000
    100      10.8066      0.00000
    101      11.0889      0.00000
    102      11.1595      0.00000
    103      11.6340      0.00000
    104      11.8305      0.00000
    105      12.0016      0.00000
    106      12.1142      0.00000
    107      12.6051      0.00000
    108      12.6807      0.00000
    109      12.8196      0.00000
    110      12.8297      0.00000
    111      12.9274      0.00000
    112      13.0397      0.00000
 Fermi energy:        -0.0206489364

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3541      1.00000
      2      -9.4227      1.00000
      3      -7.7898      1.00000
      4      -7.3049      1.00000
      5      -7.0495      1.00000
      6      -7.0495      1.00000
      7      -6.9147      1.00000
      8      -6.8024      1.00000
      9      -6.8024      1.00000
     10      -6.7428      1.00000
     11      -6.2633      1.00000
     12      -6.2310      1.00000
     13      -6.2310      1.00000
     14      -6.0894      1.00000
     15      -6.0894      1.00000
     16      -6.0238      1.00000
     17      -5.4173      1.00000
     18      -5.4173      1.00000
     19      -4.6425      1.00000
     20      -4.2478      1.00000
     21      -4.2459      1.00000
     22      -4.2459      1.00000
     23      -4.0299      1.00000
     24      -4.0299      1.00000
     25      -3.8995      1.00000
     26      -3.7534      1.00000
     27      -3.7534      1.00000
     28      -3.3944      1.00000
     29      -3.3944      1.00000
     30      -3.3835      1.00000
     31      -3.3079      1.00000
     32      -3.3079      1.00000
     33      -3.1874      1.00000
     34      -3.0397      1.00000
     35      -3.0397      1.00000
     36      -2.9155      1.00000
     37      -2.5650      1.00000
     38      -2.5650      1.00000
     39      -2.4478      1.00000
     40      -1.7923      1.00000
     41      -1.6747      1.00000
     42      -1.6747      1.00000
     43      -1.4792      1.00000
     44      -1.4792      1.00000
     45      -1.2442      1.00000
     46      -1.2442      1.00000
     47      -0.9755      1.00000
     48      -0.8509      1.00000
     49      -0.8509      1.00000
     50      -0.4985      1.00000
     51      -0.4411      1.00000
     52      -0.4070      1.00000
     53      -0.4070      1.00000
     54      -0.2011      1.00000
     55      -0.2011      1.00000
     56      -0.1361      0.99945
     57      -0.1035      0.99042
     58      -0.0770      0.94462
     59      -0.0770      0.94462
     60       0.0250      0.09852
     61       0.0250      0.09852
     62       0.1052      0.00019
     63       0.2482      0.00000
     64       0.2482      0.00000
     65       0.3216      0.00000
     66       0.3690      0.00000
     67       0.3690      0.00000
     68       0.8395      0.00000
     69       1.2729      0.00000
     70       1.2729      0.00000
     71       1.7195      0.00000
     72       2.5726      0.00000
     73       2.5726      0.00000
     74       2.7087      0.00000
     75       2.7685      0.00000
     76       2.7685      0.00000
     77       4.1808      0.00000
     78       5.4936      0.00000
     79       5.8758      0.00000
     80       5.9395      0.00000
     81       5.9395      0.00000
     82       6.0108      0.00000
     83       6.4052      0.00000
     84       6.4052      0.00000
     85       6.6078      0.00000
     86       6.9192      0.00000
     87       7.2938      0.00000
     88       7.6399      0.00000
     89       7.6399      0.00000
     90       8.3045      0.00000
     91       8.8200      0.00000
     92       9.6317      0.00000
     93       9.9108      0.00000
     94       9.9108      0.00000
     95      10.8381      0.00000
     96      10.8381      0.00000
     97      11.0247      0.00000
     98      11.1256      0.00000
     99      11.1256      0.00000
    100      11.1554      0.00000
    101      11.2238      0.00000
    102      11.2238      0.00000
    103      11.3172      0.00000
    104      11.5582      0.00000
    105      12.1560      0.00000
    106      12.2382      0.00000
    107      12.2382      0.00000
    108      12.3545      0.00000
    109      12.6001      0.00000
    110      12.6001      0.00000
    111      12.6116      0.00000
    112      12.6865      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3295      1.00000
      2      -7.8699      1.00000
      3      -7.6007      1.00000
      4      -6.8692      1.00000
      5      -6.3977      1.00000
      6      -6.2798      1.00000
      7      -6.1674      1.00000
      8      -5.9492      1.00000
      9      -5.8363      1.00000
     10      -5.7614      1.00000
     11      -5.7294      1.00000
     12      -5.6755      1.00000
     13      -5.4940      1.00000
     14      -5.1893      1.00000
     15      -5.1605      1.00000
     16      -5.1241      1.00000
     17      -5.0566      1.00000
     18      -4.8586      1.00000
     19      -4.8557      1.00000
     20      -4.7628      1.00000
     21      -4.5110      1.00000
     22      -4.4551      1.00000
     23      -4.3850      1.00000
     24      -4.3642      1.00000
     25      -4.2794      1.00000
     26      -4.2556      1.00000
     27      -3.8340      1.00000
     28      -3.7757      1.00000
     29      -3.6764      1.00000
     30      -3.6028      1.00000
     31      -3.4915      1.00000
     32      -3.3528      1.00000
     33      -3.2793      1.00000
     34      -3.2068      1.00000
     35      -3.1082      1.00000
     36      -3.0884      1.00000
     37      -3.0558      1.00000
     38      -3.0504      1.00000
     39      -2.8779      1.00000
     40      -2.8141      1.00000
     41      -2.7759      1.00000
     42      -2.6026      1.00000
     43      -2.5054      1.00000
     44      -2.3868      1.00000
     45      -2.2730      1.00000
     46      -2.1139      1.00000
     47      -2.1012      1.00000
     48      -1.9675      1.00000
     49      -1.9273      1.00000
     50      -1.8357      1.00000
     51      -1.7776      1.00000
     52      -1.7114      1.00000
     53      -1.6883      1.00000
     54      -1.6024      1.00000
     55      -1.2785      1.00000
     56      -1.1215      1.00000
     57      -1.0866      1.00000
     58      -0.9538      1.00000
     59      -0.7740      1.00000
     60      -0.7449      1.00000
     61      -0.5289      1.00000
     62      -0.3177      1.00000
     63      -0.2498      1.00000
     64      -0.0955      0.98291
     65       0.0954      0.00051
     66       0.2327      0.00000
     67       0.3042      0.00000
     68       0.8947      0.00000
     69       1.8196      0.00000
     70       1.9972      0.00000
     71       2.0323      0.00000
     72       2.2810      0.00000
     73       3.1221      0.00000
     74       3.4205      0.00000
     75       4.6780      0.00000
     76       4.9249      0.00000
     77       5.3544      0.00000
     78       5.5086      0.00000
     79       6.8070      0.00000
     80       6.9661      0.00000
     81       7.3341      0.00000
     82       7.4506      0.00000
     83       7.6038      0.00000
     84       7.6662      0.00000
     85       7.8596      0.00000
     86       7.9408      0.00000
     87       8.0193      0.00000
     88       8.3105      0.00000
     89       8.4223      0.00000
     90       8.5567      0.00000
     91       9.6103      0.00000
     92       9.6630      0.00000
     93       9.7473      0.00000
     94       9.7887      0.00000
     95       9.7927      0.00000
     96       9.8761      0.00000
     97      10.1810      0.00000
     98      10.2542      0.00000
     99      10.5924      0.00000
    100      10.8103      0.00000
    101      11.0747      0.00000
    102      11.1464      0.00000
    103      11.6366      0.00000
    104      11.8365      0.00000
    105      12.0094      0.00000
    106      12.1228      0.00000
    107      12.6053      0.00000
    108      12.6829      0.00000
    109      12.8170      0.00000
    110      12.8300      0.00000
    111      12.9258      0.00000
    112      13.0472      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.3295      1.00000
      2      -7.8699      1.00000
      3      -7.6007      1.00000
      4      -6.8692      1.00000
      5      -6.3977      1.00000
      6      -6.2798      1.00000
      7      -6.1674      1.00000
      8      -5.9492      1.00000
      9      -5.8363      1.00000
     10      -5.7614      1.00000
     11      -5.7294      1.00000
     12      -5.6755      1.00000
     13      -5.4940      1.00000
     14      -5.1893      1.00000
     15      -5.1605      1.00000
     16      -5.1241      1.00000
     17      -5.0566      1.00000
     18      -4.8586      1.00000
     19      -4.8557      1.00000
     20      -4.7628      1.00000
     21      -4.5110      1.00000
     22      -4.4551      1.00000
     23      -4.3850      1.00000
     24      -4.3642      1.00000
     25      -4.2794      1.00000
     26      -4.2556      1.00000
     27      -3.8340      1.00000
     28      -3.7757      1.00000
     29      -3.6764      1.00000
     30      -3.6028      1.00000
     31      -3.4915      1.00000
     32      -3.3528      1.00000
     33      -3.2793      1.00000
     34      -3.2068      1.00000
     35      -3.1082      1.00000
     36      -3.0884      1.00000
     37      -3.0558      1.00000
     38      -3.0504      1.00000
     39      -2.8779      1.00000
     40      -2.8141      1.00000
     41      -2.7759      1.00000
     42      -2.6026      1.00000
     43      -2.5054      1.00000
     44      -2.3868      1.00000
     45      -2.2730      1.00000
     46      -2.1139      1.00000
     47      -2.1012      1.00000
     48      -1.9675      1.00000
     49      -1.9273      1.00000
     50      -1.8357      1.00000
     51      -1.7776      1.00000
     52      -1.7114      1.00000
     53      -1.6883      1.00000
     54      -1.6024      1.00000
     55      -1.2785      1.00000
     56      -1.1215      1.00000
     57      -1.0866      1.00000
     58      -0.9538      1.00000
     59      -0.7740      1.00000
     60      -0.7449      1.00000
     61      -0.5289      1.00000
     62      -0.3177      1.00000
     63      -0.2498      1.00000
     64      -0.0955      0.98291
     65       0.0954      0.00051
     66       0.2327      0.00000
     67       0.3042      0.00000
     68       0.8947      0.00000
     69       1.8196      0.00000
     70       1.9972      0.00000
     71       2.0323      0.00000
     72       2.2810      0.00000
     73       3.1221      0.00000
     74       3.4205      0.00000
     75       4.6780      0.00000
     76       4.9249      0.00000
     77       5.3544      0.00000
     78       5.5086      0.00000
     79       6.8070      0.00000
     80       6.9661      0.00000
     81       7.3341      0.00000
     82       7.4506      0.00000
     83       7.6038      0.00000
     84       7.6662      0.00000
     85       7.8596      0.00000
     86       7.9408      0.00000
     87       8.0193      0.00000
     88       8.3105      0.00000
     89       8.4223      0.00000
     90       8.5567      0.00000
     91       9.6103      0.00000
     92       9.6630      0.00000
     93       9.7473      0.00000
     94       9.7887      0.00000
     95       9.7927      0.00000
     96       9.8761      0.00000
     97      10.1810      0.00000
     98      10.2542      0.00000
     99      10.5924      0.00000
    100      10.8103      0.00000
    101      11.0747      0.00000
    102      11.1464      0.00000
    103      11.6366      0.00000
    104      11.8365      0.00000
    105      12.0094      0.00000
    106      12.1228      0.00000
    107      12.6053      0.00000
    108      12.6829      0.00000
    109      12.8170      0.00000
    110      12.8299      0.00000
    111      12.9258      0.00000
    112      13.0472      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.3295      1.00000
      2      -7.8699      1.00000
      3      -7.6007      1.00000
      4      -6.8692      1.00000
      5      -6.3977      1.00000
      6      -6.2798      1.00000
      7      -6.1674      1.00000
      8      -5.9492      1.00000
      9      -5.8363      1.00000
     10      -5.7614      1.00000
     11      -5.7294      1.00000
     12      -5.6755      1.00000
     13      -5.4940      1.00000
     14      -5.1893      1.00000
     15      -5.1605      1.00000
     16      -5.1241      1.00000
     17      -5.0566      1.00000
     18      -4.8586      1.00000
     19      -4.8557      1.00000
     20      -4.7628      1.00000
     21      -4.5110      1.00000
     22      -4.4551      1.00000
     23      -4.3850      1.00000
     24      -4.3642      1.00000
     25      -4.2794      1.00000
     26      -4.2556      1.00000
     27      -3.8340      1.00000
     28      -3.7757      1.00000
     29      -3.6764      1.00000
     30      -3.6028      1.00000
     31      -3.4915      1.00000
     32      -3.3528      1.00000
     33      -3.2793      1.00000
     34      -3.2068      1.00000
     35      -3.1082      1.00000
     36      -3.0884      1.00000
     37      -3.0558      1.00000
     38      -3.0504      1.00000
     39      -2.8779      1.00000
     40      -2.8141      1.00000
     41      -2.7759      1.00000
     42      -2.6026      1.00000
     43      -2.5054      1.00000
     44      -2.3868      1.00000
     45      -2.2730      1.00000
     46      -2.1139      1.00000
     47      -2.1012      1.00000
     48      -1.9675      1.00000
     49      -1.9273      1.00000
     50      -1.8357      1.00000
     51      -1.7776      1.00000
     52      -1.7114      1.00000
     53      -1.6883      1.00000
     54      -1.6024      1.00000
     55      -1.2785      1.00000
     56      -1.1215      1.00000
     57      -1.0866      1.00000
     58      -0.9538      1.00000
     59      -0.7740      1.00000
     60      -0.7449      1.00000
     61      -0.5289      1.00000
     62      -0.3177      1.00000
     63      -0.2498      1.00000
     64      -0.0955      0.98291
     65       0.0954      0.00051
     66       0.2327      0.00000
     67       0.3042      0.00000
     68       0.8947      0.00000
     69       1.8196      0.00000
     70       1.9972      0.00000
     71       2.0323      0.00000
     72       2.2810      0.00000
     73       3.1221      0.00000
     74       3.4205      0.00000
     75       4.6780      0.00000
     76       4.9249      0.00000
     77       5.3544      0.00000
     78       5.5086      0.00000
     79       6.8070      0.00000
     80       6.9661      0.00000
     81       7.3341      0.00000
     82       7.4506      0.00000
     83       7.6038      0.00000
     84       7.6662      0.00000
     85       7.8596      0.00000
     86       7.9408      0.00000
     87       8.0193      0.00000
     88       8.3105      0.00000
     89       8.4223      0.00000
     90       8.5567      0.00000
     91       9.6103      0.00000
     92       9.6630      0.00000
     93       9.7473      0.00000
     94       9.7887      0.00000
     95       9.7927      0.00000
     96       9.8761      0.00000
     97      10.1810      0.00000
     98      10.2542      0.00000
     99      10.5924      0.00000
    100      10.8103      0.00000
    101      11.0747      0.00000
    102      11.1464      0.00000
    103      11.6366      0.00000
    104      11.8365      0.00000
    105      12.0094      0.00000
    106      12.1228      0.00000
    107      12.6053      0.00000
    108      12.6829      0.00000
    109      12.8170      0.00000
    110      12.8300      0.00000
    111      12.9258      0.00000
    112      13.0472      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
 -6.704  -0.000  -0.000  -0.010  -0.000  -6.801  -0.000  -0.000
 -0.000  -6.531   0.000   0.000  -0.010  -0.000  -6.633   0.000
 -0.000   0.000  -6.508  -0.000  -0.000  -0.000   0.000  -6.610
 -0.010   0.000  -0.000  -6.531  -0.000  -0.009   0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.704  -0.000  -0.009  -0.000
 -6.801  -0.000  -0.000  -0.009  -0.000  -6.881  -0.000  -0.000
 -0.000  -6.633   0.000   0.000  -0.009  -0.000  -6.718   0.000
 -0.000   0.000  -6.610  -0.000  -0.000  -0.000   0.000  -6.696
 -0.009   0.000  -0.000  -6.633  -0.000  -0.009   0.000  -0.000
 -0.000  -0.009  -0.000  -0.000  -6.801  -0.000  -0.009  -0.000
 -0.000  -0.000  -0.059   0.000  -0.000  -0.000  -0.000  -0.058
 -0.000  -0.000  -0.088   0.000  -0.000  -0.000  -0.000  -0.086
  0.000   0.003   0.000  -0.000   0.001   0.000   0.004   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000  -0.000   0.003   0.000   0.001  -0.000  -0.000
  0.000   0.007   0.000  -0.000   0.001   0.000   0.007   0.000
 -0.000  -0.000   0.002   0.000  -0.000  -0.000  -0.000   0.003
  0.001  -0.000  -0.000   0.007   0.000   0.001  -0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
 -6.700  -0.000  -0.000  -0.012  -0.000  -6.796  -0.000  -0.000
 -0.000  -6.527  -0.000   0.000  -0.012  -0.000  -6.628  -0.000
 -0.000  -0.000  -6.505  -0.000  -0.000  -0.000  -0.000  -6.607
 -0.012   0.000  -0.000  -6.527  -0.000  -0.011   0.000  -0.000
 -0.000  -0.012  -0.000  -0.000  -6.700  -0.000  -0.011  -0.000
 -6.796  -0.000  -0.000  -0.011  -0.000  -6.877  -0.000  -0.000
 -0.000  -6.628  -0.000   0.000  -0.011  -0.000  -6.714  -0.000
 -0.000  -0.000  -6.607  -0.000  -0.000  -0.000  -0.000  -6.693
 -0.011   0.000  -0.000  -6.628  -0.000  -0.011   0.000  -0.000
 -0.000  -0.011  -0.000  -0.000  -6.796  -0.000  -0.011  -0.000
 -0.000  -0.000  -0.059   0.000  -0.000  -0.000  -0.000  -0.058
 -0.000  -0.000  -0.087   0.000  -0.000  -0.000  -0.000  -0.085
  0.000   0.003   0.000  -0.000   0.001   0.000   0.004   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000  -0.000   0.003   0.000   0.001  -0.000  -0.000
  0.000   0.007   0.000  -0.000   0.001   0.000   0.007   0.000
 -0.000  -0.000   0.002   0.000  -0.000  -0.000  -0.000   0.003
  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
  2.557  -0.000   0.000  -0.274   0.000  -1.715   0.000   0.000   0.067   0.000  -0.000   0.000   0.000   0.000  -0.060  -0.000
 -0.000   4.489  -0.000  -0.000  -0.274   0.000  -2.591   0.000   0.000   0.083   0.000   0.000  -0.284   0.000   0.000   0.021
  0.000  -0.000   4.562  -0.000   0.000  -0.000   0.000  -2.977   0.000  -0.000   1.051  -0.183   0.000  -0.368   0.000  -0.000
 -0.274  -0.000  -0.000   4.489  -0.000   0.083   0.000   0.000  -2.591   0.000   0.000  -0.000   0.000   0.000  -0.284  -0.000
  0.000  -0.274   0.000  -0.000   2.557   0.000   0.067  -0.000   0.000  -1.715   0.000  -0.000  -0.060   0.000   0.000   0.003
 -1.715   0.000  -0.000   0.083   0.000   2.466  -0.000  -0.000   0.067  -0.000   0.000  -0.000  -0.000  -0.000   0.057   0.000
  0.000  -2.591   0.000   0.000   0.067  -0.000   2.566  -0.000  -0.000   0.067  -0.000   0.000   0.271  -0.000  -0.000  -0.019
  0.000   0.000  -2.977   0.000  -0.000  -0.000  -0.000   3.186  -0.000   0.000  -0.838   0.088  -0.000   0.410  -0.000   0.000
  0.067   0.000   0.000  -2.591   0.000   0.067  -0.000  -0.000   2.566  -0.000  -0.000   0.000  -0.000  -0.000   0.271   0.000
  0.000   0.083  -0.000   0.000  -1.715  -0.000   0.067   0.000  -0.000   2.466  -0.000   0.000   0.057  -0.000  -0.000  -0.003
 -0.000   0.000   1.051   0.000   0.000   0.000  -0.000  -0.838  -0.000  -0.000   2.413  -0.502  -0.000   0.193  -0.000   0.000
  0.000   0.000  -0.183  -0.000  -0.000  -0.000   0.000   0.088   0.000   0.000  -0.502   0.127   0.000  -0.075   0.000  -0.000
  0.000  -0.284   0.000   0.000  -0.060  -0.000   0.271  -0.000  -0.000   0.057  -0.000   0.000   0.255  -0.000  -0.000  -0.014
  0.000   0.000  -0.368   0.000   0.000  -0.000  -0.000   0.410  -0.000  -0.000   0.193  -0.075  -0.000   0.161  -0.000  -0.000
 -0.060   0.000   0.000  -0.284   0.000   0.057  -0.000  -0.000   0.271  -0.000  -0.000   0.000  -0.000  -0.000   0.255   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   0.016  -0.000  -0.000   0.000   0.000  -0.022   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
  0.041   0.000  -0.000  -0.046  -0.000  -0.025  -0.000   0.000   0.028   0.000   0.000  -0.000   0.000   0.000   0.002  -0.000
  0.000   0.033  -0.000  -0.000  -0.046  -0.000  -0.020   0.000   0.000   0.031   0.000  -0.000  -0.002   0.000  -0.000   0.000
 -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.000   0.005   0.000   0.000   0.002   0.000  -0.000   0.002  -0.000   0.000
 -0.046  -0.000  -0.000   0.033  -0.000   0.031  -0.000   0.000  -0.020   0.000   0.000  -0.000   0.000  -0.000  -0.002   0.000
 -0.000  -0.046  -0.000  -0.000   0.041   0.000   0.028   0.000   0.000  -0.025   0.000   0.000   0.002   0.000   0.000  -0.000
 -0.025  -0.000   0.000   0.031   0.000   0.014   0.000  -0.000  -0.018   0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
 -0.000  -0.020   0.000  -0.000   0.028   0.000   0.010  -0.000  -0.000  -0.018  -0.000   0.000   0.001  -0.000   0.000  -0.000
  0.000   0.000   0.005   0.000   0.000  -0.000  -0.000  -0.007  -0.000  -0.000  -0.001  -0.001   0.000  -0.002   0.000  -0.000
  0.028   0.000   0.000  -0.020   0.000  -0.018  -0.000  -0.000   0.010  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000   0.031   0.000   0.000  -0.025   0.000  -0.018  -0.000  -0.000   0.014  -0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.001  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.002  -0.000   0.000   0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.002  -0.000   0.000  -0.000  -0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.002  -0.000  -0.000  -0.002   0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -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)        -0.008        -0.041
    CHARGE:  cpu time      0.3716: real time      0.3716
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      2.7141: real time      2.7145
    STRESS:  cpu time      4.3470: real time      4.3483
    FORCOR:  cpu time      0.0626: real time      0.0626
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1438: real time      0.1438
    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   268.42598   268.42598   268.42598
  Ewald   37725.22898 37725.22900-44580.27292     0.00000    -0.00001     0.00001
  Hartree 39645.18622 39645.18623-38995.79396     0.00000    -0.00000     0.00000
  E(xc)    -560.96426  -560.96426  -566.48826     0.00000    -0.00000     0.00000
  Local  -79593.44648-79593.44646 81248.11745    -0.00005     0.00002    -0.00001
  n-local    32.62621    32.62621    40.40615     0.00000    -0.00000    -0.00000
  augment   625.44178   625.44174   659.79145     0.00004     0.00000    -0.00000
  Kinetic  1846.36693  1846.36693  1940.13239    -0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.13465   -11.13464    14.31828    -0.00001     0.00000     0.00000
  in kB     -32.65434   -32.65432    41.99091    -0.00002     0.00000     0.00001
  external pressure =       -7.77 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
 -----------------------------------------------------------------------------------------------
   0.169E-05 -.862E-05 0.189E+04   0.197E-06 -.608E-07 -.189E+04   0.113E-06 -.928E-07 -.122E+01   -.208E-05 0.871E-05 -.101E-03
   -.189E-05 -.139E+00 0.189E+04   -.193E-06 0.142E+00 -.189E+04   -.552E-07 -.138E-01 -.122E+01   0.210E-05 0.547E-06 -.978E-04
   -.120E+00 0.693E-01 0.189E+04   0.123E+00 -.709E-01 -.189E+04   -.120E-01 0.692E-02 -.122E+01   -.691E-05 -.344E-05 -.108E-03
   0.120E+00 0.693E-01 0.189E+04   -.123E+00 -.709E-01 -.189E+04   0.120E-01 0.692E-02 -.122E+01   0.701E-05 -.579E-05 -.103E-03
   0.262E+01 -.151E+01 0.130E+03   -.259E+01 0.150E+01 -.130E+03   -.104E+00 0.601E-01 0.457E+00   0.149E-04 -.129E-04 -.683E-04
   -.262E+01 -.151E+01 0.130E+03   0.259E+01 0.150E+01 -.130E+03   0.104E+00 0.601E-01 0.457E+00   -.149E-04 -.772E-05 -.728E-04
   -.326E-05 -.930E-06 0.135E+03   -.104E-05 -.949E-06 -.133E+03   -.611E-08 0.115E-06 -.526E+00   0.448E-05 0.175E-05 -.613E-04
   0.247E-05 0.302E+01 0.130E+03   0.195E-05 -.300E+01 -.130E+03   -.134E-06 -.120E+00 0.457E+00   -.448E-05 0.188E-04 -.692E-04
   0.764E+02 0.441E+02 -.163E+04   -.784E+02 -.452E+02 0.163E+04   0.158E+01 0.913E+00 0.106E+01   0.777E-05 0.138E-04 0.475E-04
   -.764E+02 0.441E+02 -.163E+04   0.784E+02 -.452E+02 0.163E+04   -.158E+01 0.913E+00 0.106E+01   -.770E-05 0.118E-04 0.501E-04
   -.106E-04 -.883E+02 -.163E+04   0.122E-04 0.905E+02 0.163E+04   0.876E-06 -.183E+01 0.106E+01   -.177E-05 -.176E-04 0.412E-04
   0.727E-05 0.651E-05 -.170E+04   -.896E-05 0.186E-05 0.170E+04   -.436E-06 -.279E-06 0.142E+01   0.180E-05 -.848E-05 0.433E-04
   -.561E-05 0.100E-04 -.148E+04   0.701E-05 -.130E-04 0.151E+04   -.870E-06 0.164E-05 -.318E+02   0.175E-06 0.971E-06 0.675E-04
 -----------------------------------------------------------------------------------------------
   0.439E-06 -.390E-05 0.312E+02   -.121E-13 0.263E-14 0.682E-12   -.612E-06 0.365E-05 -.312E+02   0.391E-06 0.507E-06 -.432E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.000000     -0.000000     -1.019126
      4.15779      0.80017      8.00000        -0.000000     -0.010805     -1.069458
      2.77186      3.20067      8.00000        -0.009358      0.005403     -1.069458
      5.54372      3.20067      8.00000         0.009358      0.005403     -1.069459
      5.54372      1.60033     10.26321        -0.082375      0.047559      0.159041
      2.77186      1.60033     10.26321         0.082375      0.047559      0.159041
      6.92965      4.00083     10.26321         0.000000     -0.000000      1.328030
      4.15779      4.00083     10.26321        -0.000000     -0.095118      0.159041
      8.28405      4.78280     12.55245        -0.352787     -0.203682      0.792533
      5.57524      4.78280     12.55245         0.352786     -0.203681      0.792533
      6.92965      2.43690     12.55245         0.000001      0.407364      0.792533
      4.15779      2.40050     12.54559        -0.000000     -0.000000      0.521662
      1.38593      0.80017     13.81776         0.000001     -0.000000     -0.476912
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000671


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -75.89714099 eV

  energy  without entropy=      -75.88773497  energy(sigma->0) =      -75.89243798
 d Force = 0.1716560E+00[ 0.120E+00, 0.223E+00]  d Energy = 0.1716161E+00 0.399E-04
 d Force = 0.1581700E+03[ 0.157E+03, 0.160E+03]  d Ewald  = 0.1581724E+03-0.239E-02
 


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


    POTLOK:  cpu time      2.9896: real time      2.9904


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


 Steepest descent step on ions:
 trial-energy change:   -0.171616  1 .order   -0.171656   -0.222814   -0.120498
  (g-gl).g = 0.223E+00      g.g   = 0.223E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.223E+00   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   2.17771  (harmonic =   2.17771) maximal distance =0.07926726
 next E    =   -75.968137   (d E  =  -0.24261)


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


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.3370: real time      0.3373
    FEWALD:  cpu time      0.0102: real time      0.0102
    ORTHCH:  cpu time      0.3152: real time      0.3153
     LOOP+:  cpu time    147.9509: real time    147.9971


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




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


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.9183: real time      2.9192
     EDDAV:  cpu time      2.2332: real time      2.2337
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3190: real time      0.3192
    MIXING:  cpu time      0.0931: real time      0.0931
    --------------------------------------------
      LOOP:  cpu time      5.6762: real time      5.6779

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2049657E-01  (-0.5016060E+01)
 number of electron     126.0000005 magnetization       0.4900600
 augmentation part       37.8050499 magnetization       0.2561981

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004417 electrons x Angstroem
 Tr[quadrupol]      -639.608385

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.034210 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12829E+00    rms(broyden)= 0.12828E+00
  rms(prec ) = 0.13110E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39176508
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40113.48406186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.95444645
  PAW double counting   =     11275.52958840   -10971.55949073
  entropy T*S    EENTRO =        -0.00895053
  eigenvalues    EBANDS =      -469.27294374
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.91763692 eV

  energy without entropy =      -75.90868639  energy(sigma->0) =      -75.91316166


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




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


    POTLOK:  cpu time      0.0895: real time      0.0896
    SETDIJ:  cpu time      2.9104: real time      2.9110
     EDDAV:  cpu time      2.4511: real time      2.4516
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3305: real time      0.3306
    MIXING:  cpu time      0.0945: real time      0.0946
    --------------------------------------------
      LOOP:  cpu time      5.8768: real time      5.8781

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.6742234E-01  (-0.6950471E-01)
 number of electron     126.0000005 magnetization       0.4906695
 augmentation part       37.8096036 magnetization       0.2643617

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.003797 electrons x Angstroem
 Tr[quadrupol]      -639.625859

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000002 eV
 added-field ion interaction          0.029412 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16129E+00    rms(broyden)= 0.16129E+00
  rms(prec ) = 0.18341E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4046
  0.4046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.45538773
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40113.98449620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.97345583
  PAW double counting   =     11271.86258671   -10967.82703881
  entropy T*S    EENTRO =        -0.00496191
  eigenvalues    EBANDS =      -468.99200261
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.98505926 eV

  energy without entropy =      -75.98009735  energy(sigma->0) =      -75.98257830


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




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


    POTLOK:  cpu time      0.1123: real time      0.1125
    SETDIJ:  cpu time      2.9103: real time      2.9110
     EDDAV:  cpu time      2.3617: real time      2.3623
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3082: real time      0.3082
    MIXING:  cpu time      0.0946: real time      0.0946
    --------------------------------------------
      LOOP:  cpu time      5.7880: real time      5.7895

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.9436171E-02  (-0.1991690E-01)
 number of electron     126.0000005 magnetization       0.4954876
 augmentation part       37.7993030 magnetization       0.2311670

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.026149 electrons x Angstroem
 Tr[quadrupol]      -639.600282

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000113 eV
 added-field ion interaction         -0.202531 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21279E+00    rms(broyden)= 0.21279E+00
  rms(prec ) = 0.25948E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5359
  0.9262  0.1456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.22333340
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40113.77338921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.97900053
  PAW double counting   =     11268.66260220   -10964.61499663
  entropy T*S    EENTRO =        -0.01564026
  eigenvalues    EBANDS =      -468.98741548
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.99449543 eV

  energy without entropy =      -75.97885517  energy(sigma->0) =      -75.98667530


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




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


    POTLOK:  cpu time      0.1014: real time      0.1015
    SETDIJ:  cpu time      2.9037: real time      2.9043
     EDDAV:  cpu time      2.3580: real time      2.3586
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3066: real time      0.3066
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      5.7665: real time      5.7678

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2203385E-01  (-0.1245226E-01)
 number of electron     126.0000005 magnetization       0.4995066
 augmentation part       37.8058714 magnetization       0.2728076

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007341 electrons x Angstroem
 Tr[quadrupol]      -639.628959

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.056855 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74779E-01    rms(broyden)= 0.74777E-01
  rms(prec ) = 0.96209E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7002
  1.4327  0.5404  0.1275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48282388
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.23392886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.96985517
  PAW double counting   =     11261.91864327   -10957.84524000
  entropy T*S    EENTRO =        -0.00605693
  eigenvalues    EBANDS =      -468.79056811
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.97246158 eV

  energy without entropy =      -75.96640466  energy(sigma->0) =      -75.96943312


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




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


    POTLOK:  cpu time      0.1004: real time      0.1005
    SETDIJ:  cpu time      2.9083: real time      2.9097
     EDDAV:  cpu time      2.3588: real time      2.3594
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3066: real time      0.3067
    MIXING:  cpu time      0.0976: real time      0.0976
    --------------------------------------------
      LOOP:  cpu time      5.7725: real time      5.7746

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3938221E-02  (-0.2543077E-02)
 number of electron     126.0000005 magnetization       0.5049420
 augmentation part       37.7971193 magnetization       0.2636463

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.013206 electrons x Angstroem
 Tr[quadrupol]      -639.650252

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction         -0.102284 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58551E-01    rms(broyden)= 0.58551E-01
  rms(prec ) = 0.72671E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.1026  0.6194  0.3864  0.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.32366472
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40115.17877187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.97276743
  PAW double counting   =     11255.21533470   -10951.12008337
  entropy T*S    EENTRO =        -0.00836032
  eigenvalues    EBANDS =      -467.70508467
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96852336 eV

  energy without entropy =      -75.96016304  energy(sigma->0) =      -75.96434320


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




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


    POTLOK:  cpu time      0.1016: real time      0.1017
    SETDIJ:  cpu time      2.9285: real time      2.9293
     EDDAV:  cpu time      2.3827: real time      2.3837
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3264: real time      0.3266
    MIXING:  cpu time      0.0995: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time      5.8396: real time      5.8418

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.2628526E-02  (-0.1123810E-02)
 number of electron     126.0000005 magnetization       0.5068021
 augmentation part       37.8020061 magnetization       0.2706717

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.003947 electrons x Angstroem
 Tr[quadrupol]      -639.630521

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.030568 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23409E-01    rms(broyden)= 0.23409E-01
  rms(prec ) = 0.25415E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8356
  2.2751  0.7320  0.7320  0.1250  0.3139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39540747
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.58352497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98040264
  PAW double counting   =     11247.43789253   -10943.32708497
  entropy T*S    EENTRO =        -0.00741781
  eigenvalues    EBANDS =      -468.39357972
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96589484 eV

  energy without entropy =      -75.95847702  energy(sigma->0) =      -75.96218593


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




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


    POTLOK:  cpu time      0.1018: real time      0.1019
    SETDIJ:  cpu time      2.9129: real time      2.9137
     EDDAV:  cpu time      2.3494: real time      2.3499
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3164: real time      0.3165
    MIXING:  cpu time      0.0991: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      5.7805: real time      5.7820

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4116476E-03  (-0.2212079E-03)
 number of electron     126.0000005 magnetization       0.5082106
 augmentation part       37.8008366 magnetization       0.2743631

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.005580 electrons x Angstroem
 Tr[quadrupol]      -639.631921

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction         -0.043216 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12528E-01    rms(broyden)= 0.12528E-01
  rms(prec ) = 0.13556E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8339
  2.3760  0.8601  0.8601  0.1250  0.4686  0.3134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38275709
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.58867910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.97834689
  PAW double counting   =     11246.70505494   -10942.59163915
  entropy T*S    EENTRO =        -0.00708703
  eigenvalues    EBANDS =      -468.37624685
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96548319 eV

  energy without entropy =      -75.95839616  energy(sigma->0) =      -75.96193968


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




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


    POTLOK:  cpu time      0.1038: real time      0.1038
    SETDIJ:  cpu time      2.9034: real time      2.9040
     EDDAV:  cpu time      2.3417: real time      2.3422
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3110: real time      0.3110
    MIXING:  cpu time      0.1015: real time      0.1015
    --------------------------------------------
      LOOP:  cpu time      5.7622: real time      5.7634

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.5228230E-04  (-0.3908244E-04)
 number of electron     126.0000005 magnetization       0.5099142
 augmentation part       37.8010930 magnetization       0.2750647

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004919 electrons x Angstroem
 Tr[quadrupol]      -639.631110

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.038098 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.93425E-02    rms(broyden)= 0.93422E-02
  rms(prec ) = 0.10542E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8687
  2.3244  1.1720  1.1720  0.1250  0.5585  0.4175  0.3111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38787579
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.52490607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.97750069
  PAW double counting   =     11246.14103930   -10942.02662213
  entropy T*S    EENTRO =        -0.00687464
  eigenvalues    EBANDS =      -468.44545384
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96543091 eV

  energy without entropy =      -75.95855626  energy(sigma->0) =      -75.96199359


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




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


    POTLOK:  cpu time      0.1011: real time      0.1012
    SETDIJ:  cpu time      2.9023: real time      2.9029
     EDDAV:  cpu time      2.3989: real time      2.3996
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3099: real time      0.3100
    MIXING:  cpu time      0.1029: real time      0.1029
    --------------------------------------------
      LOOP:  cpu time      5.8160: real time      5.8175

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.7850525E-05  (-0.1887133E-04)
 number of electron     126.0000005 magnetization       0.5113337
 augmentation part       37.8019172 magnetization       0.2765692

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.005063 electrons x Angstroem
 Tr[quadrupol]      -639.628016

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.039213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68108E-02    rms(broyden)= 0.68107E-02
  rms(prec ) = 0.77662E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8661
  2.2380  1.4719  1.1714  0.1250  0.6046  0.6046  0.3088  0.4042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38676066
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.44747238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98013505
  PAW double counting   =     11245.77254162   -10941.65864020
  entropy T*S    EENTRO =        -0.00684008
  eigenvalues    EBANDS =      -468.52391772
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96542306 eV

  energy without entropy =      -75.95858297  energy(sigma->0) =      -75.96200302


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




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


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9084: real time      2.9097
     EDDAV:  cpu time      2.3341: real time      2.3346
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3103: real time      0.3104
    MIXING:  cpu time      0.1047: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time      5.7586: real time      5.7607

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.7995659E-05  (-0.8792621E-05)
 number of electron     126.0000005 magnetization       0.5127519
 augmentation part       37.8017751 magnetization       0.2775933

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.005172 electrons x Angstroem
 Tr[quadrupol]      -639.629024

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.040056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33023E-02    rms(broyden)= 0.33023E-02
  rms(prec ) = 0.36367E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8891
  2.1392  2.1392  0.9065  0.7592  0.7592  0.1250  0.4826  0.3089  0.3823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38591716
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.48601750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98072375
  PAW double counting   =     11245.67737938   -10941.56318355
  entropy T*S    EENTRO =        -0.00688149
  eigenvalues    EBANDS =      -468.48537881
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96543105 eV

  energy without entropy =      -75.95854957  energy(sigma->0) =      -75.96199031


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




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


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9042: real time      2.9051
     EDDAV:  cpu time      2.4237: real time      2.4243
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3093: real time      0.3095
    MIXING:  cpu time      0.1058: real time      0.1059
    --------------------------------------------
      LOOP:  cpu time      5.8442: real time      5.8460

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.1876543E-04  (-0.2921305E-05)
 number of electron     126.0000005 magnetization       0.5142506
 augmentation part       37.8015540 magnetization       0.2789309

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.005089 electrons x Angstroem
 Tr[quadrupol]      -639.629713

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.039414 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19185E-02    rms(broyden)= 0.19185E-02
  rms(prec ) = 0.20528E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9305
  2.3585  2.3585  0.9728  0.9728  0.8609  0.1250  0.5564  0.3085  0.4095  0.3826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38655974
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.50535280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98085011
  PAW double counting   =     11245.52706667   -10941.41204900
  entropy T*S    EENTRO =        -0.00690236
  eigenvalues    EBANDS =      -468.46763218
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96544982 eV

  energy without entropy =      -75.95854745  energy(sigma->0) =      -75.96199864


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




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


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.8989: real time      2.8997
     EDDAV:  cpu time      2.3176: real time      2.3181
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3190: real time      0.3190
    MIXING:  cpu time      0.1188: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      5.7556: real time      5.7570

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1625496E-04  (-0.1487420E-05)
 number of electron     126.0000005 magnetization       0.5159011
 augmentation part       37.8017088 magnetization       0.2804283

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.005175 electrons x Angstroem
 Tr[quadrupol]      -639.630709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.040084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13000E-02    rms(broyden)= 0.13000E-02
  rms(prec ) = 0.13548E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0207
  3.0757  2.1549  1.2226  1.2226  1.0114  0.1250  0.7291  0.5804  0.3085  0.4244
  0.3732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38588978
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.54014047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98138293
  PAW double counting   =     11245.38890663   -10941.27389396
  entropy T*S    EENTRO =        -0.00689899
  eigenvalues    EBANDS =      -468.43272200
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96546607 eV

  energy without entropy =      -75.95856708  energy(sigma->0) =      -75.96201658


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




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


    POTLOK:  cpu time      0.1123: real time      0.1125
    SETDIJ:  cpu time      2.8932: real time      2.8939
     EDDAV:  cpu time      2.3834: real time      2.3839
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3074: real time      0.3074
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      5.8165: real time      5.8180

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.6092529E-04  (-0.8801113E-06)
 number of electron     126.0000005 magnetization       0.5167791
 augmentation part       37.8016529 magnetization       0.2811504

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004985 electrons x Angstroem
 Tr[quadrupol]      -639.632391

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.038606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87150E-03    rms(broyden)= 0.87149E-03
  rms(prec ) = 0.91160E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0355
  3.0319  2.0088  2.0088  1.0511  1.0511  0.1250  0.8149  0.6670  0.5748  0.3086
  0.4117  0.3727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38736750
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.58697610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98146700
  PAW double counting   =     11245.35169329   -10941.23654493
  entropy T*S    EENTRO =        -0.00685652
  eigenvalues    EBANDS =      -468.38768724
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96552700 eV

  energy without entropy =      -75.95867048  energy(sigma->0) =      -75.96209874


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1121
    SETDIJ:  cpu time      2.8942: real time      2.8951
     EDDAV:  cpu time      1.9470: real time      1.9480
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3096: real time      0.3097
    MIXING:  cpu time      0.1219: real time      0.1219
    --------------------------------------------
      LOOP:  cpu time      5.3855: real time      5.3875

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.8636167E-04  (-0.9155249E-07)
 number of electron     126.0000005 magnetization       0.5177518
 augmentation part       37.8016832 magnetization       0.2820720

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004971 electrons x Angstroem
 Tr[quadrupol]      -639.632993

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.038500 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64258E-03    rms(broyden)= 0.64257E-03
  rms(prec ) = 0.65561E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0523
  3.2669  2.3995  1.7620  1.1067  1.1067  0.9340  0.1250  0.6595  0.6595  0.5662
  0.3086  0.4132  0.3726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38747352
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.60334906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98157678
  PAW double counting   =     11245.35583147   -10941.24081625
  entropy T*S    EENTRO =        -0.00685151
  eigenvalues    EBANDS =      -468.37148831
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96561336 eV

  energy without entropy =      -75.95876185  energy(sigma->0) =      -75.96218760


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1120: real time      0.1121
    SETDIJ:  cpu time      2.8841: real time      2.8849
     EDDAV:  cpu time      1.9661: real time      1.9671
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3071: real time      0.3072
    MIXING:  cpu time      0.1210: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      5.3912: real time      5.3931

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1322480E-03  (-0.1071661E-06)
 number of electron     126.0000005 magnetization       0.5192202
 augmentation part       37.8016551 magnetization       0.2833050

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004947 electrons x Angstroem
 Tr[quadrupol]      -639.633781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.038318 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52779E-03    rms(broyden)= 0.52779E-03
  rms(prec ) = 0.54599E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1406
  4.2772  2.6087  1.6475  1.4075  1.1104  1.1104  0.9055  0.1250  0.6345  0.5681
  0.3086  0.3721  0.4134  0.4793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38765628
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.62339438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98157960
  PAW double counting   =     11245.35391943   -10941.23895922
  entropy T*S    EENTRO =        -0.00685703
  eigenvalues    EBANDS =      -468.35170029
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96574561 eV

  energy without entropy =      -75.95888858  energy(sigma->0) =      -75.96231709


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.8832: real time      2.8839
     EDDAV:  cpu time      2.1913: real time      2.1918
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3058: real time      0.3059
    MIXING:  cpu time      0.1233: real time      0.1233
    --------------------------------------------
      LOOP:  cpu time      5.6162: real time      5.6178

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2371281E-03  (-0.2377057E-06)
 number of electron     126.0000005 magnetization       0.5197313
 augmentation part       37.8016433 magnetization       0.2836297

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004858 electrons x Angstroem
 Tr[quadrupol]      -639.634957

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.037623 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32005E-03    rms(broyden)= 0.32005E-03
  rms(prec ) = 0.32221E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2776
  5.5354  2.8520  2.1636  1.7492  1.1304  1.1304  0.8782  0.8782  0.1250  0.5887
  0.5887  0.3086  0.3720  0.4139  0.4500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38835142
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.65019970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98149490
  PAW double counting   =     11245.34503379   -10941.23012537
  entropy T*S    EENTRO =        -0.00684641
  eigenvalues    EBANDS =      -468.32570136
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96598274 eV

  energy without entropy =      -75.95913633  energy(sigma->0) =      -75.96255953


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1125: real time      0.1126
    SETDIJ:  cpu time      2.8834: real time      2.8841
     EDDAV:  cpu time      2.2319: real time      2.2324
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3164: real time      0.3164
    MIXING:  cpu time      0.1155: real time      0.1155
    --------------------------------------------
      LOOP:  cpu time      5.6605: real time      5.6618

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2384840E-03  (-0.3177765E-06)
 number of electron     126.0000005 magnetization       0.5199755
 augmentation part       37.8016560 magnetization       0.2837444

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004808 electrons x Angstroem
 Tr[quadrupol]      -639.635430

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.037237 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25953E-03    rms(broyden)= 0.25953E-03
  rms(prec ) = 0.29194E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3768
  6.7536  3.1193  2.5349  1.6525  1.1926  1.1926  0.9807  0.9807  0.1250  0.7565
  0.6223  0.5723  0.3086  0.3721  0.4146  0.4498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38873741
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.65644286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98122886
  PAW double counting   =     11245.34122004   -10941.22630066
  entropy T*S    EENTRO =        -0.00684502
  eigenvalues    EBANDS =      -468.31982898
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96622122 eV

  energy without entropy =      -75.95937620  energy(sigma->0) =      -75.96279871


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0880
    SETDIJ:  cpu time      2.9010: real time      2.9018
     EDDAV:  cpu time      2.1094: real time      2.1100
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3156: real time      0.3158
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      5.5329: real time      5.5345

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1292548E-03  (-0.1460621E-06)
 number of electron     126.0000005 magnetization       0.5200744
 augmentation part       37.8016563 magnetization       0.2837387

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004810 electrons x Angstroem
 Tr[quadrupol]      -639.635565

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.037251 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98150E-04    rms(broyden)= 0.98148E-04
  rms(prec ) = 0.10211E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4204
  7.8897  3.1171  2.5840  1.6592  1.3313  1.1406  1.1406  0.1250  0.8832  0.8832
  0.6369  0.6369  0.5723  0.3086  0.3721  0.4143  0.4521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38872349
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.65501829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98105727
  PAW double counting   =     11245.33606289   -10941.22110630
  entropy T*S    EENTRO =        -0.00685854
  eigenvalues    EBANDS =      -468.32122100
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96635047 eV

  energy without entropy =      -75.95949193  energy(sigma->0) =      -75.96292120


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0894
    SETDIJ:  cpu time      2.9069: real time      2.9079
     EDDAV:  cpu time      1.9166: real time      1.9171
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3153: real time      0.3153
    MIXING:  cpu time      0.1204: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      5.3493: real time      5.3509

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1611096E-04  (-0.1025199E-07)
 number of electron     126.0000005 magnetization       0.5200941
 augmentation part       37.8016538 magnetization       0.2837503

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004802 electrons x Angstroem
 Tr[quadrupol]      -639.635601

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.037195 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53650E-04    rms(broyden)= 0.53649E-04
  rms(prec ) = 0.58052E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4458
  8.2406  3.1584  2.5669  1.7362  1.7362  1.1867  1.1867  0.9487  0.9487  0.1250
  0.7355  0.7355  0.3086  0.5857  0.5857  0.3720  0.4144  0.4523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38877886
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.65408635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98102457
  PAW double counting   =     11245.33538870   -10941.22041189
  entropy T*S    EENTRO =        -0.00685695
  eigenvalues    EBANDS =      -468.32221352
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96636659 eV

  energy without entropy =      -75.95950963  energy(sigma->0) =      -75.96293811


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




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0894
    SETDIJ:  cpu time      2.9045: real time      2.9053
     EDDAV:  cpu time      1.8973: real time      1.8978
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3157: real time      0.3159
    MIXING:  cpu time      0.1224: real time      0.1225
    --------------------------------------------
      LOOP:  cpu time      5.3300: real time      5.3317

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6482660E-05  (-0.8040925E-08)
 number of electron     126.0000005 magnetization       0.5200857
 augmentation part       37.8016576 magnetization       0.2837453

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004794 electrons x Angstroem
 Tr[quadrupol]      -639.635522

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.037132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37519E-04    rms(broyden)= 0.37519E-04
  rms(prec ) = 0.42106E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4349
  8.3289  3.2607  2.5593  1.9759  1.7881  1.2194  1.2194  0.9525  0.9525  0.1250
  0.7413  0.7413  0.3086  0.6684  0.6071  0.5775  0.3720  0.4144  0.4517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38884179
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.64960998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98099534
  PAW double counting   =     11245.33594177   -10941.22094765
  entropy T*S    EENTRO =        -0.00685495
  eigenvalues    EBANDS =      -468.32674939
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96637307 eV

  energy without entropy =      -75.95951812  energy(sigma->0) =      -75.96294559


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




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0896
    SETDIJ:  cpu time      2.9093: real time      2.9107
     EDDAV:  cpu time      1.9307: real time      1.9312
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3169: real time      0.3169
    MIXING:  cpu time      0.1256: real time      0.1256
    --------------------------------------------
      LOOP:  cpu time      5.3729: real time      5.3749

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.2097579E-05  (-0.1958196E-08)
 number of electron     126.0000005 magnetization       0.5200735
 augmentation part       37.8016585 magnetization       0.2837311

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004794 electrons x Angstroem
 Tr[quadrupol]      -639.635443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.037130 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22482E-04    rms(broyden)= 0.22482E-04
  rms(prec ) = 0.24056E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4415
  8.3785  3.1870  2.5285  2.5285  1.7198  1.2858  1.2858  1.0171  1.0171  0.1250
  0.8153  0.8153  0.7638  0.3086  0.6359  0.5918  0.5878  0.3720  0.4144  0.4518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38884420
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.64617762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98098175
  PAW double counting   =     11245.33700047   -10941.22199562
  entropy T*S    EENTRO =        -0.00685546
  eigenvalues    EBANDS =      -468.33018289
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96637517 eV

  energy without entropy =      -75.95951970  energy(sigma->0) =      -75.96294743


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




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      2.9052: real time      2.9058
     EDDAV:  cpu time      1.8651: real time      1.8655
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3113: real time      0.3113
    MIXING:  cpu time      0.1285: real time      0.1285
    --------------------------------------------
      LOOP:  cpu time      5.3215: real time      5.3227

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.3131368E-05  (-0.7172642E-09)
 number of electron     126.0000005 magnetization       0.5200471
 augmentation part       37.8016579 magnetization       0.2837081

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004794 electrons x Angstroem
 Tr[quadrupol]      -639.635349

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.037132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17748E-04    rms(broyden)= 0.17748E-04
  rms(prec ) = 0.19355E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5032
  8.4244  3.7179  3.1012  2.6803  1.8255  1.6018  1.2110  1.2110  0.1250  0.9668
  0.9668  0.8331  0.8331  0.3086  0.7254  0.3720  0.4144  0.4518  0.6201  0.5880
  0.5880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38884216
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.64231504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98096518
  PAW double counting   =     11245.33875737   -10941.22374251
  entropy T*S    EENTRO =        -0.00685553
  eigenvalues    EBANDS =      -468.33403995
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96637830 eV

  energy without entropy =      -75.95952277  energy(sigma->0) =      -75.96295053


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1107
    SETDIJ:  cpu time      2.9018: real time      2.9026
     EDDAV:  cpu time      1.8969: real time      1.8978
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3132: real time      0.3133
    MIXING:  cpu time      0.1310: real time      0.1311
    --------------------------------------------
      LOOP:  cpu time      5.3544: real time      5.3564

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.3862850E-05  (-0.9186608E-09)
 number of electron     126.0000005 magnetization       0.5200331
 augmentation part       37.8016590 magnetization       0.2837005

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004794 electrons x Angstroem
 Tr[quadrupol]      -639.635221

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.037133 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12873E-04    rms(broyden)= 0.12873E-04
  rms(prec ) = 0.14618E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5344
  8.4579  5.0059  3.0341  2.7032  2.0343  1.6331  1.2375  1.2375  0.1250  0.9978
  0.9978  0.8160  0.8160  0.3086  0.7538  0.3720  0.4144  0.4519  0.6379  0.5901
  0.5901  0.5416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38884164
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.63740183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98093912
  PAW double counting   =     11245.34105909   -10941.22603740
  entropy T*S    EENTRO =        -0.00685545
  eigenvalues    EBANDS =      -468.33893734
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96638216 eV

  energy without entropy =      -75.95952671  energy(sigma->0) =      -75.96295444


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




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.9007: real time      2.9014
     EDDAV:  cpu time      1.9056: real time      1.9063
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3131: real time      0.3132
    MIXING:  cpu time      0.1338: real time      0.1338
    --------------------------------------------
      LOOP:  cpu time      5.3664: real time      5.3680

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1418397E-05  (-0.2945277E-09)
 number of electron     126.0000005 magnetization       0.5200242
 augmentation part       37.8016600 magnetization       0.2836946

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004794 electrons x Angstroem
 Tr[quadrupol]      -639.635163

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.037132 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74674E-05    rms(broyden)= 0.74674E-05
  rms(prec ) = 0.78820E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5932
  8.5331  6.5667  2.9404  2.7801  2.2863  1.5948  1.2791  1.2791  0.1250  1.0783
  1.0783  0.8760  0.8760  0.8470  0.7266  0.3086  0.6201  0.5942  0.5846  0.3720
  0.4144  0.4518  0.4319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38884241
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.63542894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98092818
  PAW double counting   =     11245.34181669   -10941.22679434
  entropy T*S    EENTRO =        -0.00685532
  eigenvalues    EBANDS =      -468.34090226
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96638358 eV

  energy without entropy =      -75.95952826  energy(sigma->0) =      -75.96295592


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




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.1110: real time      0.1111
    SETDIJ:  cpu time      2.8988: real time      2.8997
     EDDAV:  cpu time      1.8809: real time      1.8813
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8915: real time      4.8929

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.7202252E-06  (-0.1836669E-09)
 number of electron     126.0000005 magnetization       0.5200242
 augmentation part       37.8016600 magnetization       0.2836946

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004794 electrons x Angstroem
 Tr[quadrupol]      -639.635124

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.037134 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38884052
  Ewald energy   TEWEN  =     30687.80100805
  -Hartree energ DENC   =    -40114.63445355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.98092350
  PAW double counting   =     11245.34180988   -10941.22678846
  entropy T*S    EENTRO =        -0.00685512
  eigenvalues    EBANDS =      -468.34187107
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.96638430 eV

  energy without entropy =      -75.95952918  energy(sigma->0) =      -75.96295674


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7922       2 -73.8570       3 -73.8570       4 -73.8570       5 -74.1709
       6 -74.1709       7 -74.4829       8 -74.1709       9 -74.3867      10 -74.3867
      11 -74.3867      12 -73.5683      13 -76.8126
 
 
 
 E-fermi :  -0.0122     XC(G=0):  -5.4598     alpha+bet : -5.6409

 val. band max:       -0.0686574488   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0531126966   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.1217701454
 Fermi energy:        -0.0122072919

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.2543      1.00000
      2      -9.3868      1.00000
      3      -7.7652      1.00000
      4      -7.3054      1.00000
      5      -7.0134      1.00000
      6      -7.0134      1.00000
      7      -6.8930      1.00000
      8      -6.8104      1.00000
      9      -6.8104      1.00000
     10      -6.7781      1.00000
     11      -6.2521      1.00000
     12      -6.2351      1.00000
     13      -6.2351      1.00000
     14      -6.0444      1.00000
     15      -6.0444      1.00000
     16      -6.0235      1.00000
     17      -5.3956      1.00000
     18      -5.3956      1.00000
     19      -4.6069      1.00000
     20      -4.3519      1.00000
     21      -4.2541      1.00000
     22      -4.2541      1.00000
     23      -4.0297      1.00000
     24      -4.0297      1.00000
     25      -3.9476      1.00000
     26      -3.8151      1.00000
     27      -3.8151      1.00000
     28      -3.3932      1.00000
     29      -3.3850      1.00000
     30      -3.3850      1.00000
     31      -3.2955      1.00000
     32      -3.2955      1.00000
     33      -3.1265      1.00000
     34      -2.9982      1.00000
     35      -2.9982      1.00000
     36      -2.8796      1.00000
     37      -2.5698      1.00000
     38      -2.5698      1.00000
     39      -2.4276      1.00000
     40      -1.7612      1.00000
     41      -1.6798      1.00000
     42      -1.6798      1.00000
     43      -1.4733      1.00000
     44      -1.4733      1.00000
     45      -1.2797      1.00000
     46      -1.2797      1.00000
     47      -1.0510      1.00000
     48      -0.8028      1.00000
     49      -0.8028      1.00000
     50      -0.5377      1.00000
     51      -0.4741      1.00000
     52      -0.4500      1.00000
     53      -0.4500      1.00000
     54      -0.2505      1.00000
     55      -0.2505      1.00000
     56      -0.1839      1.00000
     57      -0.1077      0.99655
     58      -0.1077      0.99655
     59      -0.0920      0.98795
     60      -0.0920      0.98795
     61      -0.0787      0.96990
     62       0.0788      0.00502
     63       0.2754      0.00000
     64       0.2754      0.00000
     65       0.3099      0.00000
     66       0.3601      0.00000
     67       0.3601      0.00000
     68       0.8322      0.00000
     69       1.2403      0.00000
     70       1.2403      0.00000
     71       1.6618      0.00000
     72       2.5879      0.00000
     73       2.5879      0.00000
     74       2.6873      0.00000
     75       2.7234      0.00000
     76       2.7234      0.00000
     77       4.0943      0.00000
     78       5.4985      0.00000
     79       5.8675      0.00000
     80       5.9220      0.00000
     81       5.9220      0.00000
     82       6.0032      0.00000
     83       6.3598      0.00000
     84       6.3598      0.00000
     85       6.6371      0.00000
     86       6.8659      0.00000
     87       7.3539      0.00000
     88       7.6689      0.00000
     89       7.6689      0.00000
     90       8.3247      0.00000
     91       8.7935      0.00000
     92       9.5774      0.00000
     93       9.8541      0.00000
     94       9.8541      0.00000
     95      10.7815      0.00000
     96      10.7815      0.00000
     97      10.9809      0.00000
     98      11.1342      0.00000
     99      11.1342      0.00000
    100      11.1392      0.00000
    101      11.2097      0.00000
    102      11.2097      0.00000
    103      11.2979      0.00000
    104      11.5897      0.00000
    105      12.1580      0.00000
    106      12.2539      0.00000
    107      12.2539      0.00000
    108      12.3495      0.00000
    109      12.6258      0.00000
    110      12.6258      0.00000
    111      12.6577      0.00000
    112      12.7074      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.2253      1.00000
      2      -7.8800      1.00000
      3      -7.5428      1.00000
      4      -6.9029      1.00000
      5      -6.3376      1.00000
      6      -6.1884      1.00000
      7      -6.1345      1.00000
      8      -5.9377      1.00000
      9      -5.8277      1.00000
     10      -5.7127      1.00000
     11      -5.7030      1.00000
     12      -5.6329      1.00000
     13      -5.4217      1.00000
     14      -5.2261      1.00000
     15      -5.1782      1.00000
     16      -5.1526      1.00000
     17      -5.0735      1.00000
     18      -4.8499      1.00000
     19      -4.8427      1.00000
     20      -4.7400      1.00000
     21      -4.5017      1.00000
     22      -4.4504      1.00000
     23      -4.4056      1.00000
     24      -4.3557      1.00000
     25      -4.3551      1.00000
     26      -4.2405      1.00000
     27      -3.8945      1.00000
     28      -3.8114      1.00000
     29      -3.7390      1.00000
     30      -3.6449      1.00000
     31      -3.4825      1.00000
     32      -3.3818      1.00000
     33      -3.2725      1.00000
     34      -3.1895      1.00000
     35      -3.1322      1.00000
     36      -3.1097      1.00000
     37      -3.0338      1.00000
     38      -3.0166      1.00000
     39      -2.8953      1.00000
     40      -2.7966      1.00000
     41      -2.7392      1.00000
     42      -2.6023      1.00000
     43      -2.5242      1.00000
     44      -2.4536      1.00000
     45      -2.3160      1.00000
     46      -2.1660      1.00000
     47      -2.1428      1.00000
     48      -2.0561      1.00000
     49      -1.9254      1.00000
     50      -1.8172      1.00000
     51      -1.7952      1.00000
     52      -1.6997      1.00000
     53      -1.6799      1.00000
     54      -1.6109      1.00000
     55      -1.2493      1.00000
     56      -1.1160      1.00000
     57      -1.1107      1.00000
     58      -0.9502      1.00000
     59      -0.7766      1.00000
     60      -0.7261      1.00000
     61      -0.5903      1.00000
     62      -0.3567      1.00000
     63      -0.2901      1.00000
     64      -0.1334      0.99970
     65       0.0531      0.03233
     66       0.1576      0.00000
     67       0.3279      0.00000
     68       0.8892      0.00000
     69       1.7722      0.00000
     70       1.9750      0.00000
     71       1.9855      0.00000
     72       2.2313      0.00000
     73       3.1397      0.00000
     74       3.4369      0.00000
     75       4.6497      0.00000
     76       4.8538      0.00000
     77       5.3144      0.00000
     78       5.5192      0.00000
     79       6.8008      0.00000
     80       6.9612      0.00000
     81       7.3597      0.00000
     82       7.4227      0.00000
     83       7.6046      0.00000
     84       7.6754      0.00000
     85       7.8312      0.00000
     86       7.9691      0.00000
     87       8.0409      0.00000
     88       8.3080      0.00000
     89       8.4283      0.00000
     90       8.5295      0.00000
     91       9.5648      0.00000
     92       9.6992      0.00000
     93       9.7543      0.00000
     94       9.7795      0.00000
     95       9.7977      0.00000
     96       9.8807      0.00000
     97      10.1874      0.00000
     98      10.2526      0.00000
     99      10.5991      0.00000
    100      10.7975      0.00000
    101      11.1080      0.00000
    102      11.1711      0.00000
    103      11.6021      0.00000
    104      11.8278      0.00000
    105      11.9365      0.00000
    106      12.1360      0.00000
    107      12.5850      0.00000
    108      12.6551      0.00000
    109      12.8231      0.00000
    110      12.8280      0.00000
    111      12.9348      0.00000
    112      13.0200      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.2253      1.00000
      2      -7.8800      1.00000
      3      -7.5428      1.00000
      4      -6.9029      1.00000
      5      -6.3376      1.00000
      6      -6.1884      1.00000
      7      -6.1345      1.00000
      8      -5.9377      1.00000
      9      -5.8277      1.00000
     10      -5.7127      1.00000
     11      -5.7030      1.00000
     12      -5.6329      1.00000
     13      -5.4217      1.00000
     14      -5.2261      1.00000
     15      -5.1782      1.00000
     16      -5.1526      1.00000
     17      -5.0735      1.00000
     18      -4.8499      1.00000
     19      -4.8427      1.00000
     20      -4.7400      1.00000
     21      -4.5017      1.00000
     22      -4.4504      1.00000
     23      -4.4056      1.00000
     24      -4.3557      1.00000
     25      -4.3551      1.00000
     26      -4.2405      1.00000
     27      -3.8945      1.00000
     28      -3.8114      1.00000
     29      -3.7390      1.00000
     30      -3.6449      1.00000
     31      -3.4825      1.00000
     32      -3.3818      1.00000
     33      -3.2725      1.00000
     34      -3.1895      1.00000
     35      -3.1322      1.00000
     36      -3.1097      1.00000
     37      -3.0338      1.00000
     38      -3.0166      1.00000
     39      -2.8953      1.00000
     40      -2.7966      1.00000
     41      -2.7392      1.00000
     42      -2.6023      1.00000
     43      -2.5242      1.00000
     44      -2.4535      1.00000
     45      -2.3160      1.00000
     46      -2.1660      1.00000
     47      -2.1428      1.00000
     48      -2.0561      1.00000
     49      -1.9254      1.00000
     50      -1.8172      1.00000
     51      -1.7952      1.00000
     52      -1.6997      1.00000
     53      -1.6799      1.00000
     54      -1.6109      1.00000
     55      -1.2493      1.00000
     56      -1.1160      1.00000
     57      -1.1107      1.00000
     58      -0.9502      1.00000
     59      -0.7766      1.00000
     60      -0.7261      1.00000
     61      -0.5903      1.00000
     62      -0.3567      1.00000
     63      -0.2901      1.00000
     64      -0.1334      0.99970
     65       0.0531      0.03234
     66       0.1576      0.00000
     67       0.3279      0.00000
     68       0.8892      0.00000
     69       1.7722      0.00000
     70       1.9750      0.00000
     71       1.9855      0.00000
     72       2.2313      0.00000
     73       3.1397      0.00000
     74       3.4369      0.00000
     75       4.6497      0.00000
     76       4.8538      0.00000
     77       5.3144      0.00000
     78       5.5192      0.00000
     79       6.8008      0.00000
     80       6.9612      0.00000
     81       7.3597      0.00000
     82       7.4227      0.00000
     83       7.6046      0.00000
     84       7.6754      0.00000
     85       7.8312      0.00000
     86       7.9691      0.00000
     87       8.0409      0.00000
     88       8.3080      0.00000
     89       8.4283      0.00000
     90       8.5295      0.00000
     91       9.5648      0.00000
     92       9.6992      0.00000
     93       9.7543      0.00000
     94       9.7795      0.00000
     95       9.7977      0.00000
     96       9.8807      0.00000
     97      10.1874      0.00000
     98      10.2526      0.00000
     99      10.5990      0.00000
    100      10.7975      0.00000
    101      11.1080      0.00000
    102      11.1711      0.00000
    103      11.6021      0.00000
    104      11.8278      0.00000
    105      11.9365      0.00000
    106      12.1360      0.00000
    107      12.5850      0.00000
    108      12.6551      0.00000
    109      12.8231      0.00000
    110      12.8280      0.00000
    111      12.9348      0.00000
    112      13.0200      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.2253      1.00000
      2      -7.8800      1.00000
      3      -7.5428      1.00000
      4      -6.9029      1.00000
      5      -6.3376      1.00000
      6      -6.1884      1.00000
      7      -6.1345      1.00000
      8      -5.9377      1.00000
      9      -5.8277      1.00000
     10      -5.7127      1.00000
     11      -5.7030      1.00000
     12      -5.6329      1.00000
     13      -5.4217      1.00000
     14      -5.2261      1.00000
     15      -5.1782      1.00000
     16      -5.1526      1.00000
     17      -5.0735      1.00000
     18      -4.8499      1.00000
     19      -4.8427      1.00000
     20      -4.7400      1.00000
     21      -4.5017      1.00000
     22      -4.4504      1.00000
     23      -4.4056      1.00000
     24      -4.3557      1.00000
     25      -4.3551      1.00000
     26      -4.2405      1.00000
     27      -3.8945      1.00000
     28      -3.8114      1.00000
     29      -3.7390      1.00000
     30      -3.6449      1.00000
     31      -3.4825      1.00000
     32      -3.3818      1.00000
     33      -3.2725      1.00000
     34      -3.1895      1.00000
     35      -3.1322      1.00000
     36      -3.1097      1.00000
     37      -3.0338      1.00000
     38      -3.0166      1.00000
     39      -2.8953      1.00000
     40      -2.7966      1.00000
     41      -2.7392      1.00000
     42      -2.6023      1.00000
     43      -2.5242      1.00000
     44      -2.4536      1.00000
     45      -2.3160      1.00000
     46      -2.1660      1.00000
     47      -2.1428      1.00000
     48      -2.0561      1.00000
     49      -1.9254      1.00000
     50      -1.8172      1.00000
     51      -1.7952      1.00000
     52      -1.6997      1.00000
     53      -1.6799      1.00000
     54      -1.6109      1.00000
     55      -1.2493      1.00000
     56      -1.1160      1.00000
     57      -1.1107      1.00000
     58      -0.9502      1.00000
     59      -0.7766      1.00000
     60      -0.7261      1.00000
     61      -0.5903      1.00000
     62      -0.3567      1.00000
     63      -0.2901      1.00000
     64      -0.1334      0.99970
     65       0.0531      0.03233
     66       0.1576      0.00000
     67       0.3279      0.00000
     68       0.8892      0.00000
     69       1.7722      0.00000
     70       1.9750      0.00000
     71       1.9855      0.00000
     72       2.2313      0.00000
     73       3.1397      0.00000
     74       3.4369      0.00000
     75       4.6497      0.00000
     76       4.8538      0.00000
     77       5.3144      0.00000
     78       5.5192      0.00000
     79       6.8008      0.00000
     80       6.9612      0.00000
     81       7.3597      0.00000
     82       7.4227      0.00000
     83       7.6046      0.00000
     84       7.6754      0.00000
     85       7.8312      0.00000
     86       7.9691      0.00000
     87       8.0409      0.00000
     88       8.3080      0.00000
     89       8.4283      0.00000
     90       8.5295      0.00000
     91       9.5648      0.00000
     92       9.6992      0.00000
     93       9.7543      0.00000
     94       9.7795      0.00000
     95       9.7977      0.00000
     96       9.8807      0.00000
     97      10.1874      0.00000
     98      10.2526      0.00000
     99      10.5991      0.00000
    100      10.7975      0.00000
    101      11.1080      0.00000
    102      11.1711      0.00000
    103      11.6021      0.00000
    104      11.8278      0.00000
    105      11.9365      0.00000
    106      12.1360      0.00000
    107      12.5850      0.00000
    108      12.6551      0.00000
    109      12.8231      0.00000
    110      12.8280      0.00000
    111      12.9348      0.00000
    112      13.0200      0.00000
 Fermi energy:        -0.0122072919

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.2652      1.00000
      2      -9.3742      1.00000
      3      -7.7694      1.00000
      4      -7.2843      1.00000
      5      -7.0175      1.00000
      6      -7.0175      1.00000
      7      -6.8853      1.00000
      8      -6.7471      1.00000
      9      -6.7471      1.00000
     10      -6.6966      1.00000
     11      -6.2411      1.00000
     12      -6.2274      1.00000
     13      -6.2274      1.00000
     14      -6.0281      1.00000
     15      -6.0281      1.00000
     16      -5.9889      1.00000
     17      -5.3938      1.00000
     18      -5.3938      1.00000
     19      -4.6092      1.00000
     20      -4.3187      1.00000
     21      -4.2517      1.00000
     22      -4.2517      1.00000
     23      -4.0006      1.00000
     24      -4.0006      1.00000
     25      -3.9185      1.00000
     26      -3.7104      1.00000
     27      -3.7104      1.00000
     28      -3.3849      1.00000
     29      -3.3630      1.00000
     30      -3.3630      1.00000
     31      -3.2904      1.00000
     32      -3.2904      1.00000
     33      -3.0959      1.00000
     34      -2.9678      1.00000
     35      -2.9678      1.00000
     36      -2.8801      1.00000
     37      -2.5679      1.00000
     38      -2.5679      1.00000
     39      -2.4237      1.00000
     40      -1.7651      1.00000
     41      -1.6467      1.00000
     42      -1.6467      1.00000
     43      -1.4453      1.00000
     44      -1.4453      1.00000
     45      -1.2692      1.00000
     46      -1.2692      1.00000
     47      -1.0347      1.00000
     48      -0.7955      1.00000
     49      -0.7955      1.00000
     50      -0.5292      1.00000
     51      -0.4574      1.00000
     52      -0.4303      1.00000
     53      -0.4303      1.00000
     54      -0.2179      1.00000
     55      -0.2179      1.00000
     56      -0.1584      0.99998
     57      -0.0882      0.98421
     58      -0.0882      0.98421
     59      -0.0687      0.94483
     60       0.0539      0.03077
     61       0.0539      0.03077
     62       0.1246      0.00005
     63       0.2810      0.00000
     64       0.2810      0.00000
     65       0.3304      0.00000
     66       0.3856      0.00000
     67       0.3856      0.00000
     68       0.8314      0.00000
     69       1.2383      0.00000
     70       1.2383      0.00000
     71       1.6819      0.00000
     72       2.5949      0.00000
     73       2.5949      0.00000
     74       2.7125      0.00000
     75       2.7659      0.00000
     76       2.7659      0.00000
     77       4.1083      0.00000
     78       5.4825      0.00000
     79       5.8660      0.00000
     80       5.9356      0.00000
     81       5.9356      0.00000
     82       6.0120      0.00000
     83       6.3748      0.00000
     84       6.3748      0.00000
     85       6.5949      0.00000
     86       6.9087      0.00000
     87       7.3531      0.00000
     88       7.6827      0.00000
     89       7.6827      0.00000
     90       8.3034      0.00000
     91       8.7820      0.00000
     92       9.5824      0.00000
     93       9.8583      0.00000
     94       9.8583      0.00000
     95      10.7898      0.00000
     96      10.7898      0.00000
     97      10.9799      0.00000
     98      11.1330      0.00000
     99      11.1330      0.00000
    100      11.1336      0.00000
    101      11.2073      0.00000
    102      11.2073      0.00000
    103      11.2977      0.00000
    104      11.5721      0.00000
    105      12.1394      0.00000
    106      12.2312      0.00000
    107      12.2312      0.00000
    108      12.3360      0.00000
    109      12.5968      0.00000
    110      12.5968      0.00000
    111      12.6667      0.00000
    112      12.6707      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.2362      1.00000
      2      -7.8741      1.00000
      3      -7.5301      1.00000
      4      -6.8928      1.00000
      5      -6.3320      1.00000
      6      -6.1888      1.00000
      7      -6.1275      1.00000
      8      -5.9147      1.00000
      9      -5.7934      1.00000
     10      -5.6980      1.00000
     11      -5.6811      1.00000
     12      -5.6221      1.00000
     13      -5.3973      1.00000
     14      -5.1572      1.00000
     15      -5.1485      1.00000
     16      -5.0894      1.00000
     17      -5.0481      1.00000
     18      -4.8345      1.00000
     19      -4.8160      1.00000
     20      -4.7385      1.00000
     21      -4.4787      1.00000
     22      -4.4063      1.00000
     23      -4.3678      1.00000
     24      -4.3282      1.00000
     25      -4.2913      1.00000
     26      -4.2405      1.00000
     27      -3.8704      1.00000
     28      -3.7944      1.00000
     29      -3.7462      1.00000
     30      -3.6291      1.00000
     31      -3.4672      1.00000
     32      -3.3729      1.00000
     33      -3.2658      1.00000
     34      -3.1860      1.00000
     35      -3.1124      1.00000
     36      -3.0912      1.00000
     37      -3.0256      1.00000
     38      -2.9967      1.00000
     39      -2.8798      1.00000
     40      -2.7840      1.00000
     41      -2.6953      1.00000
     42      -2.5677      1.00000
     43      -2.5117      1.00000
     44      -2.3954      1.00000
     45      -2.2210      1.00000
     46      -2.1312      1.00000
     47      -2.1152      1.00000
     48      -2.0397      1.00000
     49      -1.8996      1.00000
     50      -1.8000      1.00000
     51      -1.7748      1.00000
     52      -1.6907      1.00000
     53      -1.6483      1.00000
     54      -1.5986      1.00000
     55      -1.2181      1.00000
     56      -1.0862      1.00000
     57      -1.0792      1.00000
     58      -0.9240      1.00000
     59      -0.7521      1.00000
     60      -0.7052      1.00000
     61      -0.5651      1.00000
     62      -0.3359      1.00000
     63      -0.2687      1.00000
     64      -0.1014      0.99416
     65       0.0983      0.00089
     66       0.2243      0.00000
     67       0.3251      0.00000
     68       0.8870      0.00000
     69       1.7953      0.00000
     70       1.9832      0.00000
     71       2.0290      0.00000
     72       2.2678      0.00000
     73       3.1418      0.00000
     74       3.4458      0.00000
     75       4.6578      0.00000
     76       4.8654      0.00000
     77       5.3273      0.00000
     78       5.5273      0.00000
     79       6.7960      0.00000
     80       6.9520      0.00000
     81       7.3834      0.00000
     82       7.4464      0.00000
     83       7.5988      0.00000
     84       7.6701      0.00000
     85       7.8437      0.00000
     86       7.9281      0.00000
     87       8.0009      0.00000
     88       8.3159      0.00000
     89       8.4292      0.00000
     90       8.5317      0.00000
     91       9.5743      0.00000
     92       9.6889      0.00000
     93       9.7410      0.00000
     94       9.7783      0.00000
     95       9.7793      0.00000
     96       9.8666      0.00000
     97      10.1727      0.00000
     98      10.2512      0.00000
     99      10.5970      0.00000
    100      10.7966      0.00000
    101      11.0622      0.00000
    102      11.1281      0.00000
    103      11.6003      0.00000
    104      11.8255      0.00000
    105      11.9399      0.00000
    106      12.1402      0.00000
    107      12.5788      0.00000
    108      12.6472      0.00000
    109      12.8089      0.00000
    110      12.8176      0.00000
    111      12.9248      0.00000
    112      13.0279      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.2362      1.00000
      2      -7.8741      1.00000
      3      -7.5301      1.00000
      4      -6.8928      1.00000
      5      -6.3320      1.00000
      6      -6.1888      1.00000
      7      -6.1275      1.00000
      8      -5.9147      1.00000
      9      -5.7934      1.00000
     10      -5.6980      1.00000
     11      -5.6811      1.00000
     12      -5.6221      1.00000
     13      -5.3973      1.00000
     14      -5.1572      1.00000
     15      -5.1485      1.00000
     16      -5.0894      1.00000
     17      -5.0481      1.00000
     18      -4.8345      1.00000
     19      -4.8160      1.00000
     20      -4.7385      1.00000
     21      -4.4787      1.00000
     22      -4.4063      1.00000
     23      -4.3678      1.00000
     24      -4.3282      1.00000
     25      -4.2913      1.00000
     26      -4.2405      1.00000
     27      -3.8704      1.00000
     28      -3.7944      1.00000
     29      -3.7462      1.00000
     30      -3.6291      1.00000
     31      -3.4672      1.00000
     32      -3.3729      1.00000
     33      -3.2658      1.00000
     34      -3.1860      1.00000
     35      -3.1124      1.00000
     36      -3.0912      1.00000
     37      -3.0256      1.00000
     38      -2.9967      1.00000
     39      -2.8798      1.00000
     40      -2.7840      1.00000
     41      -2.6953      1.00000
     42      -2.5677      1.00000
     43      -2.5117      1.00000
     44      -2.3954      1.00000
     45      -2.2210      1.00000
     46      -2.1312      1.00000
     47      -2.1152      1.00000
     48      -2.0397      1.00000
     49      -1.8996      1.00000
     50      -1.8000      1.00000
     51      -1.7748      1.00000
     52      -1.6907      1.00000
     53      -1.6483      1.00000
     54      -1.5986      1.00000
     55      -1.2181      1.00000
     56      -1.0862      1.00000
     57      -1.0792      1.00000
     58      -0.9240      1.00000
     59      -0.7521      1.00000
     60      -0.7052      1.00000
     61      -0.5651      1.00000
     62      -0.3359      1.00000
     63      -0.2687      1.00000
     64      -0.1014      0.99416
     65       0.0983      0.00089
     66       0.2243      0.00000
     67       0.3251      0.00000
     68       0.8870      0.00000
     69       1.7953      0.00000
     70       1.9832      0.00000
     71       2.0290      0.00000
     72       2.2678      0.00000
     73       3.1418      0.00000
     74       3.4458      0.00000
     75       4.6578      0.00000
     76       4.8654      0.00000
     77       5.3273      0.00000
     78       5.5273      0.00000
     79       6.7960      0.00000
     80       6.9520      0.00000
     81       7.3834      0.00000
     82       7.4464      0.00000
     83       7.5988      0.00000
     84       7.6701      0.00000
     85       7.8437      0.00000
     86       7.9281      0.00000
     87       8.0009      0.00000
     88       8.3159      0.00000
     89       8.4292      0.00000
     90       8.5317      0.00000
     91       9.5743      0.00000
     92       9.6889      0.00000
     93       9.7410      0.00000
     94       9.7783      0.00000
     95       9.7793      0.00000
     96       9.8666      0.00000
     97      10.1727      0.00000
     98      10.2512      0.00000
     99      10.5970      0.00000
    100      10.7967      0.00000
    101      11.0622      0.00000
    102      11.1281      0.00000
    103      11.6003      0.00000
    104      11.8254      0.00000
    105      11.9399      0.00000
    106      12.1402      0.00000
    107      12.5788      0.00000
    108      12.6472      0.00000
    109      12.8089      0.00000
    110      12.8176      0.00000
    111      12.9248      0.00000
    112      13.0279      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.2362      1.00000
      2      -7.8741      1.00000
      3      -7.5301      1.00000
      4      -6.8928      1.00000
      5      -6.3320      1.00000
      6      -6.1888      1.00000
      7      -6.1275      1.00000
      8      -5.9147      1.00000
      9      -5.7934      1.00000
     10      -5.6980      1.00000
     11      -5.6811      1.00000
     12      -5.6221      1.00000
     13      -5.3973      1.00000
     14      -5.1572      1.00000
     15      -5.1485      1.00000
     16      -5.0894      1.00000
     17      -5.0481      1.00000
     18      -4.8345      1.00000
     19      -4.8160      1.00000
     20      -4.7385      1.00000
     21      -4.4787      1.00000
     22      -4.4063      1.00000
     23      -4.3678      1.00000
     24      -4.3282      1.00000
     25      -4.2913      1.00000
     26      -4.2405      1.00000
     27      -3.8704      1.00000
     28      -3.7944      1.00000
     29      -3.7462      1.00000
     30      -3.6291      1.00000
     31      -3.4672      1.00000
     32      -3.3729      1.00000
     33      -3.2658      1.00000
     34      -3.1860      1.00000
     35      -3.1124      1.00000
     36      -3.0912      1.00000
     37      -3.0256      1.00000
     38      -2.9967      1.00000
     39      -2.8798      1.00000
     40      -2.7840      1.00000
     41      -2.6953      1.00000
     42      -2.5677      1.00000
     43      -2.5117      1.00000
     44      -2.3954      1.00000
     45      -2.2210      1.00000
     46      -2.1312      1.00000
     47      -2.1152      1.00000
     48      -2.0397      1.00000
     49      -1.8996      1.00000
     50      -1.8000      1.00000
     51      -1.7748      1.00000
     52      -1.6907      1.00000
     53      -1.6483      1.00000
     54      -1.5986      1.00000
     55      -1.2181      1.00000
     56      -1.0862      1.00000
     57      -1.0792      1.00000
     58      -0.9240      1.00000
     59      -0.7521      1.00000
     60      -0.7052      1.00000
     61      -0.5651      1.00000
     62      -0.3359      1.00000
     63      -0.2687      1.00000
     64      -0.1014      0.99416
     65       0.0983      0.00089
     66       0.2243      0.00000
     67       0.3251      0.00000
     68       0.8870      0.00000
     69       1.7953      0.00000
     70       1.9832      0.00000
     71       2.0290      0.00000
     72       2.2678      0.00000
     73       3.1418      0.00000
     74       3.4458      0.00000
     75       4.6578      0.00000
     76       4.8654      0.00000
     77       5.3273      0.00000
     78       5.5273      0.00000
     79       6.7960      0.00000
     80       6.9520      0.00000
     81       7.3834      0.00000
     82       7.4464      0.00000
     83       7.5988      0.00000
     84       7.6701      0.00000
     85       7.8437      0.00000
     86       7.9281      0.00000
     87       8.0009      0.00000
     88       8.3159      0.00000
     89       8.4292      0.00000
     90       8.5317      0.00000
     91       9.5743      0.00000
     92       9.6889      0.00000
     93       9.7410      0.00000
     94       9.7783      0.00000
     95       9.7793      0.00000
     96       9.8666      0.00000
     97      10.1727      0.00000
     98      10.2512      0.00000
     99      10.5970      0.00000
    100      10.7966      0.00000
    101      11.0622      0.00000
    102      11.1281      0.00000
    103      11.6003      0.00000
    104      11.8255      0.00000
    105      11.9399      0.00000
    106      12.1402      0.00000
    107      12.5788      0.00000
    108      12.6472      0.00000
    109      12.8089      0.00000
    110      12.8176      0.00000
    111      12.9248      0.00000
    112      13.0279      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
 -6.706  -0.000  -0.000  -0.009  -0.000  -6.803  -0.000  -0.000
 -0.000  -6.532   0.000  -0.000  -0.009  -0.000  -6.634   0.000
 -0.000   0.000  -6.511   0.000  -0.000  -0.000   0.000  -6.614
 -0.009  -0.000   0.000  -6.532  -0.000  -0.009  -0.000   0.000
 -0.000  -0.009  -0.000  -0.000  -6.706  -0.000  -0.009  -0.000
 -6.803  -0.000  -0.000  -0.009  -0.000  -6.883  -0.000  -0.000
 -0.000  -6.634   0.000  -0.000  -0.009  -0.000  -6.719   0.000
 -0.000   0.000  -6.614   0.000  -0.000  -0.000   0.000  -6.700
 -0.009  -0.000   0.000  -6.634  -0.000  -0.009  -0.000   0.000
 -0.000  -0.009  -0.000  -0.000  -6.803  -0.000  -0.009  -0.000
 -0.000  -0.000  -0.059  -0.000  -0.000  -0.000  -0.000  -0.058
 -0.000  -0.000  -0.087  -0.000  -0.000  -0.000  -0.000  -0.086
 -0.000   0.003   0.000  -0.000   0.001  -0.000   0.004   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000   0.000   0.003  -0.000   0.001  -0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001  -0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.701  -0.000  -0.000  -0.012  -0.000  -6.798  -0.000  -0.000
 -0.000  -6.528   0.000   0.000  -0.012  -0.000  -6.630   0.000
 -0.000   0.000  -6.508   0.000  -0.000  -0.000   0.000  -6.611
 -0.012   0.000   0.000  -6.528  -0.000  -0.011   0.000   0.000
 -0.000  -0.012  -0.000  -0.000  -6.701  -0.000  -0.011  -0.000
 -6.798  -0.000  -0.000  -0.011  -0.000  -6.879  -0.000  -0.000
 -0.000  -6.630   0.000   0.000  -0.011  -0.000  -6.715   0.000
 -0.000   0.000  -6.611   0.000  -0.000  -0.000   0.000  -6.697
 -0.011   0.000   0.000  -6.630  -0.000  -0.011   0.000   0.000
 -0.000  -0.011  -0.000  -0.000  -6.798  -0.000  -0.011  -0.000
 -0.000   0.000  -0.058   0.000  -0.000  -0.000   0.000  -0.057
 -0.000   0.000  -0.086   0.000  -0.000  -0.000   0.000  -0.085
 -0.000   0.003   0.000  -0.000   0.001  -0.000   0.003   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000   0.000   0.003  -0.000   0.001  -0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.000   0.003
  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  -0.263   0.000  -1.702   0.000  -0.000   0.060  -0.000   0.000  -0.000   0.000  -0.000  -0.062  -0.000
 -0.000   4.538  -0.000  -0.000  -0.263   0.000  -2.624   0.000   0.000   0.075   0.000  -0.000  -0.283   0.000   0.000   0.021
  0.000  -0.000   4.494   0.000   0.000  -0.000   0.000  -2.931   0.000  -0.000   1.043  -0.181   0.000  -0.362   0.000  -0.000
 -0.263  -0.000   0.000   4.538  -0.000   0.075   0.000   0.000  -2.624   0.000   0.000  -0.000   0.000   0.000  -0.283  -0.000
  0.000  -0.263   0.000  -0.000   2.540  -0.000   0.060  -0.000   0.000  -1.702   0.000  -0.000  -0.062   0.000   0.000   0.003
 -1.702   0.000  -0.000   0.075  -0.000   2.456  -0.000   0.000   0.073   0.000  -0.000   0.000  -0.000   0.000   0.058   0.000
  0.000  -2.624   0.000   0.000   0.060  -0.000   2.587  -0.000  -0.000   0.073  -0.000   0.000   0.270  -0.000  -0.000  -0.019
 -0.000   0.000  -2.931   0.000  -0.000   0.000  -0.000   3.154  -0.000   0.000  -0.833   0.087  -0.000   0.406  -0.000   0.000
  0.060   0.000   0.000  -2.624   0.000   0.073  -0.000  -0.000   2.587  -0.000  -0.000   0.000  -0.000  -0.000   0.270   0.000
 -0.000   0.075  -0.000   0.000  -1.702   0.000   0.073   0.000  -0.000   2.456  -0.000   0.000   0.058  -0.000  -0.000  -0.003
  0.000   0.000   1.043   0.000   0.000  -0.000  -0.000  -0.833  -0.000  -0.000   2.410  -0.500  -0.000   0.193  -0.000   0.000
 -0.000  -0.000  -0.181  -0.000  -0.000   0.000   0.000   0.087   0.000   0.000  -0.500   0.126   0.000  -0.075   0.000  -0.000
  0.000  -0.283   0.000   0.000  -0.062  -0.000   0.270  -0.000  -0.000   0.058  -0.000   0.000   0.255  -0.000  -0.000  -0.014
 -0.000   0.000  -0.362   0.000   0.000   0.000  -0.000   0.406  -0.000  -0.000   0.193  -0.075  -0.000   0.161  -0.000   0.000
 -0.062   0.000   0.000  -0.283   0.000   0.058  -0.000  -0.000   0.270  -0.000  -0.000   0.000  -0.000  -0.000   0.255   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   0.015  -0.000  -0.000   0.000   0.000  -0.022   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
  0.048  -0.000  -0.000  -0.043   0.000  -0.030   0.000   0.000   0.026  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000
 -0.000   0.027   0.000   0.000  -0.043   0.000  -0.016  -0.000  -0.000   0.029   0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.000   0.000  -0.003  -0.000  -0.000   0.000  -0.000   0.006   0.000   0.000   0.002   0.000  -0.000   0.002  -0.000  -0.000
 -0.043   0.000  -0.000   0.027  -0.000   0.029  -0.000   0.000  -0.016   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.043  -0.000  -0.000   0.048  -0.000   0.026   0.000   0.000  -0.030  -0.000   0.000   0.001   0.000   0.000  -0.000
 -0.030   0.000   0.000   0.029  -0.000   0.017  -0.000  -0.000  -0.017   0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.016  -0.000  -0.000   0.026  -0.000   0.008   0.000   0.000  -0.017  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.006   0.000   0.000  -0.000   0.000  -0.008  -0.000  -0.000  -0.001  -0.001   0.000  -0.002   0.000   0.000
  0.026  -0.000   0.000  -0.016   0.000  -0.017   0.000  -0.000   0.008  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.029   0.000   0.000  -0.030   0.000  -0.017  -0.000  -0.000   0.017   0.000  -0.000  -0.001  -0.000   0.000   0.000
 -0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.001  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.002  -0.000   0.000  -0.000  -0.000  -0.002   0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
  0.001  -0.000  -0.000  -0.001   0.000  -0.001   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -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)         0.009        -0.027
    CHARGE:  cpu time      0.3758: real time      0.3758
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      2.7103: real time      2.7107
    STRESS:  cpu time      4.3536: real time      4.3546
    FORCOR:  cpu time      0.0631: real time      0.0631
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1495: real time      0.1495
    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   268.42598   268.42598   268.42598
  Ewald   37559.27496 37559.27501-44430.76239     0.00001    -0.00003     0.00002
  Hartree 39475.37754 39475.37755-38836.12003    -0.00000    -0.00001     0.00001
  E(xc)    -560.76451  -560.76452  -566.46933     0.00000    -0.00000     0.00000
  Local  -79255.35476-79255.35477 80934.62967    -0.00005     0.00004    -0.00003
  n-local    32.65911    32.65911    38.54756     0.00000    -0.00000     0.00000
  augment   624.62171   624.62166   661.32946     0.00004     0.00000    -0.00000
  Kinetic  1844.33315  1844.33314  1943.05942    -0.00001     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.42683   -11.42683    12.64033    -0.00001    -0.00000     0.00000
  in kB     -33.51123   -33.51121    37.07004    -0.00002    -0.00000     0.00001
  external pressure =       -9.98 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
 -----------------------------------------------------------------------------------------------
   -.225E-05 0.312E-06 0.189E+04   0.423E-06 -.151E-06 -.189E+04   -.384E-07 -.650E-08 -.128E+01   0.187E-05 -.124E-06 -.214E-03
   0.211E-05 -.293E+00 0.189E+04   -.415E-06 0.300E+00 -.189E+04   0.136E-06 -.200E-01 -.120E+01   -.186E-05 -.161E-04 -.194E-03
   -.254E+00 0.147E+00 0.189E+04   0.260E+00 -.150E+00 -.189E+04   -.173E-01 0.100E-01 -.120E+01   -.139E-04 0.704E-05 -.192E-03
   0.254E+00 0.147E+00 0.189E+04   -.260E+00 -.150E+00 -.189E+04   0.173E-01 0.100E-01 -.120E+01   0.139E-04 0.920E-05 -.196E-03
   -.730E+00 0.421E+00 0.124E+03   0.791E+00 -.457E+00 -.124E+03   -.903E-01 0.521E-01 0.661E+00   0.726E-05 -.186E-05 -.428E-03
   0.730E+00 0.421E+00 0.124E+03   -.791E+00 -.457E+00 -.124E+03   0.903E-01 0.521E-01 0.661E+00   -.732E-05 -.276E-05 -.427E-03
   0.341E-05 0.317E-05 0.141E+03   -.257E-05 -.150E-05 -.139E+03   -.198E-06 -.353E-07 -.358E+00   -.674E-06 -.192E-05 -.440E-03
   -.500E-05 -.843E+00 0.124E+03   0.433E-05 0.913E+00 -.124E+03   -.994E-07 -.104E+00 0.661E+00   0.757E-06 0.654E-05 -.429E-03
   0.474E+02 0.274E+02 -.163E+04   -.492E+02 -.284E+02 0.163E+04   0.243E+01 0.141E+01 0.926E+00   -.518E-04 -.316E-04 -.130E-03
   -.474E+02 0.274E+02 -.163E+04   0.492E+02 -.284E+02 0.163E+04   -.243E+01 0.141E+01 0.926E+00   0.526E-04 -.294E-04 -.132E-03
   -.291E-04 -.547E+02 -.163E+04   0.263E-04 0.569E+02 0.163E+04   0.767E-06 -.281E+01 0.926E+00   0.238E-05 0.605E-04 -.131E-03
   0.214E-04 -.412E-05 -.169E+04   -.196E-04 0.411E-05 0.169E+04   -.520E-06 -.898E-06 0.134E+01   -.195E-05 0.222E-06 -.139E-03
   -.116E-04 0.253E-04 -.146E+04   0.179E-04 -.314E-04 0.149E+04   -.141E-05 0.409E-05 -.311E+02   -.341E-05 0.107E-05 0.109E-03
 -----------------------------------------------------------------------------------------------
   0.521E-05 -.831E-05 0.302E+02   -.203E-13 -.323E-14 0.909E-12   -.342E-05 0.723E-05 -.302E+02   -.217E-05 0.790E-06 -.294E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000000      0.000000     -1.029819
      4.15779      0.80017      8.00000        -0.000000     -0.013292     -1.066998
      2.77186      3.20067      8.00000        -0.011511      0.006646     -1.066998
      5.54372      3.20067      8.00000         0.011511      0.006646     -1.066997
      5.54372      1.60033     10.26321        -0.029202      0.016860      0.419783
      2.77186      1.60033     10.26321         0.029202      0.016860      0.419783
      6.92965      4.00083     10.26321         0.000000     -0.000000      1.195355
      4.15779      4.00083     10.26321         0.000000     -0.033720      0.419783
      8.24693      4.76137     12.58311         0.575671      0.332363      0.711990
      5.61236      4.76137     12.58311        -0.575672      0.332365      0.711990
      6.92965      2.47977     12.58311         0.000000     -0.664726      0.711989
      4.15779      2.40050     12.56816        -0.000001     -0.000001      0.343131
      1.38593      0.80017     13.80755         0.000002     -0.000001     -0.702990
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000262


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -75.96638430 eV

  energy  without entropy=      -75.95952918  energy(sigma->0) =      -75.96295674
 d Force = 0.6841019E-01[-0.509E-02, 0.142E+00]  d Energy = 0.6924330E-01-0.833E-03
 d Force = 0.1823898E+03[ 0.180E+03, 0.185E+03]  d Ewald  = 0.1823973E+03-0.750E-02
 


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


    POTLOK:  cpu time      2.9769: real time      2.9778


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




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


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.3338: real time      0.3340
    FEWALD:  cpu time      0.0102: real time      0.0102
    ORTHCH:  cpu time      0.3180: real time      0.3180
     LOOP+:  cpu time    154.1089: real time    154.1552


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




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


    POTLOK:  cpu time      0.1116: real time      0.1117
    SETDIJ:  cpu time      2.9093: real time      2.9105
     EDDAV:  cpu time      2.2248: real time      2.2254
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3394: real time      0.3396
    MIXING:  cpu time      0.0932: real time      0.0932
    --------------------------------------------
      LOOP:  cpu time      5.6792: real time      5.6813

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2643419E-01  (-0.3530696E+01)
 number of electron     126.0000006 magnetization       0.5214475
 augmentation part       37.8140637 magnetization       0.2799238

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004795 electrons x Angstroem
 Tr[quadrupol]      -639.963398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.039155 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14663E+00    rms(broyden)= 0.14660E+00
  rms(prec ) = 0.14906E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38681870
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39922.16511031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.88398865
  PAW double counting   =     11245.34145394   -10941.22643258
  entropy T*S    EENTRO =        -0.00827385
  eigenvalues    EBANDS =      -468.67297003
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.99281777 eV

  energy without entropy =      -75.98454392  energy(sigma->0) =      -75.98868084


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




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


    POTLOK:  cpu time      0.1025: real time      0.1026
    SETDIJ:  cpu time      2.9059: real time      2.9069
     EDDAV:  cpu time      2.4087: real time      2.4093
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3102: real time      0.3103
    MIXING:  cpu time      0.0948: real time      0.0948
    --------------------------------------------
      LOOP:  cpu time      5.8229: real time      5.8247

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.6635577E-01  (-0.6127732E-01)
 number of electron     126.0000006 magnetization       0.5212407
 augmentation part       37.8202735 magnetization       0.2881087

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.016704 electrons x Angstroem
 Tr[quadrupol]      -639.993031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000046 eV
 added-field ion interaction          0.136393 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16567E+00    rms(broyden)= 0.16566E+00
  rms(prec ) = 0.18930E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3739
  0.3739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.56232509
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39923.00856770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.89574963
  PAW double counting   =     11246.53102303   -10942.33088465
  entropy T*S    EENTRO =        -0.00808564
  eigenvalues    EBANDS =      -468.16844101
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.05917354 eV

  energy without entropy =      -76.05108790  energy(sigma->0) =      -76.05513072


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




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


    POTLOK:  cpu time      0.1010: real time      0.1011
    SETDIJ:  cpu time      2.9101: real time      2.9110
     EDDAV:  cpu time      2.3586: real time      2.3594
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3088: real time      0.3088
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      5.7752: real time      5.7771

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2484825E-02  (-0.1105760E-01)
 number of electron     126.0000007 magnetization       0.5287214
 augmentation part       37.8126290 magnetization       0.2303019

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.015533 electrons x Angstroem
 Tr[quadrupol]      -639.987563

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000040 eV
 added-field ion interaction         -0.126836 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15102E+00    rms(broyden)= 0.15102E+00
  rms(prec ) = 0.19355E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5160
  0.8632  0.1688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.29910231
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39923.50938394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.91228739
  PAW double counting   =     11246.30272524   -10942.09985269
  entropy T*S    EENTRO =        -0.01507142
  eigenvalues    EBANDS =      -467.41917297
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06165836 eV

  energy without entropy =      -76.04658695  energy(sigma->0) =      -76.05412265


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




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


    POTLOK:  cpu time      0.1019: real time      0.1021
    SETDIJ:  cpu time      2.9115: real time      2.9124
     EDDAV:  cpu time      2.4142: real time      2.4161
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3085: real time      0.3085
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      5.8332: real time      5.8362

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.1670573E-02  (-0.2399217E-01)
 number of electron     126.0000006 magnetization       0.5346436
 augmentation part       37.8220597 magnetization       0.3107143

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.019845 electrons x Angstroem
 Tr[quadrupol]      -640.043039

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000065 eV
 added-field ion interaction          0.162043 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17722E+00    rms(broyden)= 0.17722E+00
  rms(prec ) = 0.20417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6760
  1.4490  0.4539  0.1252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.58795528
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39924.88896825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.92651293
  PAW double counting   =     11244.93153605   -10940.71587152
  entropy T*S    EENTRO =        -0.00598016
  eigenvalues    EBANDS =      -466.36287982
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.05998779 eV

  energy without entropy =      -76.05400763  energy(sigma->0) =      -76.05699771


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




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


    POTLOK:  cpu time      0.1017: real time      0.1018
    SETDIJ:  cpu time      2.8908: real time      2.8918
     EDDAV:  cpu time      2.3971: real time      2.3977
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3238: real time      0.3239
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      5.8114: real time      5.8132

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.1397838E-01  (-0.2799819E-02)
 number of electron     126.0000006 magnetization       0.5384125
 augmentation part       37.8168286 magnetization       0.3077685

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.016530 electrons x Angstroem
 Tr[quadrupol]      -640.052695

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000045 eV
 added-field ion interaction          0.134974 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81688E-01    rms(broyden)= 0.81688E-01
  rms(prec ) = 0.10158E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  1.8644  0.6815  0.4276  0.1319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.56090659
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39925.42447249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93514456
  PAW double counting   =     11244.34091699   -10940.10557561
  entropy T*S    EENTRO =        -0.00718206
  eigenvalues    EBANDS =      -465.81345510
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04600942 eV

  energy without entropy =      -76.03882736  energy(sigma->0) =      -76.04241839


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




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


    POTLOK:  cpu time      0.1105: real time      0.1106
    SETDIJ:  cpu time      2.8911: real time      2.8922
     EDDAV:  cpu time      2.3615: real time      2.3626
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3183: real time      0.3185
    MIXING:  cpu time      0.0990: real time      0.0990
    --------------------------------------------
      LOOP:  cpu time      5.7812: real time      5.7837

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.4401132E-02  (-0.1090591E-02)
 number of electron     126.0000006 magnetization       0.5399906
 augmentation part       37.8115078 magnetization       0.2945361

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004669 electrons x Angstroem
 Tr[quadrupol]      -640.053256

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.038125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24004E-01    rms(broyden)= 0.24004E-01
  rms(prec ) = 0.26221E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8292
  2.2171  0.6983  0.6983  0.1319  0.4003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46409911
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39925.63622048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93830962
  PAW double counting   =     11243.53712460   -10939.28636037
  entropy T*S    EENTRO =        -0.00912736
  eigenvalues    EBANDS =      -465.51714112
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04160828 eV

  energy without entropy =      -76.03248093  energy(sigma->0) =      -76.03704461


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




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


    POTLOK:  cpu time      0.1040: real time      0.1041
    SETDIJ:  cpu time      2.8889: real time      2.8899
     EDDAV:  cpu time      2.4330: real time      2.4338
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3088: real time      0.3089
    MIXING:  cpu time      0.0995: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time      5.8350: real time      5.8372

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.1645630E-03  (-0.2057346E-03)
 number of electron     126.0000006 magnetization       0.5409772
 augmentation part       37.8143117 magnetization       0.2933919

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006419 electrons x Angstroem
 Tr[quadrupol]      -640.047465

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.052413 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13139E-01    rms(broyden)= 0.13139E-01
  rms(prec ) = 0.14172E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8476
  2.3487  0.9148  0.9148  0.1319  0.4445  0.3310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.47838423
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39925.50917249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94254619
  PAW double counting   =     11242.87948297   -10938.62715013
  entropy T*S    EENTRO =        -0.00868140
  eigenvalues    EBANDS =      -465.66456079
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04144372 eV

  energy without entropy =      -76.03276232  energy(sigma->0) =      -76.03710302


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




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


    POTLOK:  cpu time      0.1006: real time      0.1006
    SETDIJ:  cpu time      2.8849: real time      2.8855
     EDDAV:  cpu time      2.3482: real time      2.3486
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3060: real time      0.3060
    MIXING:  cpu time      0.1001: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time      5.7405: real time      5.7416

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1187991E-03  (-0.9244570E-04)
 number of electron     126.0000006 magnetization       0.5412852
 augmentation part       37.8139707 magnetization       0.2982859

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006519 electrons x Angstroem
 Tr[quadrupol]      -640.050809

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.053227 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14767E-01    rms(broyden)= 0.14767E-01
  rms(prec ) = 0.16090E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8659
  2.4397  1.0859  1.0859  0.1319  0.4951  0.4951  0.3273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.47919785
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39925.58994464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94214267
  PAW double counting   =     11242.69753118   -10938.44239091
  entropy T*S    EENTRO =        -0.00834592
  eigenvalues    EBANDS =      -465.58746045
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04156252 eV

  energy without entropy =      -76.03321660  energy(sigma->0) =      -76.03738956


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




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


    POTLOK:  cpu time      0.1012: real time      0.1013
    SETDIJ:  cpu time      2.8963: real time      2.8969
     EDDAV:  cpu time      2.3724: real time      2.3737
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3052: real time      0.3052
    MIXING:  cpu time      0.1019: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time      5.7777: real time      5.7797

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.2431260E-03  (-0.1444702E-04)
 number of electron     126.0000006 magnetization       0.5413958
 augmentation part       37.8144946 magnetization       0.2984187

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008151 electrons x Angstroem
 Tr[quadrupol]      -640.049530

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.066556 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14255E-01    rms(broyden)= 0.14255E-01
  rms(prec ) = 0.17870E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8818
  2.4504  1.2936  1.2936  0.6993  0.1319  0.4376  0.4376  0.3105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49252287
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39925.53914348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94200184
  PAW double counting   =     11242.58862611   -10938.33265081
  entropy T*S    EENTRO =        -0.00819659
  eigenvalues    EBANDS =      -465.65267330
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04180565 eV

  energy without entropy =      -76.03360905  energy(sigma->0) =      -76.03770735


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




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


    POTLOK:  cpu time      0.0998: real time      0.0998
    SETDIJ:  cpu time      2.8927: real time      2.8933
     EDDAV:  cpu time      2.3676: real time      2.3683
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3058: real time      0.3059
    MIXING:  cpu time      0.1037: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time      5.7704: real time      5.7718

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1122645E-03  (-0.2313154E-04)
 number of electron     126.0000006 magnetization       0.5413621
 augmentation part       37.8141123 magnetization       0.2968597

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006953 electrons x Angstroem
 Tr[quadrupol]      -640.051392

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.056778 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41064E-02    rms(broyden)= 0.41064E-02
  rms(prec ) = 0.49921E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9025
  2.4578  1.5796  1.2236  0.7834  0.7834  0.1319  0.4487  0.4005  0.3140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48274772
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39925.62145238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94185462
  PAW double counting   =     11242.64303470   -10938.38718779
  entropy T*S    EENTRO =        -0.00851021
  eigenvalues    EBANDS =      -465.56011227
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04191791 eV

  energy without entropy =      -76.03340770  energy(sigma->0) =      -76.03766281


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




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


    POTLOK:  cpu time      0.0999: real time      0.1000
    SETDIJ:  cpu time      2.8939: real time      2.8947
     EDDAV:  cpu time      2.4222: real time      2.4229
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3053: real time      0.3054
    MIXING:  cpu time      0.1052: real time      0.1053
    --------------------------------------------
      LOOP:  cpu time      5.8273: real time      5.8291

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.9452820E-04  (-0.3512664E-05)
 number of electron     126.0000006 magnetization       0.5412424
 augmentation part       37.8141482 magnetization       0.2963485

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006979 electrons x Angstroem
 Tr[quadrupol]      -640.052210

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.056987 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18039E-02    rms(broyden)= 0.18039E-02
  rms(prec ) = 0.21228E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9084
  2.5028  1.9605  1.0072  0.9098  0.9098  0.1319  0.5042  0.4574  0.3890  0.3119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48295687
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39925.65995812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94246542
  PAW double counting   =     11242.64133046   -10938.38561737
  entropy T*S    EENTRO =        -0.00852281
  eigenvalues    EBANDS =      -465.52237459
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04201244 eV

  energy without entropy =      -76.03348963  energy(sigma->0) =      -76.03775103


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1001: real time      0.1001
    SETDIJ:  cpu time      2.8980: real time      2.8990
     EDDAV:  cpu time      2.3962: real time      2.3973
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3114: real time      0.3115
    MIXING:  cpu time      0.1191: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time      5.8256: real time      5.8279

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.6888740E-04  (-0.6680781E-06)
 number of electron     126.0000006 magnetization       0.5410115
 augmentation part       37.8140819 magnetization       0.2961159

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007219 electrons x Angstroem
 Tr[quadrupol]      -640.054297

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.058944 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10429E-02    rms(broyden)= 0.10429E-02
  rms(prec ) = 0.12782E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9650
  2.7627  2.2467  1.1524  1.1524  0.8755  0.1319  0.6509  0.4693  0.4693  0.3896
  0.3137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48491324
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39925.72690069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94260903
  PAW double counting   =     11242.67745223   -10938.42181727
  entropy T*S    EENTRO =        -0.00854266
  eigenvalues    EBANDS =      -465.45750292
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04208133 eV

  energy without entropy =      -76.03353867  energy(sigma->0) =      -76.03781000


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1145: real time      0.1146
    SETDIJ:  cpu time      2.9132: real time      2.9140
     EDDAV:  cpu time      1.9842: real time      1.9846
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3081: real time      0.3081
    MIXING:  cpu time      0.1197: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      5.4404: real time      5.4419

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.4343055E-04  (-0.2760620E-06)
 number of electron     126.0000006 magnetization       0.5406806
 augmentation part       37.8140437 magnetization       0.2958614

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007516 electrons x Angstroem
 Tr[quadrupol]      -640.056356

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.061374 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59237E-03    rms(broyden)= 0.59236E-03
  rms(prec ) = 0.78516E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0037
  3.0238  2.0724  1.5309  1.1728  0.9485  0.9485  0.1319  0.6178  0.3135  0.3934
  0.4587  0.4317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48734260
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39925.79088480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94278339
  PAW double counting   =     11242.67349145   -10938.41786592
  entropy T*S    EENTRO =        -0.00853280
  eigenvalues    EBANDS =      -465.39616638
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04212476 eV

  energy without entropy =      -76.03359196  energy(sigma->0) =      -76.03785836


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1145: real time      0.1146
    SETDIJ:  cpu time      2.9024: real time      2.9034
     EDDAV:  cpu time      1.8753: real time      1.8758
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3077: real time      0.3078
    MIXING:  cpu time      0.1215: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      5.3223: real time      5.3239

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.2051354E-05  (-0.7276729E-07)
 number of electron     126.0000006 magnetization       0.5402244
 augmentation part       37.8140582 magnetization       0.2954462

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007736 electrons x Angstroem
 Tr[quadrupol]      -640.057963

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.063170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31259E-03    rms(broyden)= 0.31258E-03
  rms(prec ) = 0.40290E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0215
  2.5757  2.5757  1.7665  1.1379  1.1379  0.9041  0.8768  0.1319  0.5710  0.3134
  0.4660  0.3933  0.4296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48913759
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39925.84029266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94308189
  PAW double counting   =     11242.64137338   -10938.38580624
  entropy T*S    EENTRO =        -0.00854117
  eigenvalues    EBANDS =      -465.34878730
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04212681 eV

  energy without entropy =      -76.03358563  energy(sigma->0) =      -76.03785622


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1141: real time      0.1144
    SETDIJ:  cpu time      2.9038: real time      2.9051
     EDDAV:  cpu time      1.9052: real time      1.9056
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3075: real time      0.3079
    MIXING:  cpu time      0.1235: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      5.3549: real time      5.3573

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.2202648E-04  (-0.5388828E-07)
 number of electron     126.0000006 magnetization       0.5397424
 augmentation part       37.8140309 magnetization       0.2951074

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008135 electrons x Angstroem
 Tr[quadrupol]      -640.059865

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.066426 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52860E-03    rms(broyden)= 0.52860E-03
  rms(prec ) = 0.69066E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0647
  2.9354  2.7709  1.8295  1.2512  1.2512  0.9459  0.9459  0.1319  0.6711  0.5730
  0.3134  0.3922  0.4641  0.4301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49239351
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39925.89289817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94328050
  PAW double counting   =     11242.61777118   -10938.36219038
  entropy T*S    EENTRO =        -0.00852627
  eigenvalues    EBANDS =      -465.29964286
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04210478 eV

  energy without entropy =      -76.03357851  energy(sigma->0) =      -76.03784165


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1129: real time      0.1130
    SETDIJ:  cpu time      2.9099: real time      2.9112
     EDDAV:  cpu time      1.9515: real time      1.9520
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3024: real time      0.3024
    MIXING:  cpu time      0.1228: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      5.4003: real time      5.4021

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.2501931E-04  (-0.4985418E-07)
 number of electron     126.0000006 magnetization       0.5393062
 augmentation part       37.8140238 magnetization       0.2946946

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008530 electrons x Angstroem
 Tr[quadrupol]      -640.061986

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.069649 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32800E-03    rms(broyden)= 0.32800E-03
  rms(prec ) = 0.45817E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1319
  3.1654  3.1654  2.0735  1.5499  1.2072  0.9936  0.9936  0.1319  0.8505  0.6627
  0.5846  0.3134  0.4629  0.4308  0.3924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49561528
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39925.95059949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94356596
  PAW double counting   =     11242.59307952   -10938.33752681
  entropy T*S    EENTRO =        -0.00852911
  eigenvalues    EBANDS =      -465.24539283
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04207976 eV

  energy without entropy =      -76.03355065  energy(sigma->0) =      -76.03781521


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.9055: real time      2.9063
     EDDAV:  cpu time      1.8422: real time      1.8427
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3133: real time      0.3133
    MIXING:  cpu time      0.1155: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time      5.2895: real time      5.2909

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.2134348E-04  (-0.1995162E-07)
 number of electron     126.0000006 magnetization       0.5388606
 augmentation part       37.8139960 magnetization       0.2942354

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008857 electrons x Angstroem
 Tr[quadrupol]      -640.063815

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.072319 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14250E-03    rms(broyden)= 0.14250E-03
  rms(prec ) = 0.19125E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2702
  5.2817  2.7532  2.3371  1.8673  1.2052  1.2052  0.9062  0.9062  0.9209  0.1319
  0.6356  0.5716  0.3134  0.3925  0.4640  0.4306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49828441
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39925.99506799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94370084
  PAW double counting   =     11242.58350392   -10938.32798043
  entropy T*S    EENTRO =        -0.00853683
  eigenvalues    EBANDS =      -465.20371274
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04210111 eV

  energy without entropy =      -76.03356428  energy(sigma->0) =      -76.03783269


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0889: real time      0.0890
    SETDIJ:  cpu time      2.9065: real time      2.9073
     EDDAV:  cpu time      1.9126: real time      1.9129
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3204: real time      0.3207
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      5.3485: real time      5.3501

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.3711093E-04  (-0.3000099E-07)
 number of electron     126.0000006 magnetization       0.5387547
 augmentation part       37.8139955 magnetization       0.2941539

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009256 electrons x Angstroem
 Tr[quadrupol]      -640.065861

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.075582 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75788E-04    rms(broyden)= 0.75786E-04
  rms(prec ) = 0.98654E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3688
  6.9249  2.7938  2.5448  1.9686  1.2859  1.2859  0.9591  0.9591  0.1319  0.8973
  0.6764  0.6764  0.3134  0.5648  0.3925  0.4643  0.4306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50154566
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39926.04023802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94382695
  PAW double counting   =     11242.57727649   -10938.32182007
  entropy T*S    EENTRO =        -0.00853643
  eigenvalues    EBANDS =      -465.16190050
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04213822 eV

  energy without entropy =      -76.03360179  energy(sigma->0) =      -76.03787000


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.0899
    SETDIJ:  cpu time      2.9114: real time      2.9124
     EDDAV:  cpu time      1.9094: real time      1.9099
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3204: real time      0.3204
    MIXING:  cpu time      0.1220: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time      5.3537: real time      5.3555

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1264236E-04  (-0.7652629E-08)
 number of electron     126.0000006 magnetization       0.5387182
 augmentation part       37.8139953 magnetization       0.2941182

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009369 electrons x Angstroem
 Tr[quadrupol]      -640.066414

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.076505 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64881E-04    rms(broyden)= 0.64880E-04
  rms(prec ) = 0.87182E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4220
  7.8788  3.0742  2.5494  1.8661  1.4126  1.3243  0.1319  1.0773  1.0773  0.8697
  0.8697  0.3134  0.6453  0.6453  0.5737  0.3925  0.4642  0.4306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50246847
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39926.04854727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94383304
  PAW double counting   =     11242.57518791   -10938.31973574
  entropy T*S    EENTRO =        -0.00853737
  eigenvalues    EBANDS =      -465.15452761
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04215086 eV

  energy without entropy =      -76.03361349  energy(sigma->0) =      -76.03788217


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0891: real time      0.0892
    SETDIJ:  cpu time      2.9098: real time      2.9108
     EDDAV:  cpu time      1.9186: real time      1.9199
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3162: real time      0.3162
    MIXING:  cpu time      0.1226: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      5.3572: real time      5.3595

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.3467387E-05  (-0.2737340E-08)
 number of electron     126.0000006 magnetization       0.5387061
 augmentation part       37.8139943 magnetization       0.2941049

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009419 electrons x Angstroem
 Tr[quadrupol]      -640.066684

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.076907 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51769E-04    rms(broyden)= 0.51769E-04
  rms(prec ) = 0.67164E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4321
  8.2672  3.0702  2.6528  1.8370  1.8370  1.2032  1.2032  0.1319  1.0109  0.9126
  0.9126  0.3134  0.3925  0.4306  0.4643  0.6847  0.6847  0.5670  0.6342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50287044
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39926.05036747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94382143
  PAW double counting   =     11242.57289180   -10938.31742382
  entropy T*S    EENTRO =        -0.00853805
  eigenvalues    EBANDS =      -465.15311636
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04215433 eV

  energy without entropy =      -76.03361627  energy(sigma->0) =      -76.03788530


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0890: real time      0.0891
    SETDIJ:  cpu time      2.9047: real time      2.9057
     EDDAV:  cpu time      1.8822: real time      1.8831
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3158: real time      0.3161
    MIXING:  cpu time      0.1257: real time      0.1257
    --------------------------------------------
      LOOP:  cpu time      5.3182: real time      5.3204

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1024280E-05  (-0.6816575E-09)
 number of electron     126.0000006 magnetization       0.5386997
 augmentation part       37.8139940 magnetization       0.2940968

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009445 electrons x Angstroem
 Tr[quadrupol]      -640.066860

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.077125 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33363E-04    rms(broyden)= 0.33363E-04
  rms(prec ) = 0.42062E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4237
  8.4528  3.0531  2.7218  1.9609  1.9609  1.2662  1.2662  0.1319  0.9666  0.9666
  0.9594  0.3134  0.7463  0.6799  0.6799  0.5610  0.3925  0.4306  0.4639  0.5008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50308816
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39926.05056021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94381132
  PAW double counting   =     11242.57190088   -10938.31641991
  entropy T*S    EENTRO =        -0.00853843
  eigenvalues    EBANDS =      -465.15314486
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04215535 eV

  energy without entropy =      -76.03361692  energy(sigma->0) =      -76.03788613


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.8964: real time      2.8972
     EDDAV:  cpu time      1.8369: real time      1.8376
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8463: real time      4.8479

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.4885878E-06  (-0.2963221E-09)
 number of electron     126.0000006 magnetization       0.5386997
 augmentation part       37.8139940 magnetization       0.2940968

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009464 electrons x Angstroem
 Tr[quadrupol]      -640.067003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.077275 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50323821
  Ewald energy   TEWEN  =     30495.73670575
  -Hartree energ DENC   =    -39926.05038885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.94380194
  PAW double counting   =     11242.57180160   -10938.31631217
  entropy T*S    EENTRO =        -0.00853891
  eigenvalues    EBANDS =      -465.15346537
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04215584 eV

  energy without entropy =      -76.03361693  energy(sigma->0) =      -76.03788639


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7694       2 -73.8173       3 -73.8173       4 -73.8173       5 -74.1419
       6 -74.1419       7 -74.3859       8 -74.1419       9 -74.3586      10 -74.3586
      11 -74.3586      12 -73.5250      13 -77.0223
 
 
 
 E-fermi :   0.0075     XC(G=0):  -5.4854     alpha+bet : -5.6400

 val. band max:       -0.0515583146   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0605259746   @ k =   0.5000   0.0000   0.0000
 fundamental gap:      0.1120842892
 Fermi energy:         0.0074855064

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6441      1.00000
      2      -9.3015      1.00000
      3      -7.7329      1.00000
      4      -7.2701      1.00000
      5      -7.1511      1.00000
      6      -7.1511      1.00000
      7      -6.8589      1.00000
      8      -6.7325      1.00000
      9      -6.7325      1.00000
     10      -6.7172      1.00000
     11      -6.2442      1.00000
     12      -6.2442      1.00000
     13      -6.2269      1.00000
     14      -5.9590      1.00000
     15      -5.9590      1.00000
     16      -5.9359      1.00000
     17      -5.4930      1.00000
     18      -5.4930      1.00000
     19      -4.5352      1.00000
     20      -4.3519      1.00000
     21      -4.2216      1.00000
     22      -4.2216      1.00000
     23      -4.0027      1.00000
     24      -4.0027      1.00000
     25      -3.9361      1.00000
     26      -3.7569      1.00000
     27      -3.7569      1.00000
     28      -3.3596      1.00000
     29      -3.3386      1.00000
     30      -3.3386      1.00000
     31      -3.2423      1.00000
     32      -3.2423      1.00000
     33      -3.0338      1.00000
     34      -2.9139      1.00000
     35      -2.9139      1.00000
     36      -2.8161      1.00000
     37      -2.5217      1.00000
     38      -2.5217      1.00000
     39      -2.3769      1.00000
     40      -1.7281      1.00000
     41      -1.6250      1.00000
     42      -1.6250      1.00000
     43      -1.4428      1.00000
     44      -1.4428      1.00000
     45      -1.2272      1.00000
     46      -1.2272      1.00000
     47      -1.0155      1.00000
     48      -0.7438      1.00000
     49      -0.7438      1.00000
     50      -0.5267      1.00000
     51      -0.4583      1.00000
     52      -0.4509      1.00000
     53      -0.4509      1.00000
     54      -0.2366      1.00000
     55      -0.2366      1.00000
     56      -0.1770      1.00000
     57      -0.0844      0.99531
     58      -0.0844      0.99531
     59      -0.0559      0.96358
     60      -0.0529      0.95624
     61      -0.0529      0.95624
     62       0.0888      0.01074
     63       0.3179      0.00000
     64       0.3179      0.00000
     65       0.3440      0.00000
     66       0.3989      0.00000
     67       0.3989      0.00000
     68       0.8688      0.00000
     69       1.2939      0.00000
     70       1.2939      0.00000
     71       1.6768      0.00000
     72       2.6053      0.00000
     73       2.6053      0.00000
     74       2.7192      0.00000
     75       2.7498      0.00000
     76       2.7498      0.00000
     77       4.2223      0.00000
     78       5.4607      0.00000
     79       5.8482      0.00000
     80       5.9454      0.00000
     81       5.9454      0.00000
     82       6.0310      0.00000
     83       6.3549      0.00000
     84       6.3549      0.00000
     85       6.5413      0.00000
     86       6.8479      0.00000
     87       7.4284      0.00000
     88       7.7229      0.00000
     89       7.7229      0.00000
     90       8.2928      0.00000
     91       8.7211      0.00000
     92       9.5330      0.00000
     93       9.7883      0.00000
     94       9.7883      0.00000
     95      10.7239      0.00000
     96      10.7239      0.00000
     97      10.9160      0.00000
     98      11.0953      0.00000
     99      11.0954      0.00000
    100      11.1361      0.00000
    101      11.2151      0.00000
    102      11.2151      0.00000
    103      11.2881      0.00000
    104      11.5763      0.00000
    105      12.0586      0.00000
    106      12.2202      0.00000
    107      12.2202      0.00000
    108      12.3020      0.00000
    109      12.5569      0.00000
    110      12.5569      0.00000
    111      12.6417      0.00000
    112      12.7167      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6115      1.00000
      2      -7.8812      1.00000
      3      -7.4709      1.00000
      4      -6.9945      1.00000
      5      -6.4805      1.00000
      6      -6.3497      1.00000
      7      -6.1267      1.00000
      8      -5.9141      1.00000
      9      -5.7724      1.00000
     10      -5.6747      1.00000
     11      -5.6444      1.00000
     12      -5.5608      1.00000
     13      -5.4048      1.00000
     14      -5.1691      1.00000
     15      -5.1465      1.00000
     16      -5.1030      1.00000
     17      -5.0136      1.00000
     18      -4.7962      1.00000
     19      -4.7822      1.00000
     20      -4.7096      1.00000
     21      -4.4456      1.00000
     22      -4.3704      1.00000
     23      -4.3325      1.00000
     24      -4.2958      1.00000
     25      -4.2689      1.00000
     26      -4.2090      1.00000
     27      -3.8638      1.00000
     28      -3.7794      1.00000
     29      -3.6910      1.00000
     30      -3.6109      1.00000
     31      -3.4374      1.00000
     32      -3.3387      1.00000
     33      -3.2449      1.00000
     34      -3.1448      1.00000
     35      -3.1012      1.00000
     36      -3.0774      1.00000
     37      -3.0035      1.00000
     38      -2.9514      1.00000
     39      -2.8655      1.00000
     40      -2.7571      1.00000
     41      -2.6686      1.00000
     42      -2.5727      1.00000
     43      -2.4816      1.00000
     44      -2.3811      1.00000
     45      -2.2707      1.00000
     46      -2.1601      1.00000
     47      -2.1077      1.00000
     48      -2.0345      1.00000
     49      -1.8884      1.00000
     50      -1.8017      1.00000
     51      -1.7526      1.00000
     52      -1.6675      1.00000
     53      -1.6339      1.00000
     54      -1.5704      1.00000
     55      -1.2389      1.00000
     56      -1.1006      1.00000
     57      -1.0774      1.00000
     58      -0.9206      1.00000
     59      -0.7258      1.00000
     60      -0.6601      1.00000
     61      -0.5831      1.00000
     62      -0.3472      1.00000
     63      -0.2800      1.00000
     64      -0.1228      0.99989
     65       0.0605      0.06678
     66       0.1922      0.00000
     67       0.3935      0.00000
     68       0.9879      0.00000
     69       1.7772      0.00000
     70       1.9943      0.00000
     71       2.0287      0.00000
     72       2.2577      0.00000
     73       3.1954      0.00000
     74       3.5122      0.00000
     75       4.6415      0.00000
     76       4.8430      0.00000
     77       5.3257      0.00000
     78       5.5301      0.00000
     79       6.7675      0.00000
     80       6.9230      0.00000
     81       7.3816      0.00000
     82       7.4561      0.00000
     83       7.5996      0.00000
     84       7.6507      0.00000
     85       7.8617      0.00000
     86       7.8789      0.00000
     87       7.9610      0.00000
     88       8.3644      0.00000
     89       8.4198      0.00000
     90       8.5133      0.00000
     91       9.5953      0.00000
     92       9.6696      0.00000
     93       9.7250      0.00000
     94       9.7429      0.00000
     95       9.7561      0.00000
     96       9.8434      0.00000
     97      10.1496      0.00000
     98      10.2606      0.00000
     99      10.5994      0.00000
    100      10.7872      0.00000
    101      11.0146      0.00000
    102      11.0850      0.00000
    103      11.6024      0.00000
    104      11.8180      0.00000
    105      11.9320      0.00000
    106      12.1367      0.00000
    107      12.5510      0.00000
    108      12.6255      0.00000
    109      12.7745      0.00000
    110      12.7968      0.00000
    111      12.9229      0.00000
    112      13.0162      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6115      1.00000
      2      -7.8812      1.00000
      3      -7.4709      1.00000
      4      -6.9945      1.00000
      5      -6.4805      1.00000
      6      -6.3497      1.00000
      7      -6.1267      1.00000
      8      -5.9141      1.00000
      9      -5.7724      1.00000
     10      -5.6747      1.00000
     11      -5.6444      1.00000
     12      -5.5608      1.00000
     13      -5.4048      1.00000
     14      -5.1691      1.00000
     15      -5.1465      1.00000
     16      -5.1030      1.00000
     17      -5.0136      1.00000
     18      -4.7962      1.00000
     19      -4.7822      1.00000
     20      -4.7096      1.00000
     21      -4.4456      1.00000
     22      -4.3704      1.00000
     23      -4.3325      1.00000
     24      -4.2958      1.00000
     25      -4.2689      1.00000
     26      -4.2090      1.00000
     27      -3.8638      1.00000
     28      -3.7794      1.00000
     29      -3.6910      1.00000
     30      -3.6109      1.00000
     31      -3.4374      1.00000
     32      -3.3387      1.00000
     33      -3.2449      1.00000
     34      -3.1448      1.00000
     35      -3.1012      1.00000
     36      -3.0774      1.00000
     37      -3.0035      1.00000
     38      -2.9514      1.00000
     39      -2.8655      1.00000
     40      -2.7571      1.00000
     41      -2.6686      1.00000
     42      -2.5727      1.00000
     43      -2.4816      1.00000
     44      -2.3811      1.00000
     45      -2.2707      1.00000
     46      -2.1601      1.00000
     47      -2.1077      1.00000
     48      -2.0345      1.00000
     49      -1.8884      1.00000
     50      -1.8017      1.00000
     51      -1.7526      1.00000
     52      -1.6675      1.00000
     53      -1.6339      1.00000
     54      -1.5704      1.00000
     55      -1.2389      1.00000
     56      -1.1006      1.00000
     57      -1.0774      1.00000
     58      -0.9206      1.00000
     59      -0.7258      1.00000
     60      -0.6601      1.00000
     61      -0.5831      1.00000
     62      -0.3472      1.00000
     63      -0.2800      1.00000
     64      -0.1228      0.99989
     65       0.0605      0.06678
     66       0.1922      0.00000
     67       0.3935      0.00000
     68       0.9879      0.00000
     69       1.7772      0.00000
     70       1.9943      0.00000
     71       2.0287      0.00000
     72       2.2577      0.00000
     73       3.1954      0.00000
     74       3.5122      0.00000
     75       4.6415      0.00000
     76       4.8430      0.00000
     77       5.3257      0.00000
     78       5.5301      0.00000
     79       6.7675      0.00000
     80       6.9230      0.00000
     81       7.3816      0.00000
     82       7.4561      0.00000
     83       7.5996      0.00000
     84       7.6507      0.00000
     85       7.8617      0.00000
     86       7.8789      0.00000
     87       7.9610      0.00000
     88       8.3644      0.00000
     89       8.4198      0.00000
     90       8.5133      0.00000
     91       9.5953      0.00000
     92       9.6696      0.00000
     93       9.7250      0.00000
     94       9.7429      0.00000
     95       9.7561      0.00000
     96       9.8434      0.00000
     97      10.1496      0.00000
     98      10.2606      0.00000
     99      10.5994      0.00000
    100      10.7872      0.00000
    101      11.0146      0.00000
    102      11.0850      0.00000
    103      11.6024      0.00000
    104      11.8180      0.00000
    105      11.9320      0.00000
    106      12.1367      0.00000
    107      12.5510      0.00000
    108      12.6255      0.00000
    109      12.7745      0.00000
    110      12.7968      0.00000
    111      12.9229      0.00000
    112      13.0162      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6115      1.00000
      2      -7.8812      1.00000
      3      -7.4709      1.00000
      4      -6.9945      1.00000
      5      -6.4805      1.00000
      6      -6.3497      1.00000
      7      -6.1267      1.00000
      8      -5.9141      1.00000
      9      -5.7724      1.00000
     10      -5.6747      1.00000
     11      -5.6444      1.00000
     12      -5.5608      1.00000
     13      -5.4048      1.00000
     14      -5.1691      1.00000
     15      -5.1465      1.00000
     16      -5.1030      1.00000
     17      -5.0136      1.00000
     18      -4.7962      1.00000
     19      -4.7822      1.00000
     20      -4.7096      1.00000
     21      -4.4456      1.00000
     22      -4.3704      1.00000
     23      -4.3325      1.00000
     24      -4.2958      1.00000
     25      -4.2689      1.00000
     26      -4.2090      1.00000
     27      -3.8638      1.00000
     28      -3.7794      1.00000
     29      -3.6910      1.00000
     30      -3.6109      1.00000
     31      -3.4374      1.00000
     32      -3.3387      1.00000
     33      -3.2449      1.00000
     34      -3.1448      1.00000
     35      -3.1012      1.00000
     36      -3.0774      1.00000
     37      -3.0035      1.00000
     38      -2.9514      1.00000
     39      -2.8655      1.00000
     40      -2.7571      1.00000
     41      -2.6686      1.00000
     42      -2.5727      1.00000
     43      -2.4816      1.00000
     44      -2.3811      1.00000
     45      -2.2707      1.00000
     46      -2.1601      1.00000
     47      -2.1077      1.00000
     48      -2.0345      1.00000
     49      -1.8884      1.00000
     50      -1.8017      1.00000
     51      -1.7526      1.00000
     52      -1.6675      1.00000
     53      -1.6339      1.00000
     54      -1.5704      1.00000
     55      -1.2389      1.00000
     56      -1.1006      1.00000
     57      -1.0774      1.00000
     58      -0.9206      1.00000
     59      -0.7258      1.00000
     60      -0.6601      1.00000
     61      -0.5831      1.00000
     62      -0.3472      1.00000
     63      -0.2800      1.00000
     64      -0.1228      0.99989
     65       0.0605      0.06678
     66       0.1922      0.00000
     67       0.3935      0.00000
     68       0.9879      0.00000
     69       1.7772      0.00000
     70       1.9943      0.00000
     71       2.0287      0.00000
     72       2.2577      0.00000
     73       3.1954      0.00000
     74       3.5122      0.00000
     75       4.6415      0.00000
     76       4.8430      0.00000
     77       5.3257      0.00000
     78       5.5301      0.00000
     79       6.7675      0.00000
     80       6.9230      0.00000
     81       7.3816      0.00000
     82       7.4561      0.00000
     83       7.5996      0.00000
     84       7.6507      0.00000
     85       7.8617      0.00000
     86       7.8789      0.00000
     87       7.9610      0.00000
     88       8.3644      0.00000
     89       8.4198      0.00000
     90       8.5133      0.00000
     91       9.5953      0.00000
     92       9.6696      0.00000
     93       9.7250      0.00000
     94       9.7429      0.00000
     95       9.7561      0.00000
     96       9.8434      0.00000
     97      10.1496      0.00000
     98      10.2606      0.00000
     99      10.5994      0.00000
    100      10.7872      0.00000
    101      11.0146      0.00000
    102      11.0850      0.00000
    103      11.6024      0.00000
    104      11.8180      0.00000
    105      11.9320      0.00000
    106      12.1367      0.00000
    107      12.5510      0.00000
    108      12.6255      0.00000
    109      12.7745      0.00000
    110      12.7968      0.00000
    111      12.9229      0.00000
    112      13.0162      0.00000
 Fermi energy:         0.0074855064

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6531      1.00000
      2      -9.2886      1.00000
      3      -7.7368      1.00000
      4      -7.2500      1.00000
      5      -7.1580      1.00000
      6      -7.1580      1.00000
      7      -6.8529      1.00000
      8      -6.6677      1.00000
      9      -6.6677      1.00000
     10      -6.6288      1.00000
     11      -6.2330      1.00000
     12      -6.2330      1.00000
     13      -6.2157      1.00000
     14      -5.9422      1.00000
     15      -5.9422      1.00000
     16      -5.9019      1.00000
     17      -5.4890      1.00000
     18      -5.4890      1.00000
     19      -4.5373      1.00000
     20      -4.3181      1.00000
     21      -4.2196      1.00000
     22      -4.2196      1.00000
     23      -3.9725      1.00000
     24      -3.9725      1.00000
     25      -3.9052      1.00000
     26      -3.6492      1.00000
     27      -3.6492      1.00000
     28      -3.3493      1.00000
     29      -3.3161      1.00000
     30      -3.3161      1.00000
     31      -3.2383      1.00000
     32      -3.2383      1.00000
     33      -3.0019      1.00000
     34      -2.8812      1.00000
     35      -2.8812      1.00000
     36      -2.8156      1.00000
     37      -2.5191      1.00000
     38      -2.5191      1.00000
     39      -2.3740      1.00000
     40      -1.7312      1.00000
     41      -1.5914      1.00000
     42      -1.5914      1.00000
     43      -1.4107      1.00000
     44      -1.4107      1.00000
     45      -1.2187      1.00000
     46      -1.2187      1.00000
     47      -0.9961      1.00000
     48      -0.7350      1.00000
     49      -0.7350      1.00000
     50      -0.5188      1.00000
     51      -0.4391      1.00000
     52      -0.4320      1.00000
     53      -0.4320      1.00000
     54      -0.2057      1.00000
     55      -0.2057      1.00000
     56      -0.1525      1.00000
     57      -0.0667      0.98202
     58      -0.0667      0.98202
     59      -0.0516      0.95254
     60       0.1029      0.00349
     61       0.1029      0.00349
     62       0.1454      0.00005
     63       0.3248      0.00000
     64       0.3248      0.00000
     65       0.3640      0.00000
     66       0.4229      0.00000
     67       0.4229      0.00000
     68       0.8680      0.00000
     69       1.2926      0.00000
     70       1.2926      0.00000
     71       1.6971      0.00000
     72       2.6138      0.00000
     73       2.6138      0.00000
     74       2.7445      0.00000
     75       2.7914      0.00000
     76       2.7914      0.00000
     77       4.2370      0.00000
     78       5.4514      0.00000
     79       5.8461      0.00000
     80       5.9613      0.00000
     81       5.9613      0.00000
     82       6.0404      0.00000
     83       6.3711      0.00000
     84       6.3711      0.00000
     85       6.5198      0.00000
     86       6.8915      0.00000
     87       7.4283      0.00000
     88       7.7362      0.00000
     89       7.7362      0.00000
     90       8.2785      0.00000
     91       8.7180      0.00000
     92       9.5385      0.00000
     93       9.7924      0.00000
     94       9.7924      0.00000
     95      10.7332      0.00000
     96      10.7332      0.00000
     97      10.9168      0.00000
     98      11.0955      0.00000
     99      11.0955      0.00000
    100      11.1350      0.00000
    101      11.2121      0.00000
    102      11.2121      0.00000
    103      11.2882      0.00000
    104      11.5663      0.00000
    105      12.0495      0.00000
    106      12.2056      0.00000
    107      12.2056      0.00000
    108      12.2924      0.00000
    109      12.5369      0.00000
    110      12.5369      0.00000
    111      12.6194      0.00000
    112      12.7256      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6205      1.00000
      2      -7.8785      1.00000
      3      -7.4580      1.00000
      4      -6.9820      1.00000
      5      -6.4868      1.00000
      6      -6.3488      1.00000
      7      -6.1179      1.00000
      8      -5.8906      1.00000
      9      -5.7380      1.00000
     10      -5.6593      1.00000
     11      -5.6174      1.00000
     12      -5.5486      1.00000
     13      -5.3792      1.00000
     14      -5.1175      1.00000
     15      -5.0963      1.00000
     16      -5.0290      1.00000
     17      -4.9914      1.00000
     18      -4.7813      1.00000
     19      -4.7588      1.00000
     20      -4.7034      1.00000
     21      -4.4247      1.00000
     22      -4.3222      1.00000
     23      -4.2870      1.00000
     24      -4.2422      1.00000
     25      -4.2327      1.00000
     26      -4.2064      1.00000
     27      -3.8380      1.00000
     28      -3.7609      1.00000
     29      -3.6963      1.00000
     30      -3.5950      1.00000
     31      -3.4191      1.00000
     32      -3.3292      1.00000
     33      -3.2374      1.00000
     34      -3.1411      1.00000
     35      -3.0806      1.00000
     36      -3.0588      1.00000
     37      -2.9945      1.00000
     38      -2.9330      1.00000
     39      -2.8497      1.00000
     40      -2.7436      1.00000
     41      -2.6248      1.00000
     42      -2.5338      1.00000
     43      -2.4683      1.00000
     44      -2.3241      1.00000
     45      -2.1733      1.00000
     46      -2.1230      1.00000
     47      -2.0839      1.00000
     48      -2.0099      1.00000
     49      -1.8635      1.00000
     50      -1.7852      1.00000
     51      -1.7301      1.00000
     52      -1.6581      1.00000
     53      -1.6056      1.00000
     54      -1.5570      1.00000
     55      -1.2043      1.00000
     56      -1.0703      1.00000
     57      -1.0441      1.00000
     58      -0.8948      1.00000
     59      -0.6999      1.00000
     60      -0.6378      1.00000
     61      -0.5576      1.00000
     62      -0.3241      1.00000
     63      -0.2592      1.00000
     64      -0.0909      0.99731
     65       0.1074      0.00235
     66       0.2596      0.00000
     67       0.3918      0.00000
     68       0.9874      0.00000
     69       1.7995      0.00000
     70       2.0018      0.00000
     71       2.0735      0.00000
     72       2.2980      0.00000
     73       3.1992      0.00000
     74       3.5220      0.00000
     75       4.6492      0.00000
     76       4.8547      0.00000
     77       5.3389      0.00000
     78       5.5383      0.00000
     79       6.7653      0.00000
     80       6.9175      0.00000
     81       7.4055      0.00000
     82       7.4784      0.00000
     83       7.5980      0.00000
     84       7.6470      0.00000
     85       7.8560      0.00000
     86       7.8747      0.00000
     87       7.9377      0.00000
     88       8.3756      0.00000
     89       8.4209      0.00000
     90       8.5182      0.00000
     91       9.6044      0.00000
     92       9.6632      0.00000
     93       9.7161      0.00000
     94       9.7438      0.00000
     95       9.7476      0.00000
     96       9.8354      0.00000
     97      10.1418      0.00000
     98      10.2625      0.00000
     99      10.5984      0.00000
    100      10.7875      0.00000
    101      10.9886      0.00000
    102      11.0608      0.00000
    103      11.6020      0.00000
    104      11.8168      0.00000
    105      11.9382      0.00000
    106      12.1442      0.00000
    107      12.5488      0.00000
    108      12.6232      0.00000
    109      12.7692      0.00000
    110      12.7934      0.00000
    111      12.9208      0.00000
    112      13.0263      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6205      1.00000
      2      -7.8785      1.00000
      3      -7.4580      1.00000
      4      -6.9820      1.00000
      5      -6.4868      1.00000
      6      -6.3488      1.00000
      7      -6.1179      1.00000
      8      -5.8906      1.00000
      9      -5.7380      1.00000
     10      -5.6593      1.00000
     11      -5.6174      1.00000
     12      -5.5486      1.00000
     13      -5.3792      1.00000
     14      -5.1175      1.00000
     15      -5.0963      1.00000
     16      -5.0290      1.00000
     17      -4.9914      1.00000
     18      -4.7813      1.00000
     19      -4.7588      1.00000
     20      -4.7034      1.00000
     21      -4.4247      1.00000
     22      -4.3222      1.00000
     23      -4.2870      1.00000
     24      -4.2422      1.00000
     25      -4.2327      1.00000
     26      -4.2064      1.00000
     27      -3.8380      1.00000
     28      -3.7609      1.00000
     29      -3.6963      1.00000
     30      -3.5950      1.00000
     31      -3.4191      1.00000
     32      -3.3292      1.00000
     33      -3.2374      1.00000
     34      -3.1411      1.00000
     35      -3.0806      1.00000
     36      -3.0588      1.00000
     37      -2.9945      1.00000
     38      -2.9330      1.00000
     39      -2.8497      1.00000
     40      -2.7436      1.00000
     41      -2.6248      1.00000
     42      -2.5338      1.00000
     43      -2.4683      1.00000
     44      -2.3241      1.00000
     45      -2.1733      1.00000
     46      -2.1230      1.00000
     47      -2.0839      1.00000
     48      -2.0099      1.00000
     49      -1.8635      1.00000
     50      -1.7852      1.00000
     51      -1.7301      1.00000
     52      -1.6581      1.00000
     53      -1.6056      1.00000
     54      -1.5570      1.00000
     55      -1.2043      1.00000
     56      -1.0703      1.00000
     57      -1.0441      1.00000
     58      -0.8948      1.00000
     59      -0.6999      1.00000
     60      -0.6378      1.00000
     61      -0.5576      1.00000
     62      -0.3241      1.00000
     63      -0.2592      1.00000
     64      -0.0909      0.99731
     65       0.1074      0.00235
     66       0.2596      0.00000
     67       0.3918      0.00000
     68       0.9874      0.00000
     69       1.7995      0.00000
     70       2.0018      0.00000
     71       2.0735      0.00000
     72       2.2980      0.00000
     73       3.1992      0.00000
     74       3.5220      0.00000
     75       4.6492      0.00000
     76       4.8547      0.00000
     77       5.3389      0.00000
     78       5.5383      0.00000
     79       6.7653      0.00000
     80       6.9175      0.00000
     81       7.4055      0.00000
     82       7.4784      0.00000
     83       7.5980      0.00000
     84       7.6470      0.00000
     85       7.8560      0.00000
     86       7.8747      0.00000
     87       7.9377      0.00000
     88       8.3756      0.00000
     89       8.4209      0.00000
     90       8.5182      0.00000
     91       9.6044      0.00000
     92       9.6632      0.00000
     93       9.7161      0.00000
     94       9.7438      0.00000
     95       9.7476      0.00000
     96       9.8354      0.00000
     97      10.1418      0.00000
     98      10.2625      0.00000
     99      10.5984      0.00000
    100      10.7875      0.00000
    101      10.9886      0.00000
    102      11.0608      0.00000
    103      11.6020      0.00000
    104      11.8168      0.00000
    105      11.9382      0.00000
    106      12.1442      0.00000
    107      12.5488      0.00000
    108      12.6232      0.00000
    109      12.7692      0.00000
    110      12.7934      0.00000
    111      12.9208      0.00000
    112      13.0263      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6205      1.00000
      2      -7.8785      1.00000
      3      -7.4580      1.00000
      4      -6.9820      1.00000
      5      -6.4868      1.00000
      6      -6.3488      1.00000
      7      -6.1179      1.00000
      8      -5.8906      1.00000
      9      -5.7380      1.00000
     10      -5.6593      1.00000
     11      -5.6174      1.00000
     12      -5.5486      1.00000
     13      -5.3792      1.00000
     14      -5.1175      1.00000
     15      -5.0963      1.00000
     16      -5.0290      1.00000
     17      -4.9914      1.00000
     18      -4.7813      1.00000
     19      -4.7588      1.00000
     20      -4.7034      1.00000
     21      -4.4247      1.00000
     22      -4.3222      1.00000
     23      -4.2870      1.00000
     24      -4.2422      1.00000
     25      -4.2327      1.00000
     26      -4.2064      1.00000
     27      -3.8380      1.00000
     28      -3.7609      1.00000
     29      -3.6963      1.00000
     30      -3.5950      1.00000
     31      -3.4191      1.00000
     32      -3.3292      1.00000
     33      -3.2374      1.00000
     34      -3.1411      1.00000
     35      -3.0806      1.00000
     36      -3.0588      1.00000
     37      -2.9945      1.00000
     38      -2.9330      1.00000
     39      -2.8497      1.00000
     40      -2.7436      1.00000
     41      -2.6248      1.00000
     42      -2.5338      1.00000
     43      -2.4683      1.00000
     44      -2.3241      1.00000
     45      -2.1733      1.00000
     46      -2.1230      1.00000
     47      -2.0839      1.00000
     48      -2.0099      1.00000
     49      -1.8635      1.00000
     50      -1.7852      1.00000
     51      -1.7301      1.00000
     52      -1.6581      1.00000
     53      -1.6056      1.00000
     54      -1.5570      1.00000
     55      -1.2043      1.00000
     56      -1.0703      1.00000
     57      -1.0441      1.00000
     58      -0.8948      1.00000
     59      -0.6999      1.00000
     60      -0.6378      1.00000
     61      -0.5576      1.00000
     62      -0.3241      1.00000
     63      -0.2592      1.00000
     64      -0.0909      0.99731
     65       0.1074      0.00235
     66       0.2596      0.00000
     67       0.3918      0.00000
     68       0.9874      0.00000
     69       1.7995      0.00000
     70       2.0018      0.00000
     71       2.0735      0.00000
     72       2.2980      0.00000
     73       3.1992      0.00000
     74       3.5220      0.00000
     75       4.6492      0.00000
     76       4.8547      0.00000
     77       5.3389      0.00000
     78       5.5383      0.00000
     79       6.7653      0.00000
     80       6.9175      0.00000
     81       7.4055      0.00000
     82       7.4784      0.00000
     83       7.5980      0.00000
     84       7.6470      0.00000
     85       7.8560      0.00000
     86       7.8747      0.00000
     87       7.9377      0.00000
     88       8.3756      0.00000
     89       8.4209      0.00000
     90       8.5182      0.00000
     91       9.6044      0.00000
     92       9.6632      0.00000
     93       9.7161      0.00000
     94       9.7438      0.00000
     95       9.7476      0.00000
     96       9.8354      0.00000
     97      10.1418      0.00000
     98      10.2625      0.00000
     99      10.5984      0.00000
    100      10.7875      0.00000
    101      10.9886      0.00000
    102      11.0608      0.00000
    103      11.6020      0.00000
    104      11.8168      0.00000
    105      11.9382      0.00000
    106      12.1442      0.00000
    107      12.5488      0.00000
    108      12.6232      0.00000
    109      12.7692      0.00000
    110      12.7934      0.00000
    111      12.9208      0.00000
    112      13.0263      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
 -6.697  -0.000  -0.000  -0.010  -0.000  -6.793  -0.000  -0.000
 -0.000  -6.523  -0.000  -0.000  -0.010  -0.000  -6.625  -0.000
 -0.000  -0.000  -6.503   0.000  -0.000  -0.000  -0.000  -6.606
 -0.010  -0.000   0.000  -6.523  -0.000  -0.009  -0.000   0.000
 -0.000  -0.010  -0.000  -0.000  -6.697  -0.000  -0.009  -0.000
 -6.793  -0.000  -0.000  -0.009  -0.000  -6.874  -0.000  -0.000
 -0.000  -6.625  -0.000  -0.000  -0.009  -0.000  -6.711  -0.000
 -0.000  -0.000  -6.606   0.000  -0.000  -0.000  -0.000  -6.692
 -0.009  -0.000   0.000  -6.625  -0.000  -0.009  -0.000   0.000
 -0.000  -0.009  -0.000  -0.000  -6.793  -0.000  -0.009  -0.000
 -0.000   0.000  -0.059   0.000  -0.000  -0.000   0.000  -0.058
 -0.000   0.000  -0.087   0.000  -0.000  -0.000   0.000  -0.086
  0.000   0.003   0.000  -0.000   0.001   0.000   0.004   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000  -0.000   0.003   0.000   0.001  -0.000  -0.000
  0.000   0.007   0.000  -0.000   0.001   0.000   0.007   0.000
 -0.000  -0.000   0.002   0.000  -0.000  -0.000  -0.000   0.002
  0.001  -0.000  -0.000   0.007   0.000   0.001  -0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
 -6.692  -0.000  -0.000  -0.011  -0.000  -6.789  -0.000  -0.000
 -0.000  -6.520  -0.000  -0.000  -0.011  -0.000  -6.622  -0.000
 -0.000  -0.000  -6.501   0.000  -0.000  -0.000  -0.000  -6.603
 -0.011  -0.000   0.000  -6.520  -0.000  -0.011  -0.000   0.000
 -0.000  -0.011  -0.000  -0.000  -6.692  -0.000  -0.011  -0.000
 -6.789  -0.000  -0.000  -0.011  -0.000  -6.870  -0.000  -0.000
 -0.000  -6.622  -0.000  -0.000  -0.011  -0.000  -6.707  -0.000
 -0.000  -0.000  -6.603   0.000  -0.000  -0.000  -0.000  -6.690
 -0.011  -0.000   0.000  -6.622  -0.000  -0.011  -0.000   0.000
 -0.000  -0.011  -0.000  -0.000  -6.789  -0.000  -0.011  -0.000
 -0.000  -0.000  -0.058   0.000  -0.000  -0.000  -0.000  -0.057
 -0.000  -0.000  -0.086   0.000  -0.000  -0.000  -0.000  -0.084
  0.000   0.003   0.000  -0.000   0.001   0.000   0.004   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000  -0.000   0.003   0.000   0.001  -0.000  -0.000
  0.000   0.007   0.000  -0.000   0.001   0.000   0.007   0.000
 -0.000  -0.000   0.002   0.000  -0.000  -0.000  -0.000   0.002
  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
  2.535  -0.000   0.000  -0.260  -0.000  -1.695   0.000  -0.000   0.057   0.000   0.000  -0.000   0.000   0.000  -0.063  -0.000
 -0.000   4.553  -0.000  -0.000  -0.260   0.000  -2.634   0.000   0.000   0.072  -0.000   0.000  -0.284   0.000   0.000   0.021
  0.000  -0.000   4.465   0.000  -0.000  -0.000   0.000  -2.909   0.000   0.000   1.037  -0.178  -0.000  -0.357   0.000   0.000
 -0.260  -0.000   0.000   4.553  -0.000   0.072   0.000   0.000  -2.634   0.000   0.000  -0.000   0.000   0.000  -0.284  -0.000
 -0.000  -0.260  -0.000  -0.000   2.535   0.000   0.057   0.000   0.000  -1.695  -0.000   0.000  -0.063   0.000   0.000   0.003
 -1.695   0.000  -0.000   0.072   0.000   2.448  -0.000   0.000   0.075  -0.000  -0.000   0.000  -0.000  -0.000   0.059   0.000
  0.000  -2.634   0.000   0.000   0.057  -0.000   2.593  -0.000  -0.000   0.075   0.000  -0.000   0.270  -0.000  -0.000  -0.019
 -0.000   0.000  -2.909   0.000   0.000   0.000  -0.000   3.135  -0.000  -0.000  -0.830   0.086   0.000   0.403  -0.000  -0.000
  0.057   0.000   0.000  -2.634   0.000   0.075  -0.000  -0.000   2.593  -0.000  -0.000   0.000  -0.000  -0.000   0.270   0.000
  0.000   0.072   0.000   0.000  -1.695  -0.000   0.075  -0.000  -0.000   2.448   0.000  -0.000   0.059  -0.000  -0.000  -0.003
  0.000  -0.000   1.037   0.000  -0.000  -0.000   0.000  -0.830  -0.000   0.000   2.407  -0.499   0.000   0.193  -0.000  -0.000
 -0.000   0.000  -0.178  -0.000   0.000   0.000  -0.000   0.086   0.000  -0.000  -0.499   0.126  -0.000  -0.075   0.000   0.000
  0.000  -0.284  -0.000   0.000  -0.063  -0.000   0.270   0.000  -0.000   0.059   0.000  -0.000   0.255  -0.000   0.000  -0.014
  0.000   0.000  -0.357   0.000   0.000  -0.000  -0.000   0.403  -0.000  -0.000   0.193  -0.075  -0.000   0.160   0.000  -0.000
 -0.063   0.000   0.000  -0.284   0.000   0.059  -0.000  -0.000   0.270  -0.000  -0.000   0.000   0.000   0.000   0.255   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   0.015  -0.000   0.000   0.000  -0.000  -0.022   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
  0.049  -0.000  -0.000  -0.039   0.000  -0.031   0.000   0.000   0.023  -0.000  -0.000   0.000   0.000   0.000   0.001  -0.000
 -0.000   0.020  -0.000  -0.000  -0.039   0.000  -0.012   0.000   0.000   0.026   0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.000  -0.000  -0.005   0.000   0.000   0.000   0.000   0.007  -0.000  -0.000   0.002  -0.000   0.000   0.002  -0.000  -0.000
 -0.039  -0.000   0.000   0.020  -0.000   0.026   0.000  -0.000  -0.012   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.039   0.000  -0.000   0.049  -0.000   0.023  -0.000   0.000  -0.031   0.000  -0.000   0.001  -0.000   0.000  -0.000
 -0.031   0.000   0.000   0.026  -0.000   0.018  -0.000  -0.000  -0.015   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.012   0.000   0.000   0.023  -0.000   0.005  -0.000  -0.000  -0.015  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.007  -0.000  -0.000  -0.000  -0.000  -0.008   0.000   0.000  -0.001  -0.001  -0.000  -0.002   0.000   0.000
  0.023   0.000  -0.000  -0.012   0.000  -0.015  -0.000   0.000   0.005  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.026  -0.000   0.000  -0.031   0.000  -0.015   0.000  -0.000   0.018  -0.000   0.000  -0.001   0.000  -0.000   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.001  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.000
  0.001  -0.000  -0.000  -0.001   0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -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)        -0.176        -0.105
    CHARGE:  cpu time      0.3760: real time      0.3761
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      2.7175: real time      2.7180
    STRESS:  cpu time      4.3354: real time      4.3361
    FORCOR:  cpu time      0.0630: real time      0.0630
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1398: real time      0.1398
    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   268.42598   268.42598   268.42598
  Ewald   37371.58980 37371.58986-44247.45640     0.00001    -0.00003     0.00001
  Hartree 39287.42102 39287.42104-38648.79594     0.00001    -0.00001     0.00001
  E(xc)    -560.67201  -560.67201  -566.52777     0.00000    -0.00000     0.00000
  Local  -78877.55754-78877.55756 80560.85520    -0.00007     0.00003    -0.00002
  n-local    31.99931    31.99931    36.87821     0.00000    -0.00000    -0.00000
  augment   624.22482   624.22477   662.45927     0.00004     0.00000    -0.00000
  Kinetic  1843.01435  1843.01434  1946.16487     0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.55428   -11.55427    12.00342    -0.00000     0.00000    -0.00000
  in kB     -33.88498   -33.88495    35.20218    -0.00001     0.00000    -0.00000
  external pressure =      -10.86 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
 -----------------------------------------------------------------------------------------------
   0.199E-04 -.514E-05 0.189E+04   0.375E-06 -.185E-06 -.189E+04   0.750E-06 -.168E-06 -.131E+01   -.206E-04 0.525E-05 -.150E-03
   -.193E-04 -.201E+00 0.189E+04   -.371E-06 0.209E+00 -.189E+04   -.661E-06 -.116E-01 -.119E+01   0.204E-04 0.112E-04 -.152E-03
   -.174E+00 0.101E+00 0.189E+04   0.181E+00 -.104E+00 -.189E+04   -.100E-01 0.578E-02 -.119E+01   0.523E-05 0.357E-05 -.165E-03
   0.174E+00 0.101E+00 0.189E+04   -.181E+00 -.104E+00 -.189E+04   0.100E-01 0.578E-02 -.119E+01   -.527E-05 -.200E-04 -.144E-03
   -.102E+01 0.589E+00 0.121E+03   0.107E+01 -.621E+00 -.121E+03   -.779E-01 0.450E-01 0.868E+00   -.230E-04 0.124E-04 -.902E-03
   0.102E+01 0.589E+00 0.121E+03   -.107E+01 -.621E+00 -.121E+03   0.779E-01 0.450E-01 0.868E+00   0.230E-04 0.163E-05 -.893E-03
   0.152E-04 -.765E-05 0.135E+03   -.571E-05 0.142E-05 -.133E+03   -.755E-07 0.145E-06 -.818E-01   -.965E-05 0.628E-05 -.918E-03
   -.157E-04 -.118E+01 0.121E+03   0.656E-05 0.124E+01 -.121E+03   0.161E-07 -.899E-01 0.868E+00   0.945E-05 -.203E-04 -.892E-03
   0.574E+02 0.331E+02 -.163E+04   -.595E+02 -.343E+02 0.163E+04   0.220E+01 0.127E+01 0.530E+00   0.170E-04 0.252E-04 -.904E-03
   -.574E+02 0.331E+02 -.163E+04   0.595E+02 -.343E+02 0.163E+04   -.220E+01 0.127E+01 0.530E+00   -.177E-04 0.377E-05 -.885E-03
   0.649E-05 -.663E+02 -.163E+04   0.110E-04 0.687E+02 0.163E+04   0.110E-05 -.254E+01 0.530E+00   -.189E-04 -.249E-04 -.898E-03
   -.143E-04 0.244E-05 -.168E+04   -.444E-05 0.282E-05 0.168E+04   -.972E-06 -.487E-06 0.115E+01   0.194E-04 -.508E-05 -.824E-03
   -.112E-04 0.207E-04 -.145E+04   0.773E-05 -.267E-04 0.149E+04   -.585E-06 0.304E-05 -.319E+02   0.555E-05 0.167E-05 -.183E-03
 -----------------------------------------------------------------------------------------------
   -.372E-05 -.733E-05 0.315E+02   -.191E-13 -.128E-13 0.909E-12   -.131E-05 0.675E-05 -.315E+02   0.498E-05 0.676E-06 -.791E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000000     -0.000000     -1.038924
      4.15779      0.80017      8.00000         0.000000     -0.004063     -1.080677
      2.77186      3.20067      8.00000        -0.003519      0.002032     -1.080679
      5.54372      3.20067      8.00000         0.003519      0.002032     -1.080677
      5.54372      1.60033     10.26321        -0.023853      0.013771      0.615461
      2.77186      1.60033     10.26321         0.023853      0.013771      0.615462
      6.92965      4.00083     10.26321        -0.000000      0.000000      1.430325
      4.15779      4.00083     10.26321         0.000000     -0.027543      0.615461
      8.24926      4.76271     12.62364         0.132571      0.076540      0.222372
      5.61003      4.76271     12.62364        -0.132573      0.076540      0.222373
      6.92965      2.47707     12.62364        -0.000000     -0.153078      0.222371
      4.15779      2.40050     12.59153        -0.000000     -0.000000      0.216296
      1.38593      0.80017     13.77739         0.000002     -0.000001      0.120836
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000589


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.04215584 eV

  energy  without entropy=      -76.03361693  energy(sigma->0) =      -76.03788639
 d Force = 0.7543357E-01[ 0.297E-01, 0.121E+00]  d Energy = 0.7577154E-01-0.338E-03
 d Force = 0.1920742E+03[ 0.192E+03, 0.192E+03]  d Ewald  = 0.1920643E+03 0.993E-02
 


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


    POTLOK:  cpu time      2.9850: real time      2.9860


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.075772  1 .order   -0.075434   -0.121178   -0.029689
  (g-gl).g = 0.104E+00      g.g   = 0.100E+00  gl.gl    = 0.223E+00
 g(Force)  = 0.100E+00   g(Stress)= 0.000E+00 ortho     =-0.432E-02
 gamma     =   0.46867
 trial     =   1.23554
 opt step  =   1.62513  (harmonic =   1.63649) maximal distance =0.05331596
 next E    =   -76.046847   (d E  =  -0.08046)


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.3002: real time      0.3004
    FEWALD:  cpu time      0.0101: real time      0.0101
    ORTHCH:  cpu time      0.3229: real time      0.3229
     LOOP+:  cpu time    136.7362: real time    136.7830


--------------------------------------- Ionic step        5  -------------------------------------------




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


    POTLOK:  cpu time      0.1137: real time      0.1137
    SETDIJ:  cpu time      2.9032: real time      2.9041
     EDDAV:  cpu time      2.2361: real time      2.2372
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3142: real time      0.3143
    MIXING:  cpu time      0.0929: real time      0.0929
    --------------------------------------------
      LOOP:  cpu time      5.6610: real time      5.6631

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2264790E-03  (-0.3505371E+00)
 number of electron     126.0000002 magnetization       0.5381015
 augmentation part       37.8185134 magnetization       0.2956624

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009475 electrons x Angstroem
 Tr[quadrupol]      -640.170772

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.078626 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50529E-01    rms(broyden)= 0.50521E-01
  rms(prec ) = 0.51076E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50458906
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39865.43238957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.91713861
  PAW double counting   =     11242.57243547   -10938.31694164
  entropy T*S    EENTRO =        -0.00940435
  eigenvalues    EBANDS =      -465.34602042
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04192887 eV

  energy without entropy =      -76.03252452  energy(sigma->0) =      -76.03722670


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




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


    POTLOK:  cpu time      0.0892: real time      0.0894
    SETDIJ:  cpu time      2.8969: real time      2.8975
     EDDAV:  cpu time      2.3882: real time      2.3889
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3036: real time      0.3036
    MIXING:  cpu time      0.0935: real time      0.0935
    --------------------------------------------
      LOOP:  cpu time      5.7722: real time      5.7737

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.5883893E-02  (-0.5986665E-02)
 number of electron     126.0000002 magnetization       0.5376612
 augmentation part       37.8194025 magnetization       0.2950145

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013965 electrons x Angstroem
 Tr[quadrupol]      -640.177283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000032 eV
 added-field ion interaction          0.115883 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38541E-01    rms(broyden)= 0.38539E-01
  rms(prec ) = 0.41721E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8470
  0.8470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.54182913
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39865.71147849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.92387631
  PAW double counting   =     11242.06204294   -10937.78302983
  entropy T*S    EENTRO =        -0.00977842
  eigenvalues    EBANDS =      -465.13993838
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04781276 eV

  energy without entropy =      -76.03803434  energy(sigma->0) =      -76.04292355


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




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


    POTLOK:  cpu time      0.0997: real time      0.0998
    SETDIJ:  cpu time      2.8861: real time      2.8868
     EDDAV:  cpu time      2.3019: real time      2.3027
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3241: real time      0.3242
    MIXING:  cpu time      0.0937: real time      0.0937
    --------------------------------------------
      LOOP:  cpu time      5.7063: real time      5.7079

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.2972896E-02  (-0.1088182E-02)
 number of electron     126.0000002 magnetization       0.5390219
 augmentation part       37.8162556 magnetization       0.2743035

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.002383 electrons x Angstroem
 Tr[quadrupol]      -640.183298

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.019775 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67205E-01    rms(broyden)= 0.67205E-01
  rms(prec ) = 0.88787E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5759
  0.9099  0.2420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.44575244
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.15750032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93164854
  PAW double counting   =     11242.68022026   -10938.39948723
  entropy T*S    EENTRO =        -0.01204081
  eigenvalues    EBANDS =      -464.60804252
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.05078566 eV

  energy without entropy =      -76.03874485  energy(sigma->0) =      -76.04476526


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




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


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.8918: real time      2.8927
     EDDAV:  cpu time      2.2967: real time      2.2974
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3039: real time      0.3041
    MIXING:  cpu time      0.0948: real time      0.0948
    --------------------------------------------
      LOOP:  cpu time      5.6997: real time      5.7016

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.1264194E-02  (-0.3285166E-02)
 number of electron     126.0000001 magnetization       0.5391007
 augmentation part       37.8204595 magnetization       0.3075234

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.018825 electrons x Angstroem
 Tr[quadrupol]      -640.197981

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000059 eV
 added-field ion interaction          0.156212 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72465E-01    rms(broyden)= 0.72465E-01
  rms(prec ) = 0.84453E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6953
  1.5443  0.4222  0.1193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.58213104
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.35270661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93074382
  PAW double counting   =     11242.71869038   -10938.43537989
  entropy T*S    EENTRO =        -0.00805375
  eigenvalues    EBANDS =      -464.55361042
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04952147 eV

  energy without entropy =      -76.04146771  energy(sigma->0) =      -76.04549459


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




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


    POTLOK:  cpu time      0.1008: real time      0.1009
    SETDIJ:  cpu time      2.8916: real time      2.8927
     EDDAV:  cpu time      2.3892: real time      2.3899
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3052: real time      0.3052
    MIXING:  cpu time      0.0958: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      5.7834: real time      5.7853

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.2270611E-02  (-0.6337016E-03)
 number of electron     126.0000002 magnetization       0.5394164
 augmentation part       37.8191051 magnetization       0.2984116

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.016123 electrons x Angstroem
 Tr[quadrupol]      -640.197094

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000043 eV
 added-field ion interaction          0.133788 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20407E-01    rms(broyden)= 0.20407E-01
  rms(prec ) = 0.26511E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  1.9706  0.7710  0.3750  0.1318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.55972299
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.42380627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93362419
  PAW double counting   =     11243.23447266   -10938.94846906
  entropy T*S    EENTRO =        -0.00919309
  eigenvalues    EBANDS =      -464.46226625
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04725085 eV

  energy without entropy =      -76.03805777  energy(sigma->0) =      -76.04265431


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.8901: real time      2.8910
     EDDAV:  cpu time      2.4279: real time      2.4290
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3030: real time      0.3030
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      5.8198: real time      5.8218

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.3500359E-03  (-0.1054999E-03)
 number of electron     126.0000002 magnetization       0.5394285
 augmentation part       37.8168089 magnetization       0.2945081

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011352 electrons x Angstroem
 Tr[quadrupol]      -640.199173

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.094200 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10051E-01    rms(broyden)= 0.10051E-01
  rms(prec ) = 0.12211E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.2650  0.7563  0.1330  0.4865  0.3227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.52015689
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.54987903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93440874
  PAW double counting   =     11243.51938207   -10939.22924957
  entropy T*S    EENTRO =        -0.01012001
  eigenvalues    EBANDS =      -464.30026388
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04690082 eV

  energy without entropy =      -76.03678081  energy(sigma->0) =      -76.04184081


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1007: real time      0.1009
    SETDIJ:  cpu time      2.8931: real time      2.8939
     EDDAV:  cpu time      2.3934: real time      2.3942
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3208: real time      0.3208
    MIXING:  cpu time      0.0993: real time      0.0993
    --------------------------------------------
      LOOP:  cpu time      5.8081: real time      5.8099

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.1037683E-03  (-0.2502224E-04)
 number of electron     126.0000002 magnetization       0.5394380
 augmentation part       37.8177311 magnetization       0.2938458

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012393 electrons x Angstroem
 Tr[quadrupol]      -640.196548

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000025 eV
 added-field ion interaction          0.102833 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40810E-02    rms(broyden)= 0.40808E-02
  rms(prec ) = 0.49494E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8479
  2.4611  0.8929  0.8929  0.1329  0.4114  0.2964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.52878596
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.47789757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93554919
  PAW double counting   =     11243.57912075   -10939.28875442
  entropy T*S    EENTRO =        -0.00982876
  eigenvalues    EBANDS =      -464.38243618
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04679705 eV

  energy without entropy =      -76.03696829  energy(sigma->0) =      -76.04188267


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.8950: real time      2.8959
     EDDAV:  cpu time      2.3140: real time      2.3147
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3039: real time      0.3040
    MIXING:  cpu time      0.1016: real time      0.1016
    --------------------------------------------
      LOOP:  cpu time      5.7272: real time      5.7288

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2938567E-04  (-0.8314799E-05)
 number of electron     126.0000002 magnetization       0.5392793
 augmentation part       37.8179961 magnetization       0.2954001

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013010 electrons x Angstroem
 Tr[quadrupol]      -640.196777

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000028 eV
 added-field ion interaction          0.107956 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37870E-02    rms(broyden)= 0.37870E-02
  rms(prec ) = 0.42933E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8954
  2.4861  1.1386  1.1386  0.6271  0.1328  0.4370  0.3078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53390601
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.47093021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93536543
  PAW double counting   =     11243.68111349   -10939.39022482
  entropy T*S    EENTRO =        -0.00962566
  eigenvalues    EBANDS =      -464.39503588
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04676766 eV

  energy without entropy =      -76.03714201  energy(sigma->0) =      -76.04195484


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0991: real time      0.0991
    SETDIJ:  cpu time      2.8913: real time      2.8923
     EDDAV:  cpu time      2.3326: real time      2.3332
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3121: real time      0.3122
    MIXING:  cpu time      0.1000: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time      5.7358: real time      5.7377

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.7169780E-05  (-0.1308964E-05)
 number of electron     126.0000002 magnetization       0.5391364
 augmentation part       37.8180530 magnetization       0.2952063

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013202 electrons x Angstroem
 Tr[quadrupol]      -640.196509

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.109546 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31048E-02    rms(broyden)= 0.31048E-02
  rms(prec ) = 0.39074E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8957
  2.5165  1.2879  1.2879  0.7190  0.1328  0.3040  0.4386  0.4792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53549562
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.46216645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93537655
  PAW double counting   =     11243.72730362   -10939.43636193
  entropy T*S    EENTRO =        -0.00963784
  eigenvalues    EBANDS =      -464.40543403
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04676050 eV

  energy without entropy =      -76.03712265  energy(sigma->0) =      -76.04194157


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1014: real time      0.1016
    SETDIJ:  cpu time      2.8944: real time      2.8952
     EDDAV:  cpu time      2.2198: real time      2.2204
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3033: real time      0.3033
    MIXING:  cpu time      0.1023: real time      0.1023
    --------------------------------------------
      LOOP:  cpu time      5.6221: real time      5.6236

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5005102E-05  (-0.1056593E-05)
 number of electron     126.0000002 magnetization       0.5389994
 augmentation part       37.8180045 magnetization       0.2946906

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012925 electrons x Angstroem
 Tr[quadrupol]      -640.196977

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000028 eV
 added-field ion interaction          0.107249 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.78288E-03    rms(broyden)= 0.78287E-03
  rms(prec ) = 0.93158E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8937
  2.4670  1.3568  1.3568  0.7960  0.7960  0.1328  0.3048  0.4281  0.4049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53319909
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.48339581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93548856
  PAW double counting   =     11243.78750676   -10939.49673482
  entropy T*S    EENTRO =        -0.00971308
  eigenvalues    EBANDS =      -464.38177017
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04675549 eV

  energy without entropy =      -76.03704241  energy(sigma->0) =      -76.04189895


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0997: real time      0.0998
    SETDIJ:  cpu time      2.8988: real time      2.8997
     EDDAV:  cpu time      1.9936: real time      1.9943
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3045: real time      0.3047
    MIXING:  cpu time      0.1044: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time      5.4018: real time      5.4037

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1025816E-04  (-0.1576080E-06)
 number of electron     126.0000002 magnetization       0.5388467
 augmentation part       37.8179680 magnetization       0.2944944

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012979 electrons x Angstroem
 Tr[quadrupol]      -640.197452

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000028 eV
 added-field ion interaction          0.107699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44724E-03    rms(broyden)= 0.44724E-03
  rms(prec ) = 0.50773E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9240
  2.5305  1.8718  1.0257  1.0257  0.9347  0.1328  0.5891  0.3048  0.4397  0.3850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53364871
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.49927648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93552757
  PAW double counting   =     11243.83201397   -10939.54125650
  entropy T*S    EENTRO =        -0.00971241
  eigenvalues    EBANDS =      -464.36637458
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04676575 eV

  energy without entropy =      -76.03705334  energy(sigma->0) =      -76.04190955


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0994: real time      0.0994
    SETDIJ:  cpu time      2.8982: real time      2.9000
     EDDAV:  cpu time      1.8867: real time      1.8872
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3045: real time      0.3045
    MIXING:  cpu time      0.1154: real time      0.1154
    --------------------------------------------
      LOOP:  cpu time      5.3049: real time      5.3073

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1211284E-04  (-0.3925692E-07)
 number of electron     126.0000002 magnetization       0.5387194
 augmentation part       37.8179712 magnetization       0.2943550

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013064 electrons x Angstroem
 Tr[quadrupol]      -640.198079

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000028 eV
 added-field ion interaction          0.108403 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21665E-03    rms(broyden)= 0.21665E-03
  rms(prec ) = 0.26910E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9306
  2.5676  2.0339  1.1645  1.1645  0.8626  0.1328  0.5888  0.5888  0.3049  0.4350
  0.3934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53435267
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.51917511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93559965
  PAW double counting   =     11243.86827375   -10939.57756779
  entropy T*S    EENTRO =        -0.00972116
  eigenvalues    EBANDS =      -464.34720384
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04677786 eV

  energy without entropy =      -76.03705670  energy(sigma->0) =      -76.04191728


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.9080: real time      2.9093
     EDDAV:  cpu time      1.9467: real time      1.9476
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3044: real time      0.3044
    MIXING:  cpu time      0.1173: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time      5.3882: real time      5.3906

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.1093237E-04  (-0.1011306E-07)
 number of electron     126.0000002 magnetization       0.5385358
 augmentation part       37.8179664 magnetization       0.2941939

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013141 electrons x Angstroem
 Tr[quadrupol]      -640.198552

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.109040 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16664E-03    rms(broyden)= 0.16664E-03
  rms(prec ) = 0.21790E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9670
  2.7169  1.9427  1.3467  1.3467  0.9576  0.9576  0.1328  0.6176  0.3049  0.3909
  0.4313  0.4582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53498904
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.53364713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93566444
  PAW double counting   =     11243.88315461   -10939.59246721
  entropy T*S    EENTRO =        -0.00971789
  eigenvalues    EBANDS =      -464.33342863
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04678879 eV

  energy without entropy =      -76.03707091  energy(sigma->0) =      -76.04192985


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9124: real time      2.9133
     EDDAV:  cpu time      1.9016: real time      1.9021
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3066: real time      0.3069
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      5.3512: real time      5.3531

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1428260E-04  (-0.6026518E-08)
 number of electron     126.0000002 magnetization       0.5382731
 augmentation part       37.8179626 magnetization       0.2939528

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013246 electrons x Angstroem
 Tr[quadrupol]      -640.199232

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.109916 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11668E-03    rms(broyden)= 0.11668E-03
  rms(prec ) = 0.15662E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0301
  2.7655  2.3528  1.6718  1.4154  1.0215  1.0215  0.8284  0.1328  0.6127  0.3049
  0.3902  0.4425  0.4311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53586516
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.55352434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93574119
  PAW double counting   =     11243.88802862   -10939.59736888
  entropy T*S    EENTRO =        -0.00972080
  eigenvalues    EBANDS =      -464.31448799
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04680308 eV

  energy without entropy =      -76.03708227  energy(sigma->0) =      -76.04194267


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1111
    SETDIJ:  cpu time      2.9091: real time      2.9101
     EDDAV:  cpu time      1.9242: real time      1.9247
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3066: real time      0.3066
    MIXING:  cpu time      0.1227: real time      0.1227
    --------------------------------------------
      LOOP:  cpu time      5.3738: real time      5.3761

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1597736E-04  (-0.6461376E-08)
 number of electron     126.0000002 magnetization       0.5381261
 augmentation part       37.8179554 magnetization       0.2938499

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013416 electrons x Angstroem
 Tr[quadrupol]      -640.200167

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000030 eV
 added-field ion interaction          0.111326 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12994E-03    rms(broyden)= 0.12994E-03
  rms(prec ) = 0.17052E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0897
  3.3850  2.6097  1.7651  1.4355  1.0160  1.0160  1.0170  0.1328  0.6879  0.6243
  0.3049  0.3895  0.4360  0.4360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53727468
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.57899541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93582085
  PAW double counting   =     11243.88413143   -10939.59349334
  entropy T*S    EENTRO =        -0.00971827
  eigenvalues    EBANDS =      -464.29050297
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04681905 eV

  energy without entropy =      -76.03710078  energy(sigma->0) =      -76.04195992


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1127: real time      0.1128
    SETDIJ:  cpu time      2.9008: real time      2.9017
     EDDAV:  cpu time      1.8651: real time      1.8657
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3075: real time      0.3075
    MIXING:  cpu time      0.1253: real time      0.1254
    --------------------------------------------
      LOOP:  cpu time      5.3122: real time      5.3138

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.6000308E-05  (-0.2288578E-08)
 number of electron     126.0000002 magnetization       0.5379726
 augmentation part       37.8179554 magnetization       0.2937035

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013510 electrons x Angstroem
 Tr[quadrupol]      -640.200688

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000030 eV
 added-field ion interaction          0.112108 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73321E-04    rms(broyden)= 0.73320E-04
  rms(prec ) = 0.99658E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2118
  4.7112  2.7213  1.8485  1.8485  1.1061  1.0644  1.0644  0.1328  0.8226  0.6644
  0.6255  0.3049  0.3896  0.4362  0.4362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53805539
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.59233071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93587774
  PAW double counting   =     11243.87951834   -10939.58889475
  entropy T*S    EENTRO =        -0.00971984
  eigenvalues    EBANDS =      -464.27799518
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04682505 eV

  energy without entropy =      -76.03710521  energy(sigma->0) =      -76.04196513


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1140: real time      0.1142
    SETDIJ:  cpu time      2.9036: real time      2.9047
     EDDAV:  cpu time      1.8786: real time      1.8796
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3172: real time      0.3175
    MIXING:  cpu time      0.1166: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time      5.3308: real time      5.3335

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.3966896E-05  (-0.2106271E-08)
 number of electron     126.0000002 magnetization       0.5379070
 augmentation part       37.8179479 magnetization       0.2936481

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013624 electrons x Angstroem
 Tr[quadrupol]      -640.201290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000031 eV
 added-field ion interaction          0.113054 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38574E-04    rms(broyden)= 0.38574E-04
  rms(prec ) = 0.53116E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3413
  6.6360  2.6441  2.3331  1.6374  1.4857  1.0122  1.0122  0.9643  0.1328  0.7716
  0.6760  0.3049  0.5889  0.3897  0.4331  0.4394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53900118
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.60581681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93591281
  PAW double counting   =     11243.87433642   -10939.58371096
  entropy T*S    EENTRO =        -0.00972154
  eigenvalues    EBANDS =      -464.26549409
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04682902 eV

  energy without entropy =      -76.03710748  energy(sigma->0) =      -76.04196825


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0890: real time      0.0891
    SETDIJ:  cpu time      2.8971: real time      2.8980
     EDDAV:  cpu time      1.8753: real time      1.8759
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8622: real time      4.8638

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.7569251E-06  (-0.7183888E-09)
 number of electron     126.0000002 magnetization       0.5379070
 augmentation part       37.8179479 magnetization       0.2936481

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013681 electrons x Angstroem
 Tr[quadrupol]      -640.201590

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000031 eV
 added-field ion interaction          0.113525 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53947240
  Ewald energy   TEWEN  =     30435.33766202
  -Hartree energ DENC   =    -39866.61143859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.93592955
  PAW double counting   =     11243.87223008   -10939.58160866
  entropy T*S    EENTRO =        -0.00972164
  eigenvalues    EBANDS =      -464.26035688
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.04682978 eV

  energy without entropy =      -76.03710813  energy(sigma->0) =      -76.04196896


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7629       2 -73.8052       3 -73.8052       4 -73.8052       5 -74.1340
       6 -74.1340       7 -74.3577       8 -74.1340       9 -74.3497      10 -74.3497
      11 -74.3497      12 -73.5113      13 -77.0899
 
 
 
 E-fermi :   0.0131     XC(G=0):  -5.4845     alpha+bet : -5.6397

 val. band max:       -0.0398817767   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0625538602   @ k =   0.0000   0.5000   0.0000
 fundamental gap:      0.1024356369
 Fermi energy:         0.0130916308

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7688      1.00000
      2      -9.2760      1.00000
      3      -7.7250      1.00000
      4      -7.2616      1.00000
      5      -7.2139      1.00000
      6      -7.2139      1.00000
      7      -6.8523      1.00000
      8      -6.7095      1.00000
      9      -6.7095      1.00000
     10      -6.6974      1.00000
     11      -6.2447      1.00000
     12      -6.2447      1.00000
     13      -6.2195      1.00000
     14      -5.9335      1.00000
     15      -5.9335      1.00000
     16      -5.9085      1.00000
     17      -5.5143      1.00000
     18      -5.5143      1.00000
     19      -4.5113      1.00000
     20      -4.3504      1.00000
     21      -4.2110      1.00000
     22      -4.2110      1.00000
     23      -3.9939      1.00000
     24      -3.9939      1.00000
     25      -3.9319      1.00000
     26      -3.7395      1.00000
     27      -3.7395      1.00000
     28      -3.3496      1.00000
     29      -3.3249      1.00000
     30      -3.3249      1.00000
     31      -3.2255      1.00000
     32      -3.2255      1.00000
     33      -3.0065      1.00000
     34      -2.8878      1.00000
     35      -2.8878      1.00000
     36      -2.7945      1.00000
     37      -2.5069      1.00000
     38      -2.5069      1.00000
     39      -2.3611      1.00000
     40      -1.7182      1.00000
     41      -1.6087      1.00000
     42      -1.6087      1.00000
     43      -1.4338      1.00000
     44      -1.4338      1.00000
     45      -1.2109      1.00000
     46      -1.2109      1.00000
     47      -1.0061      1.00000
     48      -0.7251      1.00000
     49      -0.7251      1.00000
     50      -0.5227      1.00000
     51      -0.4535      1.00000
     52      -0.4524      1.00000
     53      -0.4524      1.00000
     54      -0.2327      1.00000
     55      -0.2327      1.00000
     56      -0.1751      1.00000
     57      -0.0783      0.99514
     58      -0.0783      0.99514
     59      -0.0505      0.96394
     60      -0.0399      0.93298
     61      -0.0399      0.93297
     62       0.0917      0.01312
     63       0.3308      0.00000
     64       0.3308      0.00000
     65       0.3545      0.00000
     66       0.4113      0.00000
     67       0.4113      0.00000
     68       0.8807      0.00000
     69       1.3104      0.00000
     70       1.3104      0.00000
     71       1.6810      0.00000
     72       2.6112      0.00000
     73       2.6112      0.00000
     74       2.7287      0.00000
     75       2.7577      0.00000
     76       2.7577      0.00000
     77       4.2618      0.00000
     78       5.4477      0.00000
     79       5.8419      0.00000
     80       5.9518      0.00000
     81       5.9518      0.00000
     82       6.0397      0.00000
     83       6.3535      0.00000
     84       6.3535      0.00000
     85       6.5247      0.00000
     86       6.8433      0.00000
     87       7.4497      0.00000
     88       7.7393      0.00000
     89       7.7393      0.00000
     90       8.2829      0.00000
     91       8.7034      0.00000
     92       9.5199      0.00000
     93       9.7664      0.00000
     94       9.7664      0.00000
     95      10.7045      0.00000
     96      10.7045      0.00000
     97      10.8933      0.00000
     98      11.0806      0.00000
     99      11.0806      0.00000
    100      11.1370      0.00000
    101      11.2198      0.00000
    102      11.2198      0.00000
    103      11.2863      0.00000
    104      11.5757      0.00000
    105      12.0287      0.00000
    106      12.2111      0.00000
    107      12.2111      0.00000
    108      12.2877      0.00000
    109      12.5408      0.00000
    110      12.5408      0.00000
    111      12.6304      0.00000
    112      12.7347      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7350      1.00000
      2      -7.8965      1.00000
      3      -7.4497      1.00000
      4      -7.0239      1.00000
      5      -6.5902      1.00000
      6      -6.3717      1.00000
      7      -6.1231      1.00000
      8      -5.9048      1.00000
      9      -5.7554      1.00000
     10      -5.6606      1.00000
     11      -5.6227      1.00000
     12      -5.5346      1.00000
     13      -5.3936      1.00000
     14      -5.1495      1.00000
     15      -5.1376      1.00000
     16      -5.0876      1.00000
     17      -4.9948      1.00000
     18      -4.7798      1.00000
     19      -4.7642      1.00000
     20      -4.6961      1.00000
     21      -4.4299      1.00000
     22      -4.3479      1.00000
     23      -4.3116      1.00000
     24      -4.2713      1.00000
     25      -4.2425      1.00000
     26      -4.1992      1.00000
     27      -3.8537      1.00000
     28      -3.7693      1.00000
     29      -3.6773      1.00000
     30      -3.6010      1.00000
     31      -3.4238      1.00000
     32      -3.3252      1.00000
     33      -3.2373      1.00000
     34      -3.1308      1.00000
     35      -3.0923      1.00000
     36      -3.0672      1.00000
     37      -2.9942      1.00000
     38      -2.9341      1.00000
     39      -2.8566      1.00000
     40      -2.7445      1.00000
     41      -2.6480      1.00000
     42      -2.5615      1.00000
     43      -2.4670      1.00000
     44      -2.3587      1.00000
     45      -2.2569      1.00000
     46      -2.1583      1.00000
     47      -2.0980      1.00000
     48      -2.0271      1.00000
     49      -1.8775      1.00000
     50      -1.7971      1.00000
     51      -1.7376      1.00000
     52      -1.6581      1.00000
     53      -1.6175      1.00000
     54      -1.5579      1.00000
     55      -1.2360      1.00000
     56      -1.0963      1.00000
     57      -1.0680      1.00000
     58      -0.9115      1.00000
     59      -0.7098      1.00000
     60      -0.6405      1.00000
     61      -0.5807      1.00000
     62      -0.3436      1.00000
     63      -0.2772      1.00000
     64      -0.1195      0.99991
     65       0.0626      0.08090
     66       0.2026      0.00000
     67       0.4144      0.00000
     68       1.0171      0.00000
     69       1.7777      0.00000
     70       2.0019      0.00000
     71       2.0423      0.00000
     72       2.2662      0.00000
     73       3.2137      0.00000
     74       3.5365      0.00000
     75       4.6386      0.00000
     76       4.8393      0.00000
     77       5.3292      0.00000
     78       5.5340      0.00000
     79       6.7562      0.00000
     80       6.9104      0.00000
     81       7.3882      0.00000
     82       7.4648      0.00000
     83       7.5972      0.00000
     84       7.6413      0.00000
     85       7.8624      0.00000
     86       7.8705      0.00000
     87       7.9476      0.00000
     88       8.3825      0.00000
     89       8.4171      0.00000
     90       8.5093      0.00000
     91       9.6038      0.00000
     92       9.6609      0.00000
     93       9.7143      0.00000
     94       9.7322      0.00000
     95       9.7505      0.00000
     96       9.8339      0.00000
     97      10.1352      0.00000
     98      10.2700      0.00000
     99      10.5984      0.00000
    100      10.7823      0.00000
    101      10.9964      0.00000
    102      11.0700      0.00000
    103      11.6023      0.00000
    104      11.8135      0.00000
    105      11.9316      0.00000
    106      12.1378      0.00000
    107      12.5432      0.00000
    108      12.6182      0.00000
    109      12.7646      0.00000
    110      12.7905      0.00000
    111      12.9225      0.00000
    112      13.0142      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.7350      1.00000
      2      -7.8965      1.00000
      3      -7.4497      1.00000
      4      -7.0239      1.00000
      5      -6.5902      1.00000
      6      -6.3717      1.00000
      7      -6.1231      1.00000
      8      -5.9048      1.00000
      9      -5.7554      1.00000
     10      -5.6606      1.00000
     11      -5.6227      1.00000
     12      -5.5346      1.00000
     13      -5.3936      1.00000
     14      -5.1495      1.00000
     15      -5.1376      1.00000
     16      -5.0876      1.00000
     17      -4.9948      1.00000
     18      -4.7798      1.00000
     19      -4.7642      1.00000
     20      -4.6961      1.00000
     21      -4.4299      1.00000
     22      -4.3479      1.00000
     23      -4.3116      1.00000
     24      -4.2713      1.00000
     25      -4.2425      1.00000
     26      -4.1992      1.00000
     27      -3.8537      1.00000
     28      -3.7693      1.00000
     29      -3.6773      1.00000
     30      -3.6010      1.00000
     31      -3.4238      1.00000
     32      -3.3252      1.00000
     33      -3.2373      1.00000
     34      -3.1308      1.00000
     35      -3.0923      1.00000
     36      -3.0672      1.00000
     37      -2.9942      1.00000
     38      -2.9341      1.00000
     39      -2.8566      1.00000
     40      -2.7445      1.00000
     41      -2.6480      1.00000
     42      -2.5615      1.00000
     43      -2.4670      1.00000
     44      -2.3587      1.00000
     45      -2.2569      1.00000
     46      -2.1583      1.00000
     47      -2.0980      1.00000
     48      -2.0271      1.00000
     49      -1.8775      1.00000
     50      -1.7971      1.00000
     51      -1.7376      1.00000
     52      -1.6581      1.00000
     53      -1.6175      1.00000
     54      -1.5579      1.00000
     55      -1.2360      1.00000
     56      -1.0963      1.00000
     57      -1.0680      1.00000
     58      -0.9115      1.00000
     59      -0.7098      1.00000
     60      -0.6405      1.00000
     61      -0.5807      1.00000
     62      -0.3436      1.00000
     63      -0.2772      1.00000
     64      -0.1195      0.99991
     65       0.0626      0.08090
     66       0.2026      0.00000
     67       0.4144      0.00000
     68       1.0171      0.00000
     69       1.7777      0.00000
     70       2.0019      0.00000
     71       2.0423      0.00000
     72       2.2662      0.00000
     73       3.2137      0.00000
     74       3.5365      0.00000
     75       4.6386      0.00000
     76       4.8393      0.00000
     77       5.3292      0.00000
     78       5.5340      0.00000
     79       6.7562      0.00000
     80       6.9104      0.00000
     81       7.3882      0.00000
     82       7.4648      0.00000
     83       7.5972      0.00000
     84       7.6413      0.00000
     85       7.8624      0.00000
     86       7.8705      0.00000
     87       7.9476      0.00000
     88       8.3825      0.00000
     89       8.4171      0.00000
     90       8.5093      0.00000
     91       9.6038      0.00000
     92       9.6609      0.00000
     93       9.7143      0.00000
     94       9.7322      0.00000
     95       9.7505      0.00000
     96       9.8339      0.00000
     97      10.1352      0.00000
     98      10.2700      0.00000
     99      10.5984      0.00000
    100      10.7823      0.00000
    101      10.9964      0.00000
    102      11.0700      0.00000
    103      11.6023      0.00000
    104      11.8135      0.00000
    105      11.9316      0.00000
    106      12.1378      0.00000
    107      12.5432      0.00000
    108      12.6182      0.00000
    109      12.7646      0.00000
    110      12.7905      0.00000
    111      12.9225      0.00000
    112      13.0142      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.7350      1.00000
      2      -7.8965      1.00000
      3      -7.4497      1.00000
      4      -7.0239      1.00000
      5      -6.5902      1.00000
      6      -6.3717      1.00000
      7      -6.1231      1.00000
      8      -5.9048      1.00000
      9      -5.7554      1.00000
     10      -5.6606      1.00000
     11      -5.6227      1.00000
     12      -5.5346      1.00000
     13      -5.3936      1.00000
     14      -5.1495      1.00000
     15      -5.1376      1.00000
     16      -5.0876      1.00000
     17      -4.9948      1.00000
     18      -4.7798      1.00000
     19      -4.7642      1.00000
     20      -4.6961      1.00000
     21      -4.4299      1.00000
     22      -4.3479      1.00000
     23      -4.3116      1.00000
     24      -4.2713      1.00000
     25      -4.2425      1.00000
     26      -4.1992      1.00000
     27      -3.8537      1.00000
     28      -3.7693      1.00000
     29      -3.6773      1.00000
     30      -3.6010      1.00000
     31      -3.4238      1.00000
     32      -3.3252      1.00000
     33      -3.2373      1.00000
     34      -3.1308      1.00000
     35      -3.0923      1.00000
     36      -3.0672      1.00000
     37      -2.9942      1.00000
     38      -2.9341      1.00000
     39      -2.8566      1.00000
     40      -2.7445      1.00000
     41      -2.6480      1.00000
     42      -2.5615      1.00000
     43      -2.4670      1.00000
     44      -2.3587      1.00000
     45      -2.2569      1.00000
     46      -2.1583      1.00000
     47      -2.0980      1.00000
     48      -2.0271      1.00000
     49      -1.8775      1.00000
     50      -1.7971      1.00000
     51      -1.7376      1.00000
     52      -1.6581      1.00000
     53      -1.6175      1.00000
     54      -1.5579      1.00000
     55      -1.2360      1.00000
     56      -1.0963      1.00000
     57      -1.0680      1.00000
     58      -0.9115      1.00000
     59      -0.7098      1.00000
     60      -0.6405      1.00000
     61      -0.5807      1.00000
     62      -0.3436      1.00000
     63      -0.2772      1.00000
     64      -0.1195      0.99991
     65       0.0626      0.08091
     66       0.2026      0.00000
     67       0.4143      0.00000
     68       1.0171      0.00000
     69       1.7777      0.00000
     70       2.0019      0.00000
     71       2.0423      0.00000
     72       2.2662      0.00000
     73       3.2137      0.00000
     74       3.5365      0.00000
     75       4.6386      0.00000
     76       4.8393      0.00000
     77       5.3292      0.00000
     78       5.5340      0.00000
     79       6.7562      0.00000
     80       6.9104      0.00000
     81       7.3882      0.00000
     82       7.4648      0.00000
     83       7.5972      0.00000
     84       7.6413      0.00000
     85       7.8624      0.00000
     86       7.8705      0.00000
     87       7.9476      0.00000
     88       8.3825      0.00000
     89       8.4171      0.00000
     90       8.5093      0.00000
     91       9.6038      0.00000
     92       9.6609      0.00000
     93       9.7143      0.00000
     94       9.7322      0.00000
     95       9.7505      0.00000
     96       9.8339      0.00000
     97      10.1352      0.00000
     98      10.2700      0.00000
     99      10.5984      0.00000
    100      10.7823      0.00000
    101      10.9964      0.00000
    102      11.0700      0.00000
    103      11.6023      0.00000
    104      11.8135      0.00000
    105      11.9316      0.00000
    106      12.1378      0.00000
    107      12.5432      0.00000
    108      12.6182      0.00000
    109      12.7646      0.00000
    110      12.7905      0.00000
    111      12.9225      0.00000
    112      13.0142      0.00000
 Fermi energy:         0.0130916308

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7770      1.00000
      2      -9.2633      1.00000
      3      -7.7286      1.00000
      4      -7.2422      1.00000
      5      -7.2208      1.00000
      6      -7.2208      1.00000
      7      -6.8459      1.00000
      8      -6.6456      1.00000
      9      -6.6456      1.00000
     10      -6.6093      1.00000
     11      -6.2329      1.00000
     12      -6.2329      1.00000
     13      -6.2080      1.00000
     14      -5.9166      1.00000
     15      -5.9166      1.00000
     16      -5.8755      1.00000
     17      -5.5095      1.00000
     18      -5.5095      1.00000
     19      -4.5131      1.00000
     20      -4.3172      1.00000
     21      -4.2088      1.00000
     22      -4.2088      1.00000
     23      -3.9637      1.00000
     24      -3.9637      1.00000
     25      -3.9009      1.00000
     26      -3.6330      1.00000
     27      -3.6330      1.00000
     28      -3.3388      1.00000
     29      -3.3026      1.00000
     30      -3.3026      1.00000
     31      -3.2213      1.00000
     32      -3.2213      1.00000
     33      -2.9745      1.00000
     34      -2.8553      1.00000
     35      -2.8553      1.00000
     36      -2.7935      1.00000
     37      -2.5040      1.00000
     38      -2.5040      1.00000
     39      -2.3584      1.00000
     40      -1.7207      1.00000
     41      -1.5753      1.00000
     42      -1.5753      1.00000
     43      -1.4009      1.00000
     44      -1.4009      1.00000
     45      -1.2029      1.00000
     46      -1.2029      1.00000
     47      -0.9858      1.00000
     48      -0.7158      1.00000
     49      -0.7158      1.00000
     50      -0.5151      1.00000
     51      -0.4336      1.00000
     52      -0.4336      1.00000
     53      -0.4336      1.00000
     54      -0.2027      1.00000
     55      -0.2027      1.00000
     56      -0.1513      1.00000
     57      -0.0607      0.98151
     58      -0.0607      0.98151
     59      -0.0465      0.95412
     60       0.1150      0.00197
     61       0.1150      0.00197
     62       0.1504      0.00005
     63       0.3384      0.00000
     64       0.3384      0.00000
     65       0.3743      0.00000
     66       0.4341      0.00000
     67       0.4341      0.00000
     68       0.8801      0.00000
     69       1.3095      0.00000
     70       1.3095      0.00000
     71       1.7009      0.00000
     72       2.6199      0.00000
     73       2.6199      0.00000
     74       2.7535      0.00000
     75       2.7984      0.00000
     76       2.7984      0.00000
     77       4.2763      0.00000
     78       5.4542      0.00000
     79       5.8447      0.00000
     80       5.9684      0.00000
     81       5.9684      0.00000
     82       6.0491      0.00000
     83       6.3698      0.00000
     84       6.3698      0.00000
     85       6.5420      0.00000
     86       6.8866      0.00000
     87       7.4530      0.00000
     88       7.7524      0.00000
     89       7.7524      0.00000
     90       8.2919      0.00000
     91       8.7122      0.00000
     92       9.5254      0.00000
     93       9.7704      0.00000
     94       9.7704      0.00000
     95      10.7140      0.00000
     96      10.7140      0.00000
     97      10.9021      0.00000
     98      11.0806      0.00000
     99      11.0806      0.00000
    100      11.1409      0.00000
    101      11.2201      0.00000
    102      11.2201      0.00000
    103      11.2897      0.00000
    104      11.5830      0.00000
    105      12.0335      0.00000
    106      12.2192      0.00000
    107      12.2192      0.00000
    108      12.2932      0.00000
    109      12.5539      0.00000
    110      12.5539      0.00000
    111      12.6444      0.00000
    112      12.7434      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7432      1.00000
      2      -7.8950      1.00000
      3      -7.4370      1.00000
      4      -7.0105      1.00000
      5      -6.5967      1.00000
      6      -6.3720      1.00000
      7      -6.1137      1.00000
      8      -5.8815      1.00000
      9      -5.7213      1.00000
     10      -5.6450      1.00000
     11      -5.5957      1.00000
     12      -5.5215      1.00000
     13      -5.3679      1.00000
     14      -5.1092      1.00000
     15      -5.0776      1.00000
     16      -5.0125      1.00000
     17      -4.9738      1.00000
     18      -4.7650      1.00000
     19      -4.7422      1.00000
     20      -4.6881      1.00000
     21      -4.4093      1.00000
     22      -4.2995      1.00000
     23      -4.2612      1.00000
     24      -4.2171      1.00000
     25      -4.2135      1.00000
     26      -4.1946      1.00000
     27      -3.8277      1.00000
     28      -3.7504      1.00000
     29      -3.6813      1.00000
     30      -3.5852      1.00000
     31      -3.4047      1.00000
     32      -3.3154      1.00000
     33      -3.2294      1.00000
     34      -3.1270      1.00000
     35      -3.0717      1.00000
     36      -3.0488      1.00000
     37      -2.9850      1.00000
     38      -2.9161      1.00000
     39      -2.8408      1.00000
     40      -2.7310      1.00000
     41      -2.6048      1.00000
     42      -2.5222      1.00000
     43      -2.4534      1.00000
     44      -2.3030      1.00000
     45      -2.1607      1.00000
     46      -2.1211      1.00000
     47      -2.0763      1.00000
     48      -1.9997      1.00000
     49      -1.8532      1.00000
     50      -1.7810      1.00000
     51      -1.7142      1.00000
     52      -1.6485      1.00000
     53      -1.5912      1.00000
     54      -1.5443      1.00000
     55      -1.2011      1.00000
     56      -1.0661      1.00000
     57      -1.0348      1.00000
     58      -0.8863      1.00000
     59      -0.6838      1.00000
     60      -0.6179      1.00000
     61      -0.5555      1.00000
     62      -0.3198      1.00000
     63      -0.2568      1.00000
     64      -0.0881      0.99789
     65       0.1097      0.00315
     66       0.2689      0.00000
     67       0.4136      0.00000
     68       1.0176      0.00000
     69       1.7996      0.00000
     70       2.0090      0.00000
     71       2.0868      0.00000
     72       2.3068      0.00000
     73       3.2181      0.00000
     74       3.5466      0.00000
     75       4.6461      0.00000
     76       4.8510      0.00000
     77       5.3425      0.00000
     78       5.5422      0.00000
     79       6.7598      0.00000
     80       6.9144      0.00000
     81       7.4118      0.00000
     82       7.4865      0.00000
     83       7.6038      0.00000
     84       7.6436      0.00000
     85       7.8798      0.00000
     86       7.8835      0.00000
     87       7.9643      0.00000
     88       8.3953      0.00000
     89       8.4185      0.00000
     90       8.5173      0.00000
     91       9.6124      0.00000
     92       9.6675      0.00000
     93       9.7224      0.00000
     94       9.7359      0.00000
     95       9.7592      0.00000
     96       9.8411      0.00000
     97      10.1424      0.00000
     98      10.2774      0.00000
     99      10.6012      0.00000
    100      10.7855      0.00000
    101      11.0137      0.00000
    102      11.0875      0.00000
    103      11.6088      0.00000
    104      11.8195      0.00000
    105      11.9442      0.00000
    106      12.1522      0.00000
    107      12.5484      0.00000
    108      12.6284      0.00000
    109      12.7745      0.00000
    110      12.8004      0.00000
    111      12.9352      0.00000
    112      13.0264      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.7432      1.00000
      2      -7.8950      1.00000
      3      -7.4370      1.00000
      4      -7.0105      1.00000
      5      -6.5967      1.00000
      6      -6.3720      1.00000
      7      -6.1137      1.00000
      8      -5.8815      1.00000
      9      -5.7213      1.00000
     10      -5.6450      1.00000
     11      -5.5957      1.00000
     12      -5.5215      1.00000
     13      -5.3679      1.00000
     14      -5.1092      1.00000
     15      -5.0776      1.00000
     16      -5.0125      1.00000
     17      -4.9738      1.00000
     18      -4.7650      1.00000
     19      -4.7422      1.00000
     20      -4.6881      1.00000
     21      -4.4093      1.00000
     22      -4.2995      1.00000
     23      -4.2612      1.00000
     24      -4.2171      1.00000
     25      -4.2135      1.00000
     26      -4.1946      1.00000
     27      -3.8277      1.00000
     28      -3.7504      1.00000
     29      -3.6813      1.00000
     30      -3.5852      1.00000
     31      -3.4047      1.00000
     32      -3.3154      1.00000
     33      -3.2294      1.00000
     34      -3.1270      1.00000
     35      -3.0717      1.00000
     36      -3.0488      1.00000
     37      -2.9850      1.00000
     38      -2.9161      1.00000
     39      -2.8408      1.00000
     40      -2.7310      1.00000
     41      -2.6048      1.00000
     42      -2.5222      1.00000
     43      -2.4534      1.00000
     44      -2.3030      1.00000
     45      -2.1607      1.00000
     46      -2.1211      1.00000
     47      -2.0763      1.00000
     48      -1.9997      1.00000
     49      -1.8532      1.00000
     50      -1.7810      1.00000
     51      -1.7142      1.00000
     52      -1.6485      1.00000
     53      -1.5912      1.00000
     54      -1.5443      1.00000
     55      -1.2011      1.00000
     56      -1.0661      1.00000
     57      -1.0348      1.00000
     58      -0.8863      1.00000
     59      -0.6838      1.00000
     60      -0.6179      1.00000
     61      -0.5555      1.00000
     62      -0.3198      1.00000
     63      -0.2568      1.00000
     64      -0.0881      0.99789
     65       0.1097      0.00315
     66       0.2689      0.00000
     67       0.4136      0.00000
     68       1.0176      0.00000
     69       1.7996      0.00000
     70       2.0090      0.00000
     71       2.0868      0.00000
     72       2.3068      0.00000
     73       3.2181      0.00000
     74       3.5466      0.00000
     75       4.6461      0.00000
     76       4.8510      0.00000
     77       5.3425      0.00000
     78       5.5422      0.00000
     79       6.7598      0.00000
     80       6.9144      0.00000
     81       7.4118      0.00000
     82       7.4865      0.00000
     83       7.6038      0.00000
     84       7.6436      0.00000
     85       7.8798      0.00000
     86       7.8835      0.00000
     87       7.9643      0.00000
     88       8.3953      0.00000
     89       8.4185      0.00000
     90       8.5173      0.00000
     91       9.6124      0.00000
     92       9.6675      0.00000
     93       9.7224      0.00000
     94       9.7359      0.00000
     95       9.7592      0.00000
     96       9.8411      0.00000
     97      10.1424      0.00000
     98      10.2774      0.00000
     99      10.6012      0.00000
    100      10.7855      0.00000
    101      11.0137      0.00000
    102      11.0875      0.00000
    103      11.6088      0.00000
    104      11.8195      0.00000
    105      11.9442      0.00000
    106      12.1522      0.00000
    107      12.5484      0.00000
    108      12.6284      0.00000
    109      12.7745      0.00000
    110      12.8004      0.00000
    111      12.9352      0.00000
    112      13.0264      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.7432      1.00000
      2      -7.8950      1.00000
      3      -7.4370      1.00000
      4      -7.0105      1.00000
      5      -6.5967      1.00000
      6      -6.3720      1.00000
      7      -6.1137      1.00000
      8      -5.8815      1.00000
      9      -5.7213      1.00000
     10      -5.6450      1.00000
     11      -5.5957      1.00000
     12      -5.5215      1.00000
     13      -5.3679      1.00000
     14      -5.1093      1.00000
     15      -5.0776      1.00000
     16      -5.0125      1.00000
     17      -4.9738      1.00000
     18      -4.7650      1.00000
     19      -4.7422      1.00000
     20      -4.6881      1.00000
     21      -4.4093      1.00000
     22      -4.2995      1.00000
     23      -4.2612      1.00000
     24      -4.2171      1.00000
     25      -4.2135      1.00000
     26      -4.1946      1.00000
     27      -3.8277      1.00000
     28      -3.7504      1.00000
     29      -3.6813      1.00000
     30      -3.5852      1.00000
     31      -3.4047      1.00000
     32      -3.3154      1.00000
     33      -3.2294      1.00000
     34      -3.1270      1.00000
     35      -3.0717      1.00000
     36      -3.0488      1.00000
     37      -2.9850      1.00000
     38      -2.9161      1.00000
     39      -2.8408      1.00000
     40      -2.7310      1.00000
     41      -2.6048      1.00000
     42      -2.5222      1.00000
     43      -2.4534      1.00000
     44      -2.3030      1.00000
     45      -2.1607      1.00000
     46      -2.1211      1.00000
     47      -2.0763      1.00000
     48      -1.9997      1.00000
     49      -1.8532      1.00000
     50      -1.7810      1.00000
     51      -1.7142      1.00000
     52      -1.6485      1.00000
     53      -1.5912      1.00000
     54      -1.5443      1.00000
     55      -1.2011      1.00000
     56      -1.0661      1.00000
     57      -1.0348      1.00000
     58      -0.8863      1.00000
     59      -0.6838      1.00000
     60      -0.6179      1.00000
     61      -0.5555      1.00000
     62      -0.3198      1.00000
     63      -0.2568      1.00000
     64      -0.0881      0.99789
     65       0.1097      0.00315
     66       0.2689      0.00000
     67       0.4136      0.00000
     68       1.0176      0.00000
     69       1.7996      0.00000
     70       2.0090      0.00000
     71       2.0868      0.00000
     72       2.3068      0.00000
     73       3.2181      0.00000
     74       3.5466      0.00000
     75       4.6461      0.00000
     76       4.8510      0.00000
     77       5.3425      0.00000
     78       5.5422      0.00000
     79       6.7598      0.00000
     80       6.9144      0.00000
     81       7.4118      0.00000
     82       7.4865      0.00000
     83       7.6038      0.00000
     84       7.6436      0.00000
     85       7.8798      0.00000
     86       7.8835      0.00000
     87       7.9643      0.00000
     88       8.3953      0.00000
     89       8.4185      0.00000
     90       8.5173      0.00000
     91       9.6124      0.00000
     92       9.6675      0.00000
     93       9.7224      0.00000
     94       9.7359      0.00000
     95       9.7592      0.00000
     96       9.8411      0.00000
     97      10.1424      0.00000
     98      10.2774      0.00000
     99      10.6012      0.00000
    100      10.7855      0.00000
    101      11.0137      0.00000
    102      11.0875      0.00000
    103      11.6088      0.00000
    104      11.8195      0.00000
    105      11.9442      0.00000
    106      12.1522      0.00000
    107      12.5484      0.00000
    108      12.6284      0.00000
    109      12.7745      0.00000
    110      12.8004      0.00000
    111      12.9352      0.00000
    112      13.0264      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
 -6.694  -0.000  -0.000  -0.010  -0.000  -6.791  -0.000  -0.000
 -0.000  -6.521  -0.000  -0.000  -0.010  -0.000  -6.623  -0.000
 -0.000  -0.000  -6.501  -0.000  -0.000  -0.000  -0.000  -6.604
 -0.010  -0.000  -0.000  -6.521  -0.000  -0.009  -0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.694  -0.000  -0.009  -0.000
 -6.791  -0.000  -0.000  -0.009  -0.000  -6.872  -0.000  -0.000
 -0.000  -6.623  -0.000  -0.000  -0.009  -0.000  -6.708  -0.000
 -0.000  -0.000  -6.604  -0.000  -0.000  -0.000  -0.000  -6.690
 -0.009  -0.000  -0.000  -6.623  -0.000  -0.009  -0.000  -0.000
 -0.000  -0.009  -0.000  -0.000  -6.791  -0.000  -0.009  -0.000
 -0.000   0.000  -0.059   0.000  -0.000  -0.000   0.000  -0.058
 -0.000   0.000  -0.087   0.000  -0.000  -0.000   0.000  -0.086
  0.000   0.003  -0.000  -0.000   0.001   0.000   0.004  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001  -0.000  -0.000   0.003   0.000   0.001  -0.000  -0.000
  0.000   0.007  -0.000  -0.000   0.001   0.000   0.007  -0.000
 -0.000   0.000   0.002   0.000  -0.000  -0.000   0.000   0.002
  0.001  -0.000  -0.000   0.007   0.000   0.001  -0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
 -6.690  -0.000  -0.000  -0.011  -0.000  -6.787  -0.000  -0.000
 -0.000  -6.517  -0.000  -0.000  -0.011  -0.000  -6.619  -0.000
 -0.000  -0.000  -6.498  -0.000  -0.000  -0.000  -0.000  -6.601
 -0.011  -0.000  -0.000  -6.517  -0.000  -0.011  -0.000  -0.000
 -0.000  -0.011  -0.000  -0.000  -6.690  -0.000  -0.011  -0.000
 -6.787  -0.000  -0.000  -0.011  -0.000  -6.868  -0.000  -0.000
 -0.000  -6.619  -0.000  -0.000  -0.011  -0.000  -6.705  -0.000
 -0.000  -0.000  -6.601  -0.000  -0.000  -0.000  -0.000  -6.688
 -0.011  -0.000  -0.000  -6.619  -0.000  -0.011  -0.000  -0.000
 -0.000  -0.011  -0.000  -0.000  -6.787  -0.000  -0.011  -0.000
 -0.000   0.000  -0.058   0.000  -0.000  -0.000   0.000  -0.057
 -0.000   0.000  -0.085   0.000  -0.000  -0.000   0.000  -0.084
  0.000   0.003  -0.000  -0.000   0.001   0.000   0.004  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001  -0.000  -0.000   0.003   0.000   0.001  -0.000  -0.000
  0.000   0.007  -0.000  -0.000   0.001   0.000   0.007  -0.000
 -0.000   0.000   0.002   0.000  -0.000  -0.000   0.000   0.002
  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
  2.534  -0.000   0.000  -0.258   0.000  -1.693   0.000  -0.000   0.056   0.000  -0.000   0.000   0.000  -0.000  -0.063  -0.000
 -0.000   4.558  -0.000  -0.000  -0.258   0.000  -2.637   0.000   0.000   0.071   0.000  -0.000  -0.284   0.000   0.000   0.021
  0.000  -0.000   4.456   0.000  -0.000  -0.000   0.000  -2.902  -0.000   0.000   1.036  -0.177  -0.000  -0.356   0.000  -0.000
 -0.258  -0.000   0.000   4.558  -0.000   0.071   0.000   0.000  -2.637   0.000  -0.000   0.000   0.000   0.000  -0.284  -0.000
  0.000  -0.258  -0.000  -0.000   2.534   0.000   0.056   0.000   0.000  -1.693  -0.000   0.000  -0.063   0.000   0.000   0.003
 -1.693   0.000  -0.000   0.071   0.000   2.446  -0.000  -0.000   0.076  -0.000   0.000  -0.000  -0.000   0.000   0.059   0.000
  0.000  -2.637   0.000   0.000   0.056  -0.000   2.594  -0.000  -0.000   0.076  -0.000   0.000   0.270  -0.000  -0.000  -0.019
 -0.000   0.000  -2.902   0.000   0.000  -0.000  -0.000   3.130  -0.000  -0.000  -0.829   0.085   0.000   0.402  -0.000   0.000
  0.056   0.000  -0.000  -2.637   0.000   0.076  -0.000  -0.000   2.594  -0.000  -0.000   0.000  -0.000  -0.000   0.270   0.000
  0.000   0.071   0.000   0.000  -1.693  -0.000   0.076  -0.000  -0.000   2.446   0.000  -0.000   0.059  -0.000  -0.000  -0.003
 -0.000   0.000   1.036  -0.000  -0.000   0.000  -0.000  -0.829  -0.000   0.000   2.405  -0.498  -0.000   0.193  -0.000   0.000
  0.000  -0.000  -0.177   0.000   0.000  -0.000   0.000   0.085   0.000  -0.000  -0.498   0.126   0.000  -0.075   0.000  -0.000
  0.000  -0.284  -0.000   0.000  -0.063  -0.000   0.270   0.000  -0.000   0.059  -0.000   0.000   0.255  -0.000  -0.000  -0.014
 -0.000   0.000  -0.356   0.000   0.000   0.000  -0.000   0.402  -0.000  -0.000   0.193  -0.075  -0.000   0.160   0.000   0.000
 -0.063   0.000   0.000  -0.284   0.000   0.059  -0.000  -0.000   0.270  -0.000  -0.000   0.000  -0.000   0.000   0.255   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   0.015  -0.000  -0.000   0.000   0.000  -0.022   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
  0.048  -0.000   0.000  -0.036  -0.000  -0.030   0.000  -0.000   0.022   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.019   0.000  -0.000  -0.036   0.000  -0.011  -0.000   0.000   0.024   0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000  -0.005  -0.000  -0.000  -0.000  -0.000   0.007   0.000   0.000   0.002  -0.000  -0.000   0.002   0.000   0.000
 -0.036  -0.000  -0.000   0.019  -0.000   0.024   0.000   0.000  -0.011   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
 -0.000  -0.036  -0.000  -0.000   0.048   0.000   0.022   0.000   0.000  -0.030  -0.000   0.000   0.001   0.000  -0.000  -0.000
 -0.030   0.000  -0.000   0.024   0.000   0.017  -0.000   0.000  -0.015  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.000
  0.000  -0.011  -0.000   0.000   0.022  -0.000   0.005   0.000  -0.000  -0.015  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.007   0.000   0.000   0.000   0.000  -0.008  -0.000  -0.000  -0.001  -0.000  -0.000  -0.002  -0.000   0.000
  0.022   0.000   0.000  -0.011   0.000  -0.015  -0.000  -0.000   0.005  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.024   0.000   0.000  -0.030  -0.000  -0.015  -0.000  -0.000   0.017   0.000  -0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.000   0.002   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.002   0.001  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.002   0.000   0.000   0.000  -0.000  -0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000
  0.001  -0.000   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -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)        -0.175        -0.063
    CHARGE:  cpu time      0.3838: real time      0.3838
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      2.7178: real time      2.7184
    STRESS:  cpu time      4.3513: real time      4.3521
    FORCOR:  cpu time      0.0624: real time      0.0624
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1280: real time      0.1280
    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   268.42598   268.42598   268.42598
  Ewald   37312.74624 37312.74630-44190.16825     0.00001    -0.00003     0.00001
  Hartree 39228.18928 39228.18930-38589.76581     0.00000    -0.00001     0.00000
  E(xc)    -560.64962  -560.64962  -566.55598     0.00000     0.00000    -0.00000
  Local  -78758.77559-78758.77560 80443.48831    -0.00005     0.00003    -0.00001
  n-local    31.84413    31.84413    36.39362     0.00000    -0.00000     0.00000
  augment   624.08702   624.08697   662.82816     0.00004     0.00000    -0.00000
  Kinetic  1842.60583  1842.60582  1947.21792    -0.00001     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.52673   -11.52672    11.86396    -0.00001    -0.00000     0.00000
  in kB     -33.80418   -33.80416    34.79318    -0.00002    -0.00000     0.00000
  external pressure =      -10.94 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
 -----------------------------------------------------------------------------------------------
   0.788E-06 0.679E-05 0.189E+04   0.361E-06 -.195E-06 -.189E+04   0.415E-07 0.211E-06 -.131E+01   -.129E-05 -.679E-05 -.634E-03
   -.985E-06 -.174E+00 0.189E+04   -.358E-06 0.181E+00 -.189E+04   0.713E-07 -.910E-02 -.119E+01   0.131E-05 0.411E-05 -.647E-03
   -.150E+00 0.868E-01 0.189E+04   0.157E+00 -.906E-01 -.189E+04   -.788E-02 0.455E-02 -.119E+01   0.929E-05 0.203E-05 -.640E-03
   0.150E+00 0.868E-01 0.189E+04   -.157E+00 -.906E-01 -.189E+04   0.788E-02 0.455E-02 -.119E+01   -.926E-05 0.635E-06 -.638E-03
   -.110E+01 0.636E+00 0.120E+03   0.115E+01 -.666E+00 -.121E+03   -.745E-01 0.430E-01 0.929E+00   -.341E-04 0.150E-04 -.178E-02
   0.110E+01 0.636E+00 0.120E+03   -.115E+01 -.666E+00 -.121E+03   0.745E-01 0.430E-01 0.929E+00   0.341E-04 0.187E-04 -.179E-02
   0.355E-05 -.504E-05 0.133E+03   -.662E-05 0.226E-05 -.132E+03   -.761E-07 0.166E-06 0.174E-02   0.324E-05 0.274E-05 -.187E-02
   -.403E-05 -.127E+01 0.120E+03   0.722E-05 0.133E+01 -.121E+03   0.206E-06 -.860E-01 0.929E+00   -.321E-05 -.366E-04 -.178E-02
   0.607E+02 0.350E+02 -.163E+04   -.628E+02 -.362E+02 0.163E+04   0.211E+01 0.122E+01 0.407E+00   0.338E-04 0.137E-04 -.116E-02
   -.607E+02 0.350E+02 -.163E+04   0.628E+02 -.362E+02 0.163E+04   -.211E+01 0.122E+01 0.407E+00   -.337E-04 0.127E-04 -.115E-02
   -.589E-05 -.700E+02 -.163E+04   0.618E-05 0.725E+02 0.163E+04   0.171E-06 -.244E+01 0.407E+00   -.819E-06 -.336E-04 -.115E-02
   -.121E-05 -.810E-05 -.167E+04   0.349E-06 0.242E-05 0.167E+04   -.110E-06 -.806E-06 0.109E+01   0.983E-06 0.615E-05 -.127E-02
   -.287E-05 0.165E-04 -.145E+04   0.408E-05 -.250E-04 0.148E+04   -.106E-06 0.250E-05 -.321E+02   -.946E-07 0.451E-05 -.205E-03
 -----------------------------------------------------------------------------------------------
   -.804E-07 -.989E-05 0.319E+02   -.304E-13 0.960E-15 -.909E-12   0.345E-06 0.688E-05 -.318E+02   0.208E-06 0.339E-05 -.147E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.000000     -0.000000     -1.042308
      4.15779      0.80017      8.00000         0.000000     -0.001401     -1.085636
      2.77186      3.20067      8.00000        -0.001213      0.000700     -1.085637
      5.54372      3.20067      8.00000         0.001213      0.000700     -1.085637
      5.54372      1.60033     10.26321        -0.022820      0.013175      0.672194
      2.77186      1.60033     10.26321         0.022820      0.013175      0.672194
      6.92965      4.00083     10.26321         0.000000      0.000000      1.494340
      4.15779      4.00083     10.26321         0.000000     -0.026350      0.672194
      8.25000      4.76314     12.63642        -0.022982     -0.013268      0.067675
      5.60929      4.76314     12.63642         0.022981     -0.013269      0.067676
      6.92965      2.47622     12.63642        -0.000000      0.026539      0.067675
      4.15779      2.40050     12.59890        -0.000000     -0.000000      0.180129
      1.38593      0.80017     13.76787         0.000001     -0.000002      0.405139
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000235


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.04682978 eV

  energy  without entropy=      -76.03710813  energy(sigma->0) =      -76.04196896
 d Force = 0.4681572E-02[ 0.153E-05, 0.936E-02]  d Energy = 0.4673939E-02 0.763E-05
 d Force = 0.6039939E+02[ 0.604E+02, 0.604E+02]  d Ewald  = 0.6039904E+02 0.346E-03
 


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


    POTLOK:  cpu time      2.9778: real time      2.9787


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




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


      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2962: real time      0.2963
    FEWALD:  cpu time      0.0101: real time      0.0101
    ORTHCH:  cpu time      0.3170: real time      0.3171
     LOOP+:  cpu time    113.9361: real time    113.9756


--------------------------------------- Ionic step        6  -------------------------------------------




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


    POTLOK:  cpu time      0.0895: real time      0.0895
    SETDIJ:  cpu time      2.8899: real time      2.8909
     EDDAV:  cpu time      2.2481: real time      2.2492
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3178: real time      0.3179
    MIXING:  cpu time      0.0931: real time      0.0932
    --------------------------------------------
      LOOP:  cpu time      5.6393: real time      5.6415

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4146927E-02  (-0.2071438E+00)
 number of electron     126.0000004 magnetization       0.5378630
 augmentation part       37.8198878 magnetization       0.2937041

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013702 electrons x Angstroem
 Tr[quadrupol]      -640.113402

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000031 eV
 added-field ion interaction          0.115390 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36567E-01    rms(broyden)= 0.36551E-01
  rms(prec ) = 0.36996E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.54133663
  Ewald energy   TEWEN  =     30368.05126971
  -Hartree energ DENC   =    -39799.99728897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.87314675
  PAW double counting   =     11243.87246252   -10939.58184275
  entropy T*S    EENTRO =        -0.01040236
  eigenvalues    EBANDS =      -463.53065943
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.05097595 eV

  energy without entropy =      -76.04057359  energy(sigma->0) =      -76.04577477


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




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


    POTLOK:  cpu time      0.0897: real time      0.0898
    SETDIJ:  cpu time      2.9015: real time      2.9024
     EDDAV:  cpu time      2.3531: real time      2.3542
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3082: real time      0.3083
    MIXING:  cpu time      0.0939: real time      0.0939
    --------------------------------------------
      LOOP:  cpu time      5.7472: real time      5.7493

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3261544E-02  (-0.3462494E-02)
 number of electron     126.0000004 magnetization       0.5378886
 augmentation part       37.8162816 magnetization       0.2935354

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013781 electrons x Angstroem
 Tr[quadrupol]      -640.116196

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000031 eV
 added-field ion interaction          0.116055 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18079E-01    rms(broyden)= 0.18075E-01
  rms(prec ) = 0.18958E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9967
  0.9967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.54200132
  Ewald energy   TEWEN  =     30368.05126971
  -Hartree energ DENC   =    -39799.91830001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.86126905
  PAW double counting   =     11237.72498817   -10933.39772413
  entropy T*S    EENTRO =        -0.01053018
  eigenvalues    EBANDS =      -463.63821337
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.05423749 eV

  energy without entropy =      -76.04370731  energy(sigma->0) =      -76.04897240


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




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


    POTLOK:  cpu time      0.1008: real time      0.1009
    SETDIJ:  cpu time      2.8948: real time      2.8956
     EDDAV:  cpu time      2.2852: real time      2.2859
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3080: real time      0.3081
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      5.6851: real time      5.6868

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1232580E-03  (-0.1105506E-03)
 number of electron     126.0000004 magnetization       0.5382382
 augmentation part       37.8206175 magnetization       0.2919289

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012110 electrons x Angstroem
 Tr[quadrupol]      -640.112421

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000024 eV
 added-field ion interaction          0.101981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18823E-01    rms(broyden)= 0.18822E-01
  rms(prec ) = 0.20394E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8910
  1.3500  0.4320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.52793470
  Ewald energy   TEWEN  =     30368.05126971
  -Hartree energ DENC   =    -39799.89302719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.86759943
  PAW double counting   =     11234.41091718   -10930.07246376
  entropy T*S    EENTRO =        -0.01042274
  eigenvalues    EBANDS =      -463.66692352
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.05411423 eV

  energy without entropy =      -76.04369150  energy(sigma->0) =      -76.04890287


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




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


    POTLOK:  cpu time      0.1017: real time      0.1019
    SETDIJ:  cpu time      2.8938: real time      2.8947
     EDDAV:  cpu time      2.2843: real time      2.2848
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3312: real time      0.3314
    MIXING:  cpu time      0.0972: real time      0.0973
    --------------------------------------------
      LOOP:  cpu time      5.7091: real time      5.7109

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.2884238E-03  (-0.2157045E-03)
 number of electron     126.0000004 magnetization       0.5378755
 augmentation part       37.8203011 magnetization       0.3006239

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.016145 electrons x Angstroem
 Tr[quadrupol]      -640.117660

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000043 eV
 added-field ion interaction          0.135958 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28301E-01    rms(broyden)= 0.28301E-01
  rms(prec ) = 0.34989E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  1.5170  0.5757  0.1792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.56189254
  Ewald energy   TEWEN  =     30368.05126971
  -Hartree energ DENC   =    -39799.95730025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.86538319
  PAW double counting   =     11232.72723745   -10928.37453636
  entropy T*S    EENTRO =        -0.00962639
  eigenvalues    EBANDS =      -463.64972450
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.05440266 eV

  energy without entropy =      -76.04477627  energy(sigma->0) =      -76.04958946


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1139: real time      0.1140
    SETDIJ:  cpu time      2.8995: real time      2.9000
     EDDAV:  cpu time      2.2656: real time      2.2662
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3119: real time      0.3119
    MIXING:  cpu time      0.0984: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      5.6901: real time      5.6913

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.3219890E-03  (-0.3628842E-03)
 number of electron     126.0000004 magnetization       0.5382429
 augmentation part       37.8183706 magnetization       0.2891378

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.011325 electrons x Angstroem
 Tr[quadrupol]      -640.114498

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000021 eV
 added-field ion interaction          0.095369 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18539E-01    rms(broyden)= 0.18539E-01
  rms(prec ) = 0.21913E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9303
  2.3346  0.8312  0.4237  0.1317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.52132608
  Ewald energy   TEWEN  =     30368.05126971
  -Hartree energ DENC   =    -39799.93080649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.86499527
  PAW double counting   =     11232.02511336   -10927.66532005
  entropy T*S    EENTRO =        -0.01102298
  eigenvalues    EBANDS =      -463.64063752
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.05408067 eV

  energy without entropy =      -76.04305769  energy(sigma->0) =      -76.04856918


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




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


    POTLOK:  cpu time      0.1026: real time      0.1028
    SETDIJ:  cpu time      2.9028: real time      2.9033
     EDDAV:  cpu time      2.2839: real time      2.2846
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3104: real time      0.3105
    MIXING:  cpu time      0.0992: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time      5.6997: real time      5.7012

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1651621E-03  (-0.7846156E-04)
 number of electron     126.0000004 magnetization       0.5382959
 augmentation part       37.8190922 magnetization       0.2943840

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013327 electrons x Angstroem
 Tr[quadrupol]      -640.114728

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000029 eV
 added-field ion interaction          0.112233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34504E-02    rms(broyden)= 0.34503E-02
  rms(prec ) = 0.43288E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8714
  2.3547  0.9019  0.5398  0.4308  0.1298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53818141
  Ewald energy   TEWEN  =     30368.05126971
  -Hartree energ DENC   =    -39799.90996710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.86483829
  PAW double counting   =     11230.24490050   -10925.87225942
  entropy T*S    EENTRO =        -0.01024492
  eigenvalues    EBANDS =      -463.69163594
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.05391551 eV

  energy without entropy =      -76.04367059  energy(sigma->0) =      -76.04879305


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1019: real time      0.1020
    SETDIJ:  cpu time      2.8955: real time      2.8964
     EDDAV:  cpu time      2.3109: real time      2.3115
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3066: real time      0.3073
    MIXING:  cpu time      0.0993: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      5.7150: real time      5.7173

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1440567E-04  (-0.4210862E-05)
 number of electron     126.0000004 magnetization       0.5383110
 augmentation part       37.8190897 magnetization       0.2936818

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012486 electrons x Angstroem
 Tr[quadrupol]      -640.113613

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000026 eV
 added-field ion interaction          0.105146 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18327E-02    rms(broyden)= 0.18326E-02
  rms(prec ) = 0.22640E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8430
  2.4319  0.7895  0.7895  0.5073  0.4104  0.1295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53109819
  Ewald energy   TEWEN  =     30368.05126971
  -Hartree energ DENC   =    -39799.89610749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.86584660
  PAW double counting   =     11230.12173381   -10925.74878158
  entropy T*S    EENTRO =        -0.01044636
  eigenvalues    EBANDS =      -463.69951595
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.05390110 eV

  energy without entropy =      -76.04345475  energy(sigma->0) =      -76.04867792


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.8909: real time      2.8916
     EDDAV:  cpu time      2.3154: real time      2.3159
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3210: real time      0.3210
    MIXING:  cpu time      0.1009: real time      0.1010
    --------------------------------------------
      LOOP:  cpu time      5.7293: real time      5.7307

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.6049449E-06  (-0.1107437E-05)
 number of electron     126.0000004 magnetization       0.5383300
 augmentation part       37.8192310 magnetization       0.2940359

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012891 electrons x Angstroem
 Tr[quadrupol]      -640.112627

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000028 eV
 added-field ion interaction          0.108554 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12066E-02    rms(broyden)= 0.12066E-02
  rms(prec ) = 0.15030E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8937
  2.2605  1.2635  1.2635  0.1294  0.5703  0.4340  0.3346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53450464
  Ewald energy   TEWEN  =     30368.05126971
  -Hartree energ DENC   =    -39799.86487716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.86605029
  PAW double counting   =     11230.06371618   -10925.69013064
  entropy T*S    EENTRO =        -0.01034836
  eigenvalues    EBANDS =      -463.73508710
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.05390050 eV

  energy without entropy =      -76.04355213  energy(sigma->0) =      -76.04872631


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1107
    SETDIJ:  cpu time      2.8901: real time      2.8909
     EDDAV:  cpu time      2.3295: real time      2.3306
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3060: real time      0.3060
    MIXING:  cpu time      0.1019: real time      0.1019
    --------------------------------------------
      LOOP:  cpu time      5.7389: real time      5.7409

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1087916E-05  (-0.6291927E-06)
 number of electron     126.0000004 magnetization       0.5383162
 augmentation part       37.8190832 magnetization       0.2939037

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012658 electrons x Angstroem
 Tr[quadrupol]      -640.112479

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.106600 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40650E-03    rms(broyden)= 0.40649E-03
  rms(prec ) = 0.46044E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9182
  2.3672  1.3634  1.3634  0.8092  0.1294  0.5591  0.4329  0.3210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53255143
  Ewald energy   TEWEN  =     30368.05126971
  -Hartree energ DENC   =    -39799.86375109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.86604069
  PAW double counting   =     11230.10949226   -10925.73568794
  entropy T*S    EENTRO =        -0.01038316
  eigenvalues    EBANDS =      -463.73443544
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.05390158 eV

  energy without entropy =      -76.04351843  energy(sigma->0) =      -76.04871001


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1004: real time      0.1005
    SETDIJ:  cpu time      2.8940: real time      2.8947
     EDDAV:  cpu time      1.8021: real time      1.8025
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.7973: real time      4.7985

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.6804621E-06  (-0.5436605E-07)
 number of electron     126.0000004 magnetization       0.5383162
 augmentation part       37.8190832 magnetization       0.2939037

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012689 electrons x Angstroem
 Tr[quadrupol]      -640.112566

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.106857 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53280819
  Ewald energy   TEWEN  =     30368.05126971
  -Hartree energ DENC   =    -39799.86610666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.86600819
  PAW double counting   =     11230.08030407   -10925.70621117
  entropy T*S    EENTRO =        -0.01038322
  eigenvalues    EBANDS =      -463.73259333
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.05390226 eV

  energy without entropy =      -76.04351904  energy(sigma->0) =      -76.04871065


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7644       2 -73.8065       3 -73.8065       4 -73.8065       5 -74.1317
       6 -74.1317       7 -74.3563       8 -74.1317       9 -74.3483      10 -74.3483
      11 -74.3483      12 -73.5097      13 -77.0760
 
 
 
 E-fermi :   0.0122     XC(G=0):  -5.4651     alpha+bet : -5.6398

 val. band max:       -0.0383495816   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0594987879   @ k =   0.0000   0.5000   0.0000
 fundamental gap:      0.0978483695
 Fermi energy:         0.0121696376

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7370      1.00000
      2      -9.2672      1.00000
      3      -7.7212      1.00000
      4      -7.2563      1.00000
      5      -7.1875      1.00000
      6      -7.1875      1.00000
      7      -6.8434      1.00000
      8      -6.7017      1.00000
      9      -6.7017      1.00000
     10      -6.6892      1.00000
     11      -6.2423      1.00000
     12      -6.2423      1.00000
     13      -6.2191      1.00000
     14      -5.9229      1.00000
     15      -5.9229      1.00000
     16      -5.8984      1.00000
     17      -5.5028      1.00000
     18      -5.5028      1.00000
     19      -4.5123      1.00000
     20      -4.3451      1.00000
     21      -4.2050      1.00000
     22      -4.2050      1.00000
     23      -3.9933      1.00000
     24      -3.9933      1.00000
     25      -3.9346      1.00000
     26      -3.7346      1.00000
     27      -3.7346      1.00000
     28      -3.3478      1.00000
     29      -3.3239      1.00000
     30      -3.3239      1.00000
     31      -3.2212      1.00000
     32      -3.2212      1.00000
     33      -2.9952      1.00000
     34      -2.8824      1.00000
     35      -2.8824      1.00000
     36      -2.7960      1.00000
     37      -2.5011      1.00000
     38      -2.5011      1.00000
     39      -2.3536      1.00000
     40      -1.7165      1.00000
     41      -1.6046      1.00000
     42      -1.6046      1.00000
     43      -1.4326      1.00000
     44      -1.4326      1.00000
     45      -1.2071      1.00000
     46      -1.2071      1.00000
     47      -1.0143      1.00000
     48      -0.7245      1.00000
     49      -0.7245      1.00000
     50      -0.5266      1.00000
     51      -0.4550      1.00000
     52      -0.4550      1.00000
     53      -0.4548      1.00000
     54      -0.2350      1.00000
     55      -0.2350      1.00000
     56      -0.1796      1.00000
     57      -0.0818      0.99608
     58      -0.0818      0.99608
     59      -0.0474      0.95404
     60      -0.0383      0.92348
     61      -0.0383      0.92348
     62       0.0914      0.01249
     63       0.3301      0.00000
     64       0.3301      0.00000
     65       0.3532      0.00000
     66       0.4092      0.00000
     67       0.4092      0.00000
     68       0.8744      0.00000
     69       1.3077      0.00000
     70       1.3077      0.00000
     71       1.6774      0.00000
     72       2.6064      0.00000
     73       2.6064      0.00000
     74       2.7284      0.00000
     75       2.7560      0.00000
     76       2.7560      0.00000
     77       4.2516      0.00000
     78       5.4765      0.00000
     79       5.8584      0.00000
     80       5.9465      0.00000
     81       5.9465      0.00000
     82       6.0391      0.00000
     83       6.3417      0.00000
     84       6.3417      0.00000
     85       6.5776      0.00000
     86       6.8339      0.00000
     87       7.4386      0.00000
     88       7.7321      0.00000
     89       7.7321      0.00000
     90       8.3297      0.00000
     91       8.7100      0.00000
     92       9.5073      0.00000
     93       9.7568      0.00000
     94       9.7568      0.00000
     95      10.6913      0.00000
     96      10.6913      0.00000
     97      10.8973      0.00000
     98      11.0868      0.00000
     99      11.0868      0.00000
    100      11.1417      0.00000
    101      11.2219      0.00000
    102      11.2219      0.00000
    103      11.2876      0.00000
    104      11.6063      0.00000
    105      12.0664      0.00000
    106      12.2507      0.00000
    107      12.2507      0.00000
    108      12.3179      0.00000
    109      12.5963      0.00000
    110      12.5963      0.00000
    111      12.6828      0.00000
    112      12.7415      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7036      1.00000
      2      -7.8757      1.00000
      3      -7.4392      1.00000
      4      -7.0114      1.00000
      5      -6.5564      1.00000
      6      -6.3568      1.00000
      7      -6.1119      1.00000
      8      -5.8992      1.00000
      9      -5.7511      1.00000
     10      -5.6523      1.00000
     11      -5.6147      1.00000
     12      -5.5198      1.00000
     13      -5.3831      1.00000
     14      -5.1430      1.00000
     15      -5.1285      1.00000
     16      -5.0821      1.00000
     17      -4.9880      1.00000
     18      -4.7734      1.00000
     19      -4.7590      1.00000
     20      -4.6906      1.00000
     21      -4.4258      1.00000
     22      -4.3418      1.00000
     23      -4.3070      1.00000
     24      -4.2595      1.00000
     25      -4.2309      1.00000
     26      -4.1968      1.00000
     27      -3.8533      1.00000
     28      -3.7695      1.00000
     29      -3.6726      1.00000
     30      -3.6000      1.00000
     31      -3.4202      1.00000
     32      -3.3246      1.00000
     33      -3.2375      1.00000
     34      -3.1305      1.00000
     35      -3.0938      1.00000
     36      -3.0683      1.00000
     37      -2.9939      1.00000
     38      -2.9266      1.00000
     39      -2.8575      1.00000
     40      -2.7426      1.00000
     41      -2.6379      1.00000
     42      -2.5602      1.00000
     43      -2.4732      1.00000
     44      -2.3538      1.00000
     45      -2.2509      1.00000
     46      -2.1616      1.00000
     47      -2.1002      1.00000
     48      -2.0295      1.00000
     49      -1.8818      1.00000
     50      -1.7961      1.00000
     51      -1.7400      1.00000
     52      -1.6568      1.00000
     53      -1.6188      1.00000
     54      -1.5564      1.00000
     55      -1.2376      1.00000
     56      -1.0975      1.00000
     57      -1.0712      1.00000
     58      -0.9137      1.00000
     59      -0.7160      1.00000
     60      -0.6424      1.00000
     61      -0.5833      1.00000
     62      -0.3442      1.00000
     63      -0.2825      1.00000
     64      -0.1246      0.99994
     65       0.0595      0.09034
     66       0.1968      0.00000
     67       0.4076      0.00000
     68       1.0085      0.00000
     69       1.7699      0.00000
     70       1.9883      0.00000
     71       2.0421      0.00000
     72       2.2619      0.00000
     73       3.2081      0.00000
     74       3.5275      0.00000
     75       4.6316      0.00000
     76       4.8312      0.00000
     77       5.3140      0.00000
     78       5.5250      0.00000
     79       6.7649      0.00000
     80       6.9276      0.00000
     81       7.3894      0.00000
     82       7.4665      0.00000
     83       7.6131      0.00000
     84       7.6631      0.00000
     85       7.8676      0.00000
     86       7.9227      0.00000
     87       8.0018      0.00000
     88       8.3815      0.00000
     89       8.4138      0.00000
     90       8.5090      0.00000
     91       9.5973      0.00000
     92       9.6842      0.00000
     93       9.7369      0.00000
     94       9.7425      0.00000
     95       9.7699      0.00000
     96       9.8681      0.00000
     97      10.1580      0.00000
     98      10.2762      0.00000
     99      10.6066      0.00000
    100      10.7941      0.00000
    101      11.0660      0.00000
    102      11.1301      0.00000
    103      11.6088      0.00000
    104      11.8325      0.00000
    105      11.9452      0.00000
    106      12.1511      0.00000
    107      12.5483      0.00000
    108      12.6394      0.00000
    109      12.7833      0.00000
    110      12.8100      0.00000
    111      12.9422      0.00000
    112      13.0095      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.7036      1.00000
      2      -7.8757      1.00000
      3      -7.4392      1.00000
      4      -7.0114      1.00000
      5      -6.5564      1.00000
      6      -6.3568      1.00000
      7      -6.1119      1.00000
      8      -5.8992      1.00000
      9      -5.7511      1.00000
     10      -5.6523      1.00000
     11      -5.6147      1.00000
     12      -5.5198      1.00000
     13      -5.3831      1.00000
     14      -5.1430      1.00000
     15      -5.1285      1.00000
     16      -5.0821      1.00000
     17      -4.9880      1.00000
     18      -4.7734      1.00000
     19      -4.7590      1.00000
     20      -4.6906      1.00000
     21      -4.4258      1.00000
     22      -4.3418      1.00000
     23      -4.3070      1.00000
     24      -4.2595      1.00000
     25      -4.2309      1.00000
     26      -4.1968      1.00000
     27      -3.8533      1.00000
     28      -3.7695      1.00000
     29      -3.6726      1.00000
     30      -3.6000      1.00000
     31      -3.4202      1.00000
     32      -3.3246      1.00000
     33      -3.2375      1.00000
     34      -3.1305      1.00000
     35      -3.0938      1.00000
     36      -3.0683      1.00000
     37      -2.9939      1.00000
     38      -2.9266      1.00000
     39      -2.8575      1.00000
     40      -2.7426      1.00000
     41      -2.6379      1.00000
     42      -2.5602      1.00000
     43      -2.4732      1.00000
     44      -2.3538      1.00000
     45      -2.2509      1.00000
     46      -2.1616      1.00000
     47      -2.1002      1.00000
     48      -2.0295      1.00000
     49      -1.8818      1.00000
     50      -1.7961      1.00000
     51      -1.7400      1.00000
     52      -1.6568      1.00000
     53      -1.6188      1.00000
     54      -1.5564      1.00000
     55      -1.2376      1.00000
     56      -1.0975      1.00000
     57      -1.0712      1.00000
     58      -0.9137      1.00000
     59      -0.7160      1.00000
     60      -0.6424      1.00000
     61      -0.5833      1.00000
     62      -0.3442      1.00000
     63      -0.2825      1.00000
     64      -0.1246      0.99994
     65       0.0595      0.09034
     66       0.1968      0.00000
     67       0.4076      0.00000
     68       1.0085      0.00000
     69       1.7699      0.00000
     70       1.9883      0.00000
     71       2.0421      0.00000
     72       2.2619      0.00000
     73       3.2081      0.00000
     74       3.5275      0.00000
     75       4.6316      0.00000
     76       4.8312      0.00000
     77       5.3140      0.00000
     78       5.5250      0.00000
     79       6.7649      0.00000
     80       6.9276      0.00000
     81       7.3894      0.00000
     82       7.4665      0.00000
     83       7.6131      0.00000
     84       7.6631      0.00000
     85       7.8676      0.00000
     86       7.9227      0.00000
     87       8.0018      0.00000
     88       8.3815      0.00000
     89       8.4138      0.00000
     90       8.5090      0.00000
     91       9.5973      0.00000
     92       9.6842      0.00000
     93       9.7369      0.00000
     94       9.7425      0.00000
     95       9.7699      0.00000
     96       9.8681      0.00000
     97      10.1580      0.00000
     98      10.2762      0.00000
     99      10.6066      0.00000
    100      10.7941      0.00000
    101      11.0660      0.00000
    102      11.1301      0.00000
    103      11.6088      0.00000
    104      11.8325      0.00000
    105      11.9452      0.00000
    106      12.1511      0.00000
    107      12.5483      0.00000
    108      12.6394      0.00000
    109      12.7833      0.00000
    110      12.8100      0.00000
    111      12.9422      0.00000
    112      13.0095      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.7036      1.00000
      2      -7.8757      1.00000
      3      -7.4392      1.00000
      4      -7.0114      1.00000
      5      -6.5564      1.00000
      6      -6.3568      1.00000
      7      -6.1119      1.00000
      8      -5.8992      1.00000
      9      -5.7511      1.00000
     10      -5.6523      1.00000
     11      -5.6147      1.00000
     12      -5.5198      1.00000
     13      -5.3831      1.00000
     14      -5.1430      1.00000
     15      -5.1285      1.00000
     16      -5.0821      1.00000
     17      -4.9880      1.00000
     18      -4.7734      1.00000
     19      -4.7590      1.00000
     20      -4.6906      1.00000
     21      -4.4258      1.00000
     22      -4.3418      1.00000
     23      -4.3070      1.00000
     24      -4.2595      1.00000
     25      -4.2309      1.00000
     26      -4.1968      1.00000
     27      -3.8533      1.00000
     28      -3.7695      1.00000
     29      -3.6726      1.00000
     30      -3.6000      1.00000
     31      -3.4202      1.00000
     32      -3.3246      1.00000
     33      -3.2375      1.00000
     34      -3.1305      1.00000
     35      -3.0938      1.00000
     36      -3.0683      1.00000
     37      -2.9939      1.00000
     38      -2.9266      1.00000
     39      -2.8575      1.00000
     40      -2.7426      1.00000
     41      -2.6379      1.00000
     42      -2.5602      1.00000
     43      -2.4732      1.00000
     44      -2.3538      1.00000
     45      -2.2509      1.00000
     46      -2.1616      1.00000
     47      -2.1002      1.00000
     48      -2.0295      1.00000
     49      -1.8818      1.00000
     50      -1.7961      1.00000
     51      -1.7400      1.00000
     52      -1.6568      1.00000
     53      -1.6188      1.00000
     54      -1.5564      1.00000
     55      -1.2376      1.00000
     56      -1.0975      1.00000
     57      -1.0712      1.00000
     58      -0.9137      1.00000
     59      -0.7160      1.00000
     60      -0.6424      1.00000
     61      -0.5833      1.00000
     62      -0.3442      1.00000
     63      -0.2825      1.00000
     64      -0.1246      0.99994
     65       0.0595      0.09034
     66       0.1968      0.00000
     67       0.4076      0.00000
     68       1.0085      0.00000
     69       1.7699      0.00000
     70       1.9883      0.00000
     71       2.0421      0.00000
     72       2.2619      0.00000
     73       3.2081      0.00000
     74       3.5275      0.00000
     75       4.6316      0.00000
     76       4.8312      0.00000
     77       5.3140      0.00000
     78       5.5250      0.00000
     79       6.7649      0.00000
     80       6.9276      0.00000
     81       7.3894      0.00000
     82       7.4665      0.00000
     83       7.6131      0.00000
     84       7.6631      0.00000
     85       7.8676      0.00000
     86       7.9227      0.00000
     87       8.0018      0.00000
     88       8.3815      0.00000
     89       8.4138      0.00000
     90       8.5090      0.00000
     91       9.5973      0.00000
     92       9.6842      0.00000
     93       9.7369      0.00000
     94       9.7425      0.00000
     95       9.7699      0.00000
     96       9.8681      0.00000
     97      10.1580      0.00000
     98      10.2762      0.00000
     99      10.6066      0.00000
    100      10.7941      0.00000
    101      11.0660      0.00000
    102      11.1301      0.00000
    103      11.6088      0.00000
    104      11.8325      0.00000
    105      11.9452      0.00000
    106      12.1511      0.00000
    107      12.5483      0.00000
    108      12.6394      0.00000
    109      12.7833      0.00000
    110      12.8100      0.00000
    111      12.9422      0.00000
    112      13.0095      0.00000
 Fermi energy:         0.0121696376

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7453      1.00000
      2      -9.2545      1.00000
      3      -7.7248      1.00000
      4      -7.2366      1.00000
      5      -7.1944      1.00000
      6      -7.1944      1.00000
      7      -6.8372      1.00000
      8      -6.6376      1.00000
      9      -6.6376      1.00000
     10      -6.6012      1.00000
     11      -6.2305      1.00000
     12      -6.2305      1.00000
     13      -6.2076      1.00000
     14      -5.9059      1.00000
     15      -5.9058      1.00000
     16      -5.8655      1.00000
     17      -5.4980      1.00000
     18      -5.4980      1.00000
     19      -4.5141      1.00000
     20      -4.3120      1.00000
     21      -4.2025      1.00000
     22      -4.2025      1.00000
     23      -3.9633      1.00000
     24      -3.9633      1.00000
     25      -3.9031      1.00000
     26      -3.6284      1.00000
     27      -3.6284      1.00000
     28      -3.3368      1.00000
     29      -3.3014      1.00000
     30      -3.3014      1.00000
     31      -3.2175      1.00000
     32      -3.2175      1.00000
     33      -2.9629      1.00000
     34      -2.8495      1.00000
     35      -2.8495      1.00000
     36      -2.7948      1.00000
     37      -2.4981      1.00000
     38      -2.4981      1.00000
     39      -2.3510      1.00000
     40      -1.7190      1.00000
     41      -1.5713      1.00000
     42      -1.5713      1.00000
     43      -1.3989      1.00000
     44      -1.3989      1.00000
     45      -1.1994      1.00000
     46      -1.1994      1.00000
     47      -0.9938      1.00000
     48      -0.7150      1.00000
     49      -0.7150      1.00000
     50      -0.5191      1.00000
     51      -0.4357      1.00000
     52      -0.4357      1.00000
     53      -0.4343      1.00000
     54      -0.2055      1.00000
     55      -0.2055      1.00000
     56      -0.1561      1.00000
     57      -0.0643      0.98471
     58      -0.0643      0.98471
     59      -0.0442      0.94444
     60       0.1161      0.00164
     61       0.1161      0.00164
     62       0.1510      0.00004
     63       0.3378      0.00000
     64       0.3378      0.00000
     65       0.3736      0.00000
     66       0.4319      0.00000
     67       0.4319      0.00000
     68       0.8738      0.00000
     69       1.3068      0.00000
     70       1.3068      0.00000
     71       1.6971      0.00000
     72       2.6156      0.00000
     73       2.6156      0.00000
     74       2.7530      0.00000
     75       2.7962      0.00000
     76       2.7962      0.00000
     77       4.2671      0.00000
     78       5.4710      0.00000
     79       5.8601      0.00000
     80       5.9635      0.00000
     81       5.9635      0.00000
     82       6.0497      0.00000
     83       6.3578      0.00000
     84       6.3578      0.00000
     85       6.5689      0.00000
     86       6.8753      0.00000
     87       7.4413      0.00000
     88       7.7454      0.00000
     89       7.7454      0.00000
     90       8.3189      0.00000
     91       8.7157      0.00000
     92       9.5128      0.00000
     93       9.7612      0.00000
     94       9.7612      0.00000
     95      10.7022      0.00000
     96      10.7022      0.00000
     97      10.9042      0.00000
     98      11.0959      0.00000
     99      11.0959      0.00000
    100      11.1389      0.00000
    101      11.2108      0.00000
    102      11.2108      0.00000
    103      11.2856      0.00000
    104      11.6059      0.00000
    105      12.0907      0.00000
    106      12.2362      0.00000
    107      12.2362      0.00000
    108      12.3144      0.00000
    109      12.5942      0.00000
    110      12.5942      0.00000
    111      12.6645      0.00000
    112      12.7502      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7119      1.00000
      2      -7.8739      1.00000
      3      -7.4264      1.00000
      4      -6.9985      1.00000
      5      -6.5629      1.00000
      6      -6.3568      1.00000
      7      -6.1025      1.00000
      8      -5.8755      1.00000
      9      -5.7168      1.00000
     10      -5.6367      1.00000
     11      -5.5881      1.00000
     12      -5.5063      1.00000
     13      -5.3578      1.00000
     14      -5.1008      1.00000
     15      -5.0710      1.00000
     16      -5.0066      1.00000
     17      -4.9673      1.00000
     18      -4.7588      1.00000
     19      -4.7374      1.00000
     20      -4.6825      1.00000
     21      -4.4057      1.00000
     22      -4.2928      1.00000
     23      -4.2552      1.00000
     24      -4.2093      1.00000
     25      -4.2031      1.00000
     26      -4.1882      1.00000
     27      -3.8270      1.00000
     28      -3.7502      1.00000
     29      -3.6762      1.00000
     30      -3.5843      1.00000
     31      -3.4007      1.00000
     32      -3.3148      1.00000
     33      -3.2296      1.00000
     34      -3.1266      1.00000
     35      -3.0731      1.00000
     36      -3.0498      1.00000
     37      -2.9846      1.00000
     38      -2.9084      1.00000
     39      -2.8416      1.00000
     40      -2.7290      1.00000
     41      -2.5946      1.00000
     42      -2.5206      1.00000
     43      -2.4596      1.00000
     44      -2.2994      1.00000
     45      -2.1545      1.00000
     46      -2.1246      1.00000
     47      -2.0781      1.00000
     48      -2.0020      1.00000
     49      -1.8575      1.00000
     50      -1.7800      1.00000
     51      -1.7171      1.00000
     52      -1.6473      1.00000
     53      -1.5926      1.00000
     54      -1.5424      1.00000
     55      -1.2028      1.00000
     56      -1.0672      1.00000
     57      -1.0379      1.00000
     58      -0.8887      1.00000
     59      -0.6900      1.00000
     60      -0.6198      1.00000
     61      -0.5580      1.00000
     62      -0.3199      1.00000
     63      -0.2621      1.00000
     64      -0.0931      0.99855
     65       0.1073      0.00355
     66       0.2628      0.00000
     67       0.4066      0.00000
     68       1.0089      0.00000
     69       1.7915      0.00000
     70       1.9956      0.00000
     71       2.0869      0.00000
     72       2.3029      0.00000
     73       3.2126      0.00000
     74       3.5375      0.00000
     75       4.6392      0.00000
     76       4.8428      0.00000
     77       5.3274      0.00000
     78       5.5336      0.00000
     79       6.7683      0.00000
     80       6.9262      0.00000
     81       7.4130      0.00000
     82       7.4920      0.00000
     83       7.6007      0.00000
     84       7.6672      0.00000
     85       7.8806      0.00000
     86       7.9203      0.00000
     87       7.9838      0.00000
     88       8.3955      0.00000
     89       8.4155      0.00000
     90       8.5163      0.00000
     91       9.6064      0.00000
     92       9.6895      0.00000
     93       9.7380      0.00000
     94       9.7420      0.00000
     95       9.7634      0.00000
     96       9.8661      0.00000
     97      10.1553      0.00000
     98      10.2797      0.00000
     99      10.6002      0.00000
    100      10.8005      0.00000
    101      11.0556      0.00000
    102      11.1184      0.00000
    103      11.6031      0.00000
    104      11.8394      0.00000
    105      11.9562      0.00000
    106      12.1640      0.00000
    107      12.5524      0.00000
    108      12.6433      0.00000
    109      12.7880      0.00000
    110      12.8143      0.00000
    111      12.9411      0.00000
    112      13.0209      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.7119      1.00000
      2      -7.8739      1.00000
      3      -7.4264      1.00000
      4      -6.9985      1.00000
      5      -6.5629      1.00000
      6      -6.3568      1.00000
      7      -6.1025      1.00000
      8      -5.8755      1.00000
      9      -5.7168      1.00000
     10      -5.6367      1.00000
     11      -5.5881      1.00000
     12      -5.5063      1.00000
     13      -5.3578      1.00000
     14      -5.1008      1.00000
     15      -5.0710      1.00000
     16      -5.0066      1.00000
     17      -4.9673      1.00000
     18      -4.7588      1.00000
     19      -4.7374      1.00000
     20      -4.6825      1.00000
     21      -4.4057      1.00000
     22      -4.2928      1.00000
     23      -4.2552      1.00000
     24      -4.2093      1.00000
     25      -4.2031      1.00000
     26      -4.1882      1.00000
     27      -3.8270      1.00000
     28      -3.7502      1.00000
     29      -3.6762      1.00000
     30      -3.5843      1.00000
     31      -3.4007      1.00000
     32      -3.3148      1.00000
     33      -3.2296      1.00000
     34      -3.1266      1.00000
     35      -3.0731      1.00000
     36      -3.0498      1.00000
     37      -2.9846      1.00000
     38      -2.9084      1.00000
     39      -2.8416      1.00000
     40      -2.7290      1.00000
     41      -2.5946      1.00000
     42      -2.5206      1.00000
     43      -2.4596      1.00000
     44      -2.2994      1.00000
     45      -2.1545      1.00000
     46      -2.1246      1.00000
     47      -2.0781      1.00000
     48      -2.0020      1.00000
     49      -1.8575      1.00000
     50      -1.7800      1.00000
     51      -1.7171      1.00000
     52      -1.6473      1.00000
     53      -1.5926      1.00000
     54      -1.5424      1.00000
     55      -1.2028      1.00000
     56      -1.0672      1.00000
     57      -1.0379      1.00000
     58      -0.8887      1.00000
     59      -0.6900      1.00000
     60      -0.6198      1.00000
     61      -0.5580      1.00000
     62      -0.3199      1.00000
     63      -0.2621      1.00000
     64      -0.0931      0.99855
     65       0.1073      0.00355
     66       0.2628      0.00000
     67       0.4066      0.00000
     68       1.0089      0.00000
     69       1.7915      0.00000
     70       1.9956      0.00000
     71       2.0869      0.00000
     72       2.3029      0.00000
     73       3.2126      0.00000
     74       3.5375      0.00000
     75       4.6392      0.00000
     76       4.8428      0.00000
     77       5.3274      0.00000
     78       5.5336      0.00000
     79       6.7683      0.00000
     80       6.9262      0.00000
     81       7.4130      0.00000
     82       7.4920      0.00000
     83       7.6007      0.00000
     84       7.6672      0.00000
     85       7.8806      0.00000
     86       7.9203      0.00000
     87       7.9838      0.00000
     88       8.3955      0.00000
     89       8.4155      0.00000
     90       8.5163      0.00000
     91       9.6064      0.00000
     92       9.6895      0.00000
     93       9.7380      0.00000
     94       9.7420      0.00000
     95       9.7634      0.00000
     96       9.8661      0.00000
     97      10.1553      0.00000
     98      10.2797      0.00000
     99      10.6002      0.00000
    100      10.8005      0.00000
    101      11.0556      0.00000
    102      11.1184      0.00000
    103      11.6031      0.00000
    104      11.8394      0.00000
    105      11.9562      0.00000
    106      12.1640      0.00000
    107      12.5524      0.00000
    108      12.6433      0.00000
    109      12.7880      0.00000
    110      12.8143      0.00000
    111      12.9411      0.00000
    112      13.0209      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.7119      1.00000
      2      -7.8739      1.00000
      3      -7.4264      1.00000
      4      -6.9985      1.00000
      5      -6.5629      1.00000
      6      -6.3568      1.00000
      7      -6.1025      1.00000
      8      -5.8755      1.00000
      9      -5.7168      1.00000
     10      -5.6367      1.00000
     11      -5.5881      1.00000
     12      -5.5063      1.00000
     13      -5.3578      1.00000
     14      -5.1008      1.00000
     15      -5.0710      1.00000
     16      -5.0066      1.00000
     17      -4.9673      1.00000
     18      -4.7588      1.00000
     19      -4.7374      1.00000
     20      -4.6825      1.00000
     21      -4.4057      1.00000
     22      -4.2928      1.00000
     23      -4.2552      1.00000
     24      -4.2093      1.00000
     25      -4.2031      1.00000
     26      -4.1882      1.00000
     27      -3.8270      1.00000
     28      -3.7502      1.00000
     29      -3.6762      1.00000
     30      -3.5843      1.00000
     31      -3.4007      1.00000
     32      -3.3148      1.00000
     33      -3.2296      1.00000
     34      -3.1266      1.00000
     35      -3.0731      1.00000
     36      -3.0498      1.00000
     37      -2.9846      1.00000
     38      -2.9084      1.00000
     39      -2.8416      1.00000
     40      -2.7290      1.00000
     41      -2.5946      1.00000
     42      -2.5206      1.00000
     43      -2.4596      1.00000
     44      -2.2994      1.00000
     45      -2.1545      1.00000
     46      -2.1246      1.00000
     47      -2.0781      1.00000
     48      -2.0020      1.00000
     49      -1.8575      1.00000
     50      -1.7800      1.00000
     51      -1.7171      1.00000
     52      -1.6473      1.00000
     53      -1.5926      1.00000
     54      -1.5424      1.00000
     55      -1.2028      1.00000
     56      -1.0672      1.00000
     57      -1.0379      1.00000
     58      -0.8887      1.00000
     59      -0.6900      1.00000
     60      -0.6198      1.00000
     61      -0.5580      1.00000
     62      -0.3199      1.00000
     63      -0.2621      1.00000
     64      -0.0931      0.99855
     65       0.1073      0.00355
     66       0.2628      0.00000
     67       0.4066      0.00000
     68       1.0089      0.00000
     69       1.7915      0.00000
     70       1.9956      0.00000
     71       2.0869      0.00000
     72       2.3029      0.00000
     73       3.2126      0.00000
     74       3.5375      0.00000
     75       4.6392      0.00000
     76       4.8428      0.00000
     77       5.3274      0.00000
     78       5.5336      0.00000
     79       6.7683      0.00000
     80       6.9262      0.00000
     81       7.4130      0.00000
     82       7.4920      0.00000
     83       7.6007      0.00000
     84       7.6672      0.00000
     85       7.8806      0.00000
     86       7.9203      0.00000
     87       7.9838      0.00000
     88       8.3955      0.00000
     89       8.4155      0.00000
     90       8.5163      0.00000
     91       9.6064      0.00000
     92       9.6895      0.00000
     93       9.7380      0.00000
     94       9.7420      0.00000
     95       9.7634      0.00000
     96       9.8661      0.00000
     97      10.1553      0.00000
     98      10.2797      0.00000
     99      10.6002      0.00000
    100      10.8005      0.00000
    101      11.0556      0.00000
    102      11.1184      0.00000
    103      11.6031      0.00000
    104      11.8394      0.00000
    105      11.9562      0.00000
    106      12.1640      0.00000
    107      12.5524      0.00000
    108      12.6433      0.00000
    109      12.7880      0.00000
    110      12.8143      0.00000
    111      12.9411      0.00000
    112      13.0209      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
 -6.694  -0.000  -0.000  -0.010  -0.000  -6.791  -0.000  -0.000
 -0.000  -6.521  -0.000  -0.000  -0.010  -0.000  -6.623  -0.000
 -0.000  -0.000  -6.502  -0.000  -0.000  -0.000  -0.000  -6.604
 -0.010  -0.000  -0.000  -6.521  -0.000  -0.009  -0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.694  -0.000  -0.009  -0.000
 -6.791  -0.000  -0.000  -0.009  -0.000  -6.872  -0.000  -0.000
 -0.000  -6.623  -0.000  -0.000  -0.009  -0.000  -6.709  -0.000
 -0.000  -0.000  -6.604  -0.000  -0.000  -0.000  -0.000  -6.691
 -0.009  -0.000  -0.000  -6.623  -0.000  -0.009  -0.000  -0.000
 -0.000  -0.009  -0.000  -0.000  -6.791  -0.000  -0.009  -0.000
 -0.000   0.000  -0.059   0.000  -0.000  -0.000   0.000  -0.058
 -0.000   0.000  -0.087   0.000  -0.000  -0.000   0.000  -0.085
  0.000   0.003   0.000  -0.000   0.001   0.000   0.004   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000  -0.000   0.003   0.000   0.001  -0.000  -0.000
  0.000   0.007   0.000  -0.000   0.001   0.000   0.007   0.000
 -0.000  -0.000   0.002   0.000  -0.000  -0.000  -0.000   0.002
  0.001  -0.000  -0.000   0.007   0.000   0.001  -0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
 -6.690  -0.000  -0.000  -0.011  -0.000  -6.787  -0.000  -0.000
 -0.000  -6.518  -0.000  -0.000  -0.011  -0.000  -6.620  -0.000
 -0.000  -0.000  -6.499  -0.000  -0.000  -0.000  -0.000  -6.602
 -0.011  -0.000  -0.000  -6.518  -0.000  -0.011  -0.000  -0.000
 -0.000  -0.011  -0.000  -0.000  -6.690  -0.000  -0.011  -0.000
 -6.787  -0.000  -0.000  -0.011  -0.000  -6.868  -0.000  -0.000
 -0.000  -6.620  -0.000  -0.000  -0.011  -0.000  -6.706  -0.000
 -0.000  -0.000  -6.602  -0.000  -0.000  -0.000  -0.000  -6.688
 -0.011  -0.000  -0.000  -6.620  -0.000  -0.011  -0.000  -0.000
 -0.000  -0.011  -0.000  -0.000  -6.787  -0.000  -0.011  -0.000
 -0.000   0.000  -0.058   0.000  -0.000  -0.000   0.000  -0.057
 -0.000   0.000  -0.085   0.000  -0.000  -0.000   0.000  -0.084
  0.000   0.003   0.000  -0.000   0.001   0.000   0.004   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000  -0.000   0.003   0.000   0.001  -0.000  -0.000
  0.000   0.007   0.000  -0.000   0.001   0.000   0.007   0.000
 -0.000  -0.000   0.002   0.000  -0.000  -0.000  -0.000   0.002
  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
  2.533  -0.000   0.000  -0.257  -0.000  -1.693   0.000  -0.000   0.055   0.000   0.000  -0.000   0.000  -0.000  -0.063  -0.000
 -0.000   4.565  -0.000   0.000  -0.257  -0.000  -2.642   0.000  -0.000   0.069  -0.000   0.000  -0.284   0.000   0.000   0.021
  0.000  -0.000   4.450   0.000   0.000  -0.000   0.000  -2.897  -0.000  -0.000   1.034  -0.177   0.000  -0.356   0.000  -0.000
 -0.257   0.000   0.000   4.565  -0.000   0.069  -0.000  -0.000  -2.642   0.000  -0.000   0.000   0.000   0.000  -0.284   0.000
 -0.000  -0.257   0.000  -0.000   2.533   0.000   0.055  -0.000   0.000  -1.693   0.000  -0.000  -0.063   0.000   0.000   0.003
 -1.693  -0.000  -0.000   0.069   0.000   2.446   0.000   0.000   0.077  -0.000  -0.000   0.000  -0.000   0.000   0.059   0.000
  0.000  -2.642   0.000  -0.000   0.055   0.000   2.598  -0.000   0.000   0.077  -0.000   0.000   0.271  -0.000  -0.000  -0.019
 -0.000   0.000  -2.897  -0.000  -0.000   0.000  -0.000   3.127   0.000  -0.000  -0.828   0.085  -0.000   0.402  -0.000  -0.000
  0.055  -0.000  -0.000  -2.642   0.000   0.077   0.000   0.000   2.598  -0.000  -0.000   0.000  -0.000  -0.000   0.271  -0.000
  0.000   0.069  -0.000   0.000  -1.693  -0.000   0.077  -0.000  -0.000   2.446  -0.000   0.000   0.059  -0.000  -0.000  -0.003
  0.000  -0.000   1.034  -0.000   0.000  -0.000  -0.000  -0.828  -0.000  -0.000   2.405  -0.498  -0.000   0.193   0.000   0.000
 -0.000   0.000  -0.177   0.000  -0.000   0.000   0.000   0.085   0.000   0.000  -0.498   0.126   0.000  -0.075  -0.000   0.000
  0.000  -0.284   0.000   0.000  -0.063  -0.000   0.271  -0.000  -0.000   0.059  -0.000   0.000   0.255  -0.000  -0.000  -0.014
 -0.000   0.000  -0.356   0.000   0.000   0.000  -0.000   0.402  -0.000  -0.000   0.193  -0.075  -0.000   0.160  -0.000  -0.000
 -0.063   0.000   0.000  -0.284   0.000   0.059  -0.000  -0.000   0.271  -0.000   0.000  -0.000  -0.000  -0.000   0.255   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   0.015  -0.000   0.000   0.000   0.000  -0.022   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
  0.049   0.000  -0.000  -0.035   0.000  -0.030  -0.000  -0.000   0.021  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.000   0.018   0.000   0.000  -0.035  -0.000  -0.010  -0.000  -0.000   0.023   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.006  -0.000  -0.000  -0.000  -0.000   0.007   0.000   0.000   0.002  -0.000  -0.000   0.002  -0.000   0.000
 -0.035   0.000  -0.000   0.018   0.000   0.023  -0.000   0.000  -0.010   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.035  -0.000   0.000   0.049  -0.000   0.021   0.000  -0.000  -0.030   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.030  -0.000  -0.000   0.023  -0.000   0.018   0.000   0.000  -0.014   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000
 -0.000  -0.010  -0.000  -0.000   0.021   0.000   0.005   0.000   0.000  -0.014   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.007   0.000   0.000   0.000   0.000  -0.008  -0.000  -0.000  -0.001  -0.000   0.000  -0.002   0.000   0.000
  0.021  -0.000   0.000  -0.010  -0.000  -0.014   0.000  -0.000   0.005  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.023   0.000   0.000  -0.030   0.000  -0.014  -0.000  -0.000   0.018  -0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000   0.002   0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.002   0.001   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.002   0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000   0.000
  0.001   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -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)        -0.090        -0.043
    CHARGE:  cpu time      0.3790: real time      0.3791
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      2.7184: real time      2.7188
    STRESS:  cpu time      4.3792: real time      4.3799
    FORCOR:  cpu time      0.0616: real time      0.0615
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1126: real time      0.1127
    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   268.42598   268.42598   268.42598
  Ewald   37244.28440 37244.28443-44120.53096    -0.00000    -0.00000     0.00000
  Hartree 39161.20108 39161.20109-38522.53728    -0.00000     0.00000     0.00000
  E(xc)    -560.56684  -560.56684  -566.48293     0.00000     0.00000     0.00000
  Local  -78623.08570-78623.08568 80306.48618    -0.00004     0.00000    -0.00001
  n-local    31.56447    31.56447    35.70300     0.00000    -0.00000    -0.00000
  augment   624.02870   624.02866   663.03207     0.00004    -0.00000    -0.00000
  Kinetic  1842.29170  1842.29170  1947.26977    -0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.85621   -11.85620    11.36583    -0.00001    -0.00000     0.00000
  in kB     -34.77045   -34.77043    33.33232    -0.00002    -0.00000     0.00000
  external pressure =      -12.07 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
 -----------------------------------------------------------------------------------------------
   0.374E-06 0.239E-05 0.188E+04   0.395E-06 -.225E-06 -.188E+04   0.337E-06 -.383E-06 -.131E+01   -.110E-05 -.204E-05 -.105E-02
   -.118E-05 -.183E+00 0.188E+04   -.393E-06 0.192E+00 -.188E+04   -.183E-06 -.103E-01 -.119E+01   0.125E-05 -.158E-03 -.432E-03
   -.158E+00 0.914E-01 0.188E+04   0.166E+00 -.959E-01 -.188E+04   -.891E-02 0.514E-02 -.119E+01   -.135E-03 0.807E-04 -.429E-03
   0.158E+00 0.914E-01 0.188E+04   -.166E+00 -.959E-01 -.188E+04   0.891E-02 0.514E-02 -.119E+01   0.135E-03 0.793E-04 -.429E-03
   -.103E+01 0.597E+00 0.119E+03   0.108E+01 -.626E+00 -.120E+03   -.773E-01 0.446E-01 0.977E+00   0.148E-02 -.856E-03 -.502E-03
   0.103E+01 0.597E+00 0.119E+03   -.108E+01 -.626E+00 -.120E+03   0.773E-01 0.446E-01 0.977E+00   -.148E-02 -.857E-03 -.502E-03
   0.740E-05 -.819E-05 0.132E+03   -.696E-05 0.675E-05 -.131E+03   0.329E-07 0.552E-06 0.583E-01   -.407E-06 0.768E-06 0.122E-02
   -.775E-05 -.119E+01 0.119E+03   0.716E-05 0.125E+01 -.120E+03   0.782E-07 -.892E-01 0.977E+00   0.514E-06 0.171E-02 -.500E-03
   0.595E+02 0.343E+02 -.162E+04   -.616E+02 -.356E+02 0.162E+04   0.215E+01 0.124E+01 0.409E+00   -.863E-03 -.501E-03 0.250E-04
   -.595E+02 0.343E+02 -.162E+04   0.616E+02 -.356E+02 0.162E+04   -.215E+01 0.124E+01 0.409E+00   0.864E-03 -.504E-03 0.259E-04
   -.476E-05 -.687E+02 -.162E+04   0.580E-05 0.711E+02 0.162E+04   0.261E-06 -.248E+01 0.409E+00   -.166E-05 0.100E-02 0.281E-04
   -.134E-06 0.176E-05 -.167E+04   -.196E-05 -.422E-05 0.167E+04   -.383E-08 -.144E-05 0.105E+01   0.194E-05 0.352E-05 0.447E-04
   0.275E-05 -.532E-05 -.145E+04   -.367E-05 0.213E-05 0.148E+04   0.945E-06 -.148E-05 -.320E+02   0.766E-06 0.416E-05 0.739E-03
 -----------------------------------------------------------------------------------------------
   -.675E-05 -.792E-05 0.316E+02   0.936E-14 -.819E-14 0.682E-12   0.410E-05 0.315E-05 -.316E+02   0.265E-05 0.834E-05 -.177E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000000     -0.000001     -1.042420
      4.15779      0.80017      8.00000        -0.000001     -0.001358     -1.086313
      2.77186      3.20067      8.00000        -0.001176      0.000680     -1.086312
      5.54372      3.20067      8.00000         0.001176      0.000680     -1.086311
      5.54372      1.60033     10.26321        -0.025758      0.014872      0.717825
      2.77186      1.60033     10.26321         0.025759      0.014872      0.717826
      6.92965      4.00083     10.26321         0.000000     -0.000000      1.530504
      4.15779      4.00083     10.26321         0.000000     -0.029744      0.717827
      8.24937      4.76278     12.64328         0.024313      0.014037      0.063165
      5.60992      4.76278     12.64328        -0.024313      0.014036      0.063165
      6.92965      2.47695     12.64328        -0.000000     -0.028072      0.063166
      4.15779      2.40050     12.60822        -0.000000     -0.000001      0.119257
      1.38593      0.80017     13.78009         0.000001     -0.000001      0.308620
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000004     -0.002355


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.05390226 eV

  energy  without entropy=      -76.04351904  energy(sigma->0) =      -76.04871065
 d Force = 0.7098310E-02[ 0.612E-02, 0.808E-02]  d Energy = 0.7072487E-02 0.258E-04
 d Force = 0.6728638E+02[ 0.672E+02, 0.673E+02]  d Ewald  = 0.6728639E+02-0.122E-04
 


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


    POTLOK:  cpu time      2.9748: real time      2.9761


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.007072  1 .order   -0.007098   -0.008077   -0.006119
  (g-gl).g = 0.995E-02      g.g   = 0.615E-02  gl.gl    = 0.100E+00
 g(Force)  = 0.615E-02   g(Stress)= 0.000E+00 ortho     = 0.392E-05
 gamma     =   0.09941
 trial     =   1.31346
 opt step  =   5.25384  (harmonic =   5.41931) maximal distance =0.04886140
 next E    =   -76.063493   (d E  =  -0.01666)


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


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.2925: real time      0.2927
    FEWALD:  cpu time      0.0101: real time      0.0101
    ORTHCH:  cpu time      0.3159: real time      0.3159
     LOOP+:  cpu time     70.4211: real time     70.4439


--------------------------------------- Ionic step        7  -------------------------------------------




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


    POTLOK:  cpu time      0.0899: real time      0.0900
    SETDIJ:  cpu time      2.9082: real time      2.9088
     EDDAV:  cpu time      2.2385: real time      2.2390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3098: real time      0.3098
    MIXING:  cpu time      0.0939: real time      0.0939
    --------------------------------------------
      LOOP:  cpu time      5.6411: real time      5.6424

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1657375E-01  (-0.1861479E+01)
 number of electron     126.0000010 magnetization       0.5390615
 augmentation part       37.8244244 magnetization       0.2916193

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.012653 electrons x Angstroem
 Tr[quadrupol]      -639.847964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000027 eV
 added-field ion interaction          0.111235 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10809E+00    rms(broyden)= 0.10804E+00
  rms(prec ) = 0.10948E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.53718633
  Ewald energy   TEWEN  =     30166.65148110
  -Hartree energ DENC   =    -39600.44738266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.68119188
  PAW double counting   =     11230.07510033   -10925.70094934
  entropy T*S    EENTRO =        -0.01303946
  eigenvalues    EBANDS =      -461.55191797
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.03732783 eV

  energy without entropy =      -76.02428838  energy(sigma->0) =      -76.03080810


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




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


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9075: real time      2.9084
     EDDAV:  cpu time      2.3131: real time      2.3137
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3071: real time      0.3072
    MIXING:  cpu time      0.0946: real time      0.0946
    --------------------------------------------
      LOOP:  cpu time      5.7234: real time      5.7252

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.2986784E-01  (-0.3126743E-01)
 number of electron     126.0000010 magnetization       0.5381691
 augmentation part       37.8154375 magnetization       0.2978731

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014680 electrons x Angstroem
 Tr[quadrupol]      -639.858281

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000036 eV
 added-field ion interaction          0.129056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54894E-01    rms(broyden)= 0.54880E-01
  rms(prec ) = 0.60375E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8950
  0.8950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.55499853
  Ewald energy   TEWEN  =     30166.65148110
  -Hartree energ DENC   =    -39600.14572671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.64152129
  PAW double counting   =     11214.72851641   -10910.24982745
  entropy T*S    EENTRO =        -0.01265431
  eigenvalues    EBANDS =      -461.96650648
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06719567 eV

  energy without entropy =      -76.05454136  energy(sigma->0) =      -76.06086852


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




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


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9089: real time      2.9100
     EDDAV:  cpu time      2.3051: real time      2.3056
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3069: real time      0.3069
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      5.7175: real time      5.7192

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.9981085E-02  (-0.4782754E-02)
 number of electron     126.0000010 magnetization       0.5404878
 augmentation part       37.8211203 magnetization       0.2173042

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.003973 electrons x Angstroem
 Tr[quadrupol]      -639.832671

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction         -0.034925 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17882E+00    rms(broyden)= 0.17882E+00
  rms(prec ) = 0.21104E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5461
  1.0069  0.0853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.39105025
  Ewald energy   TEWEN  =     30166.65148110
  -Hartree energ DENC   =    -39599.94425684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.66461018
  PAW double counting   =     11205.74126384   -10901.23370984
  entropy T*S    EENTRO =        -0.01740798
  eigenvalues    EBANDS =      -462.06120942
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.07717675 eV

  energy without entropy =      -76.05976878  energy(sigma->0) =      -76.06847277


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




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


    POTLOK:  cpu time      0.1017: real time      0.1018
    SETDIJ:  cpu time      2.9095: real time      2.9101
     EDDAV:  cpu time      2.2984: real time      2.2990
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3286: real time      0.3286
    MIXING:  cpu time      0.0961: real time      0.0961
    --------------------------------------------
      LOOP:  cpu time      5.7351: real time      5.7365

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1139885E-01  (-0.3285036E-02)
 number of electron     126.0000010 magnetization       0.5409237
 augmentation part       37.8257165 magnetization       0.2894785

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008312 electrons x Angstroem
 Tr[quadrupol]      -639.843012

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.073068 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44783E-01    rms(broyden)= 0.44782E-01
  rms(prec ) = 0.48189E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6813
  1.4149  0.5206  0.1086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49903425
  Ewald energy   TEWEN  =     30166.65148110
  -Hartree energ DENC   =    -39600.05779647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.66413164
  PAW double counting   =     11203.57223077   -10899.05130815
  entropy T*S    EENTRO =        -0.01252464
  eigenvalues    EBANDS =      -462.06202836
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06577791 eV

  energy without entropy =      -76.05325327  energy(sigma->0) =      -76.05951559


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1128: real time      0.1129
    SETDIJ:  cpu time      2.9041: real time      2.9051
     EDDAV:  cpu time      2.3964: real time      2.3976
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3075: real time      0.3076
    MIXING:  cpu time      0.0971: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time      5.8187: real time      5.8210

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1814926E-02  (-0.4373189E-03)
 number of electron     126.0000010 magnetization       0.5417924
 augmentation part       37.8207619 magnetization       0.2893279

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010120 electrons x Angstroem
 Tr[quadrupol]      -639.851943

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.088969 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27299E-01    rms(broyden)= 0.27297E-01
  rms(prec ) = 0.28666E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8484
  2.0857  0.7917  0.4078  0.1085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51492960
  Ewald energy   TEWEN  =     30166.65148110
  -Hartree energ DENC   =    -39600.15880944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.65340260
  PAW double counting   =     11197.28948033   -10892.71993124
  entropy T*S    EENTRO =        -0.01367473
  eigenvalues    EBANDS =      -462.01184315
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06396298 eV

  energy without entropy =      -76.05028825  energy(sigma->0) =      -76.05712561


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1014: real time      0.1015
    SETDIJ:  cpu time      2.9063: real time      2.9078
     EDDAV:  cpu time      2.3635: real time      2.3641
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3070: real time      0.3072
    MIXING:  cpu time      0.0982: real time      0.0983
    --------------------------------------------
      LOOP:  cpu time      5.7774: real time      5.7798

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.5136845E-04  (-0.2405993E-03)
 number of electron     126.0000010 magnetization       0.5419904
 augmentation part       37.8217224 magnetization       0.2913018

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008329 electrons x Angstroem
 Tr[quadrupol]      -639.849748

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.073219 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16372E-01    rms(broyden)= 0.16372E-01
  rms(prec ) = 0.18759E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8646
  2.4265  0.8715  0.1087  0.4873  0.4289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49918582
  Ewald energy   TEWEN  =     30166.65148110
  -Hartree energ DENC   =    -39600.12086141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.65414655
  PAW double counting   =     11191.13702974   -10886.52968471
  entropy T*S    EENTRO =        -0.01294343
  eigenvalues    EBANDS =      -462.07326722
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06391161 eV

  energy without entropy =      -76.05096818  energy(sigma->0) =      -76.05743989


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




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


    POTLOK:  cpu time      0.1001: real time      0.1002
    SETDIJ:  cpu time      2.9037: real time      2.9044
     EDDAV:  cpu time      2.3498: real time      2.3503
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3057: real time      0.3057
    MIXING:  cpu time      0.0996: real time      0.0997
    --------------------------------------------
      LOOP:  cpu time      5.7598: real time      5.7611

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1333734E-03  (-0.4151381E-04)
 number of electron     126.0000010 magnetization       0.5421587
 augmentation part       37.8232644 magnetization       0.2932778

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009929 electrons x Angstroem
 Tr[quadrupol]      -639.843881

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.087282 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77583E-02    rms(broyden)= 0.77583E-02
  rms(prec ) = 0.82553E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  2.3387  0.8269  0.1087  0.6606  0.4603  0.3785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51324393
  Ewald energy   TEWEN  =     30166.65148110
  -Hartree energ DENC   =    -39599.97891462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.65807968
  PAW double counting   =     11189.73812071   -10885.12320221
  entropy T*S    EENTRO =        -0.01277051
  eigenvalues    EBANDS =      -462.24081827
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06377824 eV

  energy without entropy =      -76.05100773  energy(sigma->0) =      -76.05739298


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9093: real time      2.9102
     EDDAV:  cpu time      2.3167: real time      2.3173
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3220: real time      0.3220
    MIXING:  cpu time      0.1006: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time      5.7498: real time      5.7513

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.2862672E-04  (-0.1525292E-04)
 number of electron     126.0000010 magnetization       0.5424159
 augmentation part       37.8223819 magnetization       0.2918546

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008246 electrons x Angstroem
 Tr[quadrupol]      -639.844079

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.072493 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10396E-01    rms(broyden)= 0.10396E-01
  rms(prec ) = 0.12576E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8558
  2.4185  1.1183  1.1183  0.1087  0.5122  0.4184  0.2964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49845969
  Ewald energy   TEWEN  =     30166.65148110
  -Hartree energ DENC   =    -39600.02376594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.65947697
  PAW double counting   =     11189.98384797   -10885.36862355
  entropy T*S    EENTRO =        -0.01316975
  eigenvalues    EBANDS =      -462.18251531
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06380686 eV

  energy without entropy =      -76.05063711  energy(sigma->0) =      -76.05722199


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.9024: real time      2.9030
     EDDAV:  cpu time      2.3141: real time      2.3146
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3147: real time      0.3147
    MIXING:  cpu time      0.1017: real time      0.1017
    --------------------------------------------
      LOOP:  cpu time      5.7444: real time      5.7457

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.5721321E-04  (-0.9680881E-05)
 number of electron     126.0000010 magnetization       0.5427127
 augmentation part       37.8224949 magnetization       0.2946875

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009488 electrons x Angstroem
 Tr[quadrupol]      -639.843147

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.083409 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26654E-02    rms(broyden)= 0.26654E-02
  rms(prec ) = 0.27878E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8811
  2.3758  1.3137  1.3137  0.7503  0.1087  0.4745  0.4257  0.2864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50937253
  Ewald energy   TEWEN  =     30166.65148110
  -Hartree energ DENC   =    -39599.99400372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.66002066
  PAW double counting   =     11190.03250102   -10885.41510955
  entropy T*S    EENTRO =        -0.01277604
  eigenvalues    EBANDS =      -462.22623760
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06374965 eV

  energy without entropy =      -76.05097361  energy(sigma->0) =      -76.05736163


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1023: real time      0.1024
    SETDIJ:  cpu time      2.9025: real time      2.9035
     EDDAV:  cpu time      2.3460: real time      2.3465
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3082: real time      0.3084
    MIXING:  cpu time      0.1036: real time      0.1036
    --------------------------------------------
      LOOP:  cpu time      5.7634: real time      5.7652

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1384733E-04  (-0.1693900E-05)
 number of electron     126.0000010 magnetization       0.5429943
 augmentation part       37.8223343 magnetization       0.2945576

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009160 electrons x Angstroem
 Tr[quadrupol]      -639.843762

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.080524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30536E-02    rms(broyden)= 0.30536E-02
  rms(prec ) = 0.34644E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8882
  2.4834  1.4320  1.4320  0.9062  0.1087  0.4621  0.4621  0.4216  0.2853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50648845
  Ewald energy   TEWEN  =     30166.65148110
  -Hartree energ DENC   =    -39600.01729055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.65999972
  PAW double counting   =     11190.13053945   -10885.51307872
  entropy T*S    EENTRO =        -0.01289423
  eigenvalues    EBANDS =      -462.19998298
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06373580 eV

  energy without entropy =      -76.05084158  energy(sigma->0) =      -76.05728869


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1015: real time      0.1016
    SETDIJ:  cpu time      2.8995: real time      2.9008
     EDDAV:  cpu time      2.2061: real time      2.2067
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3064: real time      0.3064
    MIXING:  cpu time      0.1049: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time      5.6192: real time      5.6212

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1153925E-04  (-0.3392006E-06)
 number of electron     126.0000010 magnetization       0.5433020
 augmentation part       37.8223786 magnetization       0.2951246

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009147 electrons x Angstroem
 Tr[quadrupol]      -639.843493

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.080415 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18586E-02    rms(broyden)= 0.18586E-02
  rms(prec ) = 0.21676E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9045
  2.5398  1.5473  1.5473  1.0089  0.1087  0.5859  0.5859  0.2879  0.4168  0.4168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50637899
  Ewald energy   TEWEN  =     30166.65148110
  -Hartree energ DENC   =    -39600.01170747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.66014518
  PAW double counting   =     11190.10696758   -10885.48892002
  entropy T*S    EENTRO =        -0.01284460
  eigenvalues    EBANDS =      -462.20622698
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06372426 eV

  energy without entropy =      -76.05087966  energy(sigma->0) =      -76.05730196


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1018: real time      0.1019
    SETDIJ:  cpu time      2.8997: real time      2.9002
     EDDAV:  cpu time      1.8288: real time      1.8292
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8311: real time      4.8322

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) : 0.9731448E-06  (-0.7608419E-07)
 number of electron     126.0000010 magnetization       0.5433020
 augmentation part       37.8223786 magnetization       0.2951246

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009106 electrons x Angstroem
 Tr[quadrupol]      -639.843459

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.080052 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50601586
  Ewald energy   TEWEN  =     30166.65148110
  -Hartree energ DENC   =    -39600.01311746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.66019358
  PAW double counting   =     11190.16620210   -10885.54819148
  entropy T*S    EENTRO =        -0.01283816
  eigenvalues    EBANDS =      -462.20447078
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06372329 eV

  energy without entropy =      -76.05088513  energy(sigma->0) =      -76.05730421


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7712       2 -73.8099       3 -73.8099       4 -73.8099       5 -74.1252
       6 -74.1252       7 -74.3533       8 -74.1252       9 -74.3445      10 -74.3445
      11 -74.3445      12 -73.5041      13 -77.0340
 
 
 
 E-fermi :   0.0098     XC(G=0):  -5.4571     alpha+bet : -5.6400

 val. band max:       -0.0342781270   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0500518603   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0843299873
 Fermi energy:         0.0097527910

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6418      1.00000
      2      -9.2416      1.00000
      3      -7.7104      1.00000
      4      -7.2414      1.00000
      5      -7.1102      1.00000
      6      -7.1102      1.00000
      7      -6.8173      1.00000
      8      -6.6796      1.00000
      9      -6.6796      1.00000
     10      -6.6656      1.00000
     11      -6.2362      1.00000
     12      -6.2362      1.00000
     13      -6.2183      1.00000
     14      -5.8923      1.00000
     15      -5.8923      1.00000
     16      -5.8690      1.00000
     17      -5.4677      1.00000
     18      -5.4677      1.00000
     19      -4.5153      1.00000
     20      -4.3297      1.00000
     21      -4.1874      1.00000
     22      -4.1874      1.00000
     23      -3.9908      1.00000
     24      -3.9908      1.00000
     25      -3.9416      1.00000
     26      -3.7210      1.00000
     27      -3.7210      1.00000
     28      -3.3430      1.00000
     29      -3.3222      1.00000
     30      -3.3222      1.00000
     31      -3.2093      1.00000
     32      -3.2093      1.00000
     33      -2.9631      1.00000
     34      -2.8665      1.00000
     35      -2.8665      1.00000
     36      -2.7990      1.00000
     37      -2.4837      1.00000
     38      -2.4837      1.00000
     39      -2.3310      1.00000
     40      -1.7113      1.00000
     41      -1.5935      1.00000
     42      -1.5935      1.00000
     43      -1.4294      1.00000
     44      -1.4294      1.00000
     45      -1.1962      1.00000
     46      -1.1962      1.00000
     47      -1.0391      1.00000
     48      -0.7225      1.00000
     49      -0.7225      1.00000
     50      -0.5391      1.00000
     51      -0.4633      1.00000
     52      -0.4633      1.00000
     53      -0.4590      1.00000
     54      -0.2424      1.00000
     55      -0.2424      1.00000
     56      -0.1938      1.00000
     57      -0.0925      0.99810
     58      -0.0925      0.99810
     59      -0.0391      0.91649
     60      -0.0343      0.89351
     61      -0.0343      0.89350
     62       0.0904      0.01127
     63       0.3275      0.00000
     64       0.3275      0.00000
     65       0.3491      0.00000
     66       0.4028      0.00000
     67       0.4028      0.00000
     68       0.8561      0.00000
     69       1.2999      0.00000
     70       1.2999      0.00000
     71       1.6665      0.00000
     72       2.5921      0.00000
     73       2.5921      0.00000
     74       2.7270      0.00000
     75       2.7507      0.00000
     76       2.7507      0.00000
     77       4.2200      0.00000
     78       5.4808      0.00000
     79       5.8747      0.00000
     80       5.9294      0.00000
     81       5.9294      0.00000
     82       6.0341      0.00000
     83       6.3077      0.00000
     84       6.3077      0.00000
     85       6.5526      0.00000
     86       6.8016      0.00000
     87       7.3833      0.00000
     88       7.7098      0.00000
     89       7.7098      0.00000
     90       8.3261      0.00000
     91       8.6836      0.00000
     92       9.4701      0.00000
     93       9.7279      0.00000
     94       9.7279      0.00000
     95      10.6495      0.00000
     96      10.6495      0.00000
     97      10.8643      0.00000
     98      11.0966      0.00000
     99      11.0966      0.00000
    100      11.1315      0.00000
    101      11.2200      0.00000
    102      11.2200      0.00000
    103      11.2754      0.00000
    104      11.6132      0.00000
    105      12.0760      0.00000
    106      12.2532      0.00000
    107      12.2533      0.00000
    108      12.3261      0.00000
    109      12.5923      0.00000
    110      12.5923      0.00000
    111      12.6796      0.00000
    112      12.7614      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6094      1.00000
      2      -7.8153      1.00000
      3      -7.4089      1.00000
      4      -6.9749      1.00000
      5      -6.4557      1.00000
      6      -6.3149      1.00000
      7      -6.0765      1.00000
      8      -5.8830      1.00000
      9      -5.7388      1.00000
     10      -5.6281      1.00000
     11      -5.5934      1.00000
     12      -5.4761      1.00000
     13      -5.3531      1.00000
     14      -5.1248      1.00000
     15      -5.1021      1.00000
     16      -5.0667      1.00000
     17      -4.9682      1.00000
     18      -4.7551      1.00000
     19      -4.7445      1.00000
     20      -4.6752      1.00000
     21      -4.4143      1.00000
     22      -4.3243      1.00000
     23      -4.2927      1.00000
     24      -4.2250      1.00000
     25      -4.1981      1.00000
     26      -4.1885      1.00000
     27      -3.8521      1.00000
     28      -3.7698      1.00000
     29      -3.6587      1.00000
     30      -3.5974      1.00000
     31      -3.4101      1.00000
     32      -3.3225      1.00000
     33      -3.2386      1.00000
     34      -3.1296      1.00000
     35      -3.0993      1.00000
     36      -3.0722      1.00000
     37      -2.9932      1.00000
     38      -2.9053      1.00000
     39      -2.8603      1.00000
     40      -2.7368      1.00000
     41      -2.6108      1.00000
     42      -2.5559      1.00000
     43      -2.4916      1.00000
     44      -2.3399      1.00000
     45      -2.2337      1.00000
     46      -2.1717      1.00000
     47      -2.1064      1.00000
     48      -2.0365      1.00000
     49      -1.8948      1.00000
     50      -1.7931      1.00000
     51      -1.7472      1.00000
     52      -1.6526      1.00000
     53      -1.6223      1.00000
     54      -1.5520      1.00000
     55      -1.2427      1.00000
     56      -1.1011      1.00000
     57      -1.0811      1.00000
     58      -0.9200      1.00000
     59      -0.7345      1.00000
     60      -0.6488      1.00000
     61      -0.5913      1.00000
     62      -0.3463      1.00000
     63      -0.2986      1.00000
     64      -0.1394      0.99999
     65       0.0501      0.12718
     66       0.1791      0.00000
     67       0.3871      0.00000
     68       0.9820      0.00000
     69       1.7458      0.00000
     70       1.9473      0.00000
     71       2.0415      0.00000
     72       2.2492      0.00000
     73       3.1916      0.00000
     74       3.5010      0.00000
     75       4.6106      0.00000
     76       4.8067      0.00000
     77       5.2684      0.00000
     78       5.4972      0.00000
     79       6.7572      0.00000
     80       6.9262      0.00000
     81       7.3930      0.00000
     82       7.4632      0.00000
     83       7.6264      0.00000
     84       7.6773      0.00000
     85       7.8592      0.00000
     86       7.9043      0.00000
     87       7.9807      0.00000
     88       8.3688      0.00000
     89       8.4033      0.00000
     90       8.4906      0.00000
     91       9.5776      0.00000
     92       9.6802      0.00000
     93       9.7313      0.00000
     94       9.7346      0.00000
     95       9.7530      0.00000
     96       9.8782      0.00000
     97      10.1483      0.00000
     98      10.2631      0.00000
     99      10.6119      0.00000
    100      10.7974      0.00000
    101      11.0560      0.00000
    102      11.1112      0.00000
    103      11.5970      0.00000
    104      11.8386      0.00000
    105      11.9514      0.00000
    106      12.1564      0.00000
    107      12.5309      0.00000
    108      12.6344      0.00000
    109      12.7757      0.00000
    110      12.7950      0.00000
    111      12.9333      0.00000
    112      12.9856      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6094      1.00000
      2      -7.8153      1.00000
      3      -7.4089      1.00000
      4      -6.9749      1.00000
      5      -6.4557      1.00000
      6      -6.3149      1.00000
      7      -6.0765      1.00000
      8      -5.8830      1.00000
      9      -5.7388      1.00000
     10      -5.6281      1.00000
     11      -5.5934      1.00000
     12      -5.4761      1.00000
     13      -5.3531      1.00000
     14      -5.1248      1.00000
     15      -5.1021      1.00000
     16      -5.0667      1.00000
     17      -4.9682      1.00000
     18      -4.7551      1.00000
     19      -4.7445      1.00000
     20      -4.6752      1.00000
     21      -4.4143      1.00000
     22      -4.3243      1.00000
     23      -4.2927      1.00000
     24      -4.2250      1.00000
     25      -4.1981      1.00000
     26      -4.1885      1.00000
     27      -3.8521      1.00000
     28      -3.7698      1.00000
     29      -3.6587      1.00000
     30      -3.5974      1.00000
     31      -3.4101      1.00000
     32      -3.3225      1.00000
     33      -3.2386      1.00000
     34      -3.1296      1.00000
     35      -3.0993      1.00000
     36      -3.0722      1.00000
     37      -2.9932      1.00000
     38      -2.9053      1.00000
     39      -2.8603      1.00000
     40      -2.7368      1.00000
     41      -2.6108      1.00000
     42      -2.5559      1.00000
     43      -2.4916      1.00000
     44      -2.3399      1.00000
     45      -2.2337      1.00000
     46      -2.1717      1.00000
     47      -2.1064      1.00000
     48      -2.0365      1.00000
     49      -1.8948      1.00000
     50      -1.7931      1.00000
     51      -1.7472      1.00000
     52      -1.6526      1.00000
     53      -1.6223      1.00000
     54      -1.5520      1.00000
     55      -1.2427      1.00000
     56      -1.1011      1.00000
     57      -1.0811      1.00000
     58      -0.9200      1.00000
     59      -0.7345      1.00000
     60      -0.6488      1.00000
     61      -0.5913      1.00000
     62      -0.3463      1.00000
     63      -0.2986      1.00000
     64      -0.1394      0.99999
     65       0.0501      0.12718
     66       0.1791      0.00000
     67       0.3871      0.00000
     68       0.9820      0.00000
     69       1.7458      0.00000
     70       1.9473      0.00000
     71       2.0415      0.00000
     72       2.2492      0.00000
     73       3.1916      0.00000
     74       3.5010      0.00000
     75       4.6106      0.00000
     76       4.8067      0.00000
     77       5.2684      0.00000
     78       5.4972      0.00000
     79       6.7572      0.00000
     80       6.9262      0.00000
     81       7.3930      0.00000
     82       7.4632      0.00000
     83       7.6264      0.00000
     84       7.6773      0.00000
     85       7.8592      0.00000
     86       7.9043      0.00000
     87       7.9807      0.00000
     88       8.3688      0.00000
     89       8.4033      0.00000
     90       8.4906      0.00000
     91       9.5776      0.00000
     92       9.6802      0.00000
     93       9.7313      0.00000
     94       9.7346      0.00000
     95       9.7530      0.00000
     96       9.8782      0.00000
     97      10.1483      0.00000
     98      10.2631      0.00000
     99      10.6119      0.00000
    100      10.7974      0.00000
    101      11.0560      0.00000
    102      11.1112      0.00000
    103      11.5970      0.00000
    104      11.8386      0.00000
    105      11.9514      0.00000
    106      12.1564      0.00000
    107      12.5309      0.00000
    108      12.6344      0.00000
    109      12.7757      0.00000
    110      12.7950      0.00000
    111      12.9333      0.00000
    112      12.9856      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6094      1.00000
      2      -7.8153      1.00000
      3      -7.4089      1.00000
      4      -6.9749      1.00000
      5      -6.4557      1.00000
      6      -6.3149      1.00000
      7      -6.0765      1.00000
      8      -5.8830      1.00000
      9      -5.7388      1.00000
     10      -5.6281      1.00000
     11      -5.5934      1.00000
     12      -5.4761      1.00000
     13      -5.3531      1.00000
     14      -5.1248      1.00000
     15      -5.1021      1.00000
     16      -5.0667      1.00000
     17      -4.9682      1.00000
     18      -4.7551      1.00000
     19      -4.7445      1.00000
     20      -4.6752      1.00000
     21      -4.4143      1.00000
     22      -4.3243      1.00000
     23      -4.2927      1.00000
     24      -4.2250      1.00000
     25      -4.1981      1.00000
     26      -4.1885      1.00000
     27      -3.8521      1.00000
     28      -3.7698      1.00000
     29      -3.6587      1.00000
     30      -3.5974      1.00000
     31      -3.4101      1.00000
     32      -3.3225      1.00000
     33      -3.2386      1.00000
     34      -3.1296      1.00000
     35      -3.0993      1.00000
     36      -3.0722      1.00000
     37      -2.9932      1.00000
     38      -2.9053      1.00000
     39      -2.8603      1.00000
     40      -2.7368      1.00000
     41      -2.6108      1.00000
     42      -2.5559      1.00000
     43      -2.4916      1.00000
     44      -2.3399      1.00000
     45      -2.2337      1.00000
     46      -2.1717      1.00000
     47      -2.1064      1.00000
     48      -2.0365      1.00000
     49      -1.8948      1.00000
     50      -1.7931      1.00000
     51      -1.7472      1.00000
     52      -1.6526      1.00000
     53      -1.6223      1.00000
     54      -1.5520      1.00000
     55      -1.2427      1.00000
     56      -1.1011      1.00000
     57      -1.0811      1.00000
     58      -0.9200      1.00000
     59      -0.7345      1.00000
     60      -0.6488      1.00000
     61      -0.5913      1.00000
     62      -0.3463      1.00000
     63      -0.2986      1.00000
     64      -0.1394      0.99999
     65       0.0501      0.12718
     66       0.1791      0.00000
     67       0.3871      0.00000
     68       0.9820      0.00000
     69       1.7458      0.00000
     70       1.9473      0.00000
     71       2.0415      0.00000
     72       2.2492      0.00000
     73       3.1916      0.00000
     74       3.5010      0.00000
     75       4.6106      0.00000
     76       4.8067      0.00000
     77       5.2684      0.00000
     78       5.4972      0.00000
     79       6.7572      0.00000
     80       6.9262      0.00000
     81       7.3930      0.00000
     82       7.4632      0.00000
     83       7.6264      0.00000
     84       7.6773      0.00000
     85       7.8592      0.00000
     86       7.9043      0.00000
     87       7.9807      0.00000
     88       8.3688      0.00000
     89       8.4033      0.00000
     90       8.4906      0.00000
     91       9.5776      0.00000
     92       9.6802      0.00000
     93       9.7313      0.00000
     94       9.7346      0.00000
     95       9.7530      0.00000
     96       9.8782      0.00000
     97      10.1483      0.00000
     98      10.2631      0.00000
     99      10.6119      0.00000
    100      10.7974      0.00000
    101      11.0560      0.00000
    102      11.1112      0.00000
    103      11.5970      0.00000
    104      11.8386      0.00000
    105      11.9514      0.00000
    106      12.1564      0.00000
    107      12.5309      0.00000
    108      12.6344      0.00000
    109      12.7757      0.00000
    110      12.7950      0.00000
    111      12.9333      0.00000
    112      12.9856      0.00000
 Fermi energy:         0.0097527910

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6504      1.00000
      2      -9.2292      1.00000
      3      -7.7141      1.00000
      4      -7.2208      1.00000
      5      -7.1173      1.00000
      6      -7.1173      1.00000
      7      -6.8117      1.00000
      8      -6.6154      1.00000
      9      -6.6154      1.00000
     10      -6.5782      1.00000
     11      -6.2244      1.00000
     12      -6.2244      1.00000
     13      -6.2066      1.00000
     14      -5.8743      1.00000
     15      -5.8743      1.00000
     16      -5.8362      1.00000
     17      -5.4632      1.00000
     18      -5.4632      1.00000
     19      -4.5171      1.00000
     20      -4.2970      1.00000
     21      -4.1837      1.00000
     22      -4.1837      1.00000
     23      -3.9611      1.00000
     24      -3.9611      1.00000
     25      -3.9087      1.00000
     26      -3.6158      1.00000
     27      -3.6158      1.00000
     28      -3.3309      1.00000
     29      -3.2989      1.00000
     30      -3.2989      1.00000
     31      -3.2068      1.00000
     32      -3.2068      1.00000
     33      -2.9296      1.00000
     34      -2.8326      1.00000
     35      -2.8326      1.00000
     36      -2.7973      1.00000
     37      -2.4800      1.00000
     38      -2.4800      1.00000
     39      -2.3288      1.00000
     40      -1.7134      1.00000
     41      -1.5601      1.00000
     42      -1.5601      1.00000
     43      -1.3933      1.00000
     44      -1.3933      1.00000
     45      -1.1889      1.00000
     46      -1.1889      1.00000
     47      -1.0176      1.00000
     48      -0.7125      1.00000
     49      -0.7125      1.00000
     50      -0.5319      1.00000
     51      -0.4419      1.00000
     52      -0.4419      1.00000
     53      -0.4365      1.00000
     54      -0.2140      1.00000
     55      -0.2140      1.00000
     56      -0.1709      1.00000
     57      -0.0752      0.99184
     58      -0.0752      0.99184
     59      -0.0373      0.90819
     60       0.1186      0.00104
     61       0.1186      0.00104
     62       0.1528      0.00003
     63       0.3360      0.00000
     64       0.3360      0.00000
     65       0.3720      0.00000
     66       0.4249      0.00000
     67       0.4249      0.00000
     68       0.8556      0.00000
     69       1.2990      0.00000
     70       1.2990      0.00000
     71       1.6853      0.00000
     72       2.6024      0.00000
     73       2.6024      0.00000
     74       2.7511      0.00000
     75       2.7899      0.00000
     76       2.7899      0.00000
     77       4.2370      0.00000
     78       5.4783      0.00000
     79       5.8955      0.00000
     80       5.9481      0.00000
     81       5.9481      0.00000
     82       6.0482      0.00000
     83       6.3232      0.00000
     84       6.3232      0.00000
     85       6.6157      0.00000
     86       6.8426      0.00000
     87       7.3901      0.00000
     88       7.7235      0.00000
     89       7.7235      0.00000
     90       8.3414      0.00000
     91       8.7200      0.00000
     92       9.4759      0.00000
     93       9.7332      0.00000
     94       9.7332      0.00000
     95      10.6631      0.00000
     96      10.6631      0.00000
     97      10.8898      0.00000
     98      11.1248      0.00000
     99      11.1248      0.00000
    100      11.1286      0.00000
    101      11.1936      0.00000
    102      11.1936      0.00000
    103      11.2696      0.00000
    104      11.6480      0.00000
    105      12.1642      0.00000
    106      12.2425      0.00000
    107      12.2426      0.00000
    108      12.3395      0.00000
    109      12.6516      0.00000
    110      12.6516      0.00000
    111      12.7136      0.00000
    112      12.7700      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6180      1.00000
      2      -7.8131      1.00000
      3      -7.3960      1.00000
      4      -6.9631      1.00000
      5      -6.4623      1.00000
      6      -6.3140      1.00000
      7      -6.0673      1.00000
      8      -5.8586      1.00000
      9      -5.7043      1.00000
     10      -5.6125      1.00000
     11      -5.5675      1.00000
     12      -5.4610      1.00000
     13      -5.3287      1.00000
     14      -5.0757      1.00000
     15      -5.0531      1.00000
     16      -4.9902      1.00000
     17      -4.9483      1.00000
     18      -4.7408      1.00000
     19      -4.7238      1.00000
     20      -4.6668      1.00000
     21      -4.3950      1.00000
     22      -4.2736      1.00000
     23      -4.2383      1.00000
     24      -4.1957      1.00000
     25      -4.1718      1.00000
     26      -4.1594      1.00000
     27      -3.8248      1.00000
     28      -3.7488      1.00000
     29      -3.6610      1.00000
     30      -3.5818      1.00000
     31      -3.3892      1.00000
     32      -3.3124      1.00000
     33      -3.2303      1.00000
     34      -3.1254      1.00000
     35      -3.0783      1.00000
     36      -3.0532      1.00000
     37      -2.9833      1.00000
     38      -2.8863      1.00000
     39      -2.8438      1.00000
     40      -2.7231      1.00000
     41      -2.5668      1.00000
     42      -2.5157      1.00000
     43      -2.4777      1.00000
     44      -2.2898      1.00000
     45      -2.1382      1.00000
     46      -2.1349      1.00000
     47      -2.0818      1.00000
     48      -2.0081      1.00000
     49      -1.8701      1.00000
     50      -1.7769      1.00000
     51      -1.7254      1.00000
     52      -1.6429      1.00000
     53      -1.5962      1.00000
     54      -1.5367      1.00000
     55      -1.2079      1.00000
     56      -1.0702      1.00000
     57      -1.0474      1.00000
     58      -0.8953      1.00000
     59      -0.7084      1.00000
     60      -0.6256      1.00000
     61      -0.5653      1.00000
     62      -0.3202      1.00000
     63      -0.2780      1.00000
     64      -0.1076      0.99955
     65       0.1009      0.00498
     66       0.2440      0.00000
     67       0.3857      0.00000
     68       0.9828      0.00000
     69       1.7668      0.00000
     70       1.9553      0.00000
     71       2.0874      0.00000
     72       2.2910      0.00000
     73       3.1963      0.00000
     74       3.5109      0.00000
     75       4.6186      0.00000
     76       4.8182      0.00000
     77       5.2824      0.00000
     78       5.5066      0.00000
     79       6.7699      0.00000
     80       6.9321      0.00000
     81       7.4167      0.00000
     82       7.4940      0.00000
     83       7.5999      0.00000
     84       7.6930      0.00000
     85       7.8721      0.00000
     86       7.9827      0.00000
     87       8.0298      0.00000
     88       8.3868      0.00000
     89       8.4057      0.00000
     90       8.5092      0.00000
     91       9.5869      0.00000
     92       9.6995      0.00000
     93       9.7480      0.00000
     94       9.7648      0.00000
     95       9.7818      0.00000
     96       9.8874      0.00000
     97      10.1702      0.00000
     98      10.2727      0.00000
     99      10.5966      0.00000
    100      10.8079      0.00000
    101      11.1145      0.00000
    102      11.1743      0.00000
    103      11.5971      0.00000
    104      11.8614      0.00000
    105      11.9793      0.00000
    106      12.1873      0.00000
    107      12.5526      0.00000
    108      12.6589      0.00000
    109      12.8092      0.00000
    110      12.8282      0.00000
    111      12.9701      0.00000
    112      12.9995      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6180      1.00000
      2      -7.8131      1.00000
      3      -7.3960      1.00000
      4      -6.9631      1.00000
      5      -6.4623      1.00000
      6      -6.3140      1.00000
      7      -6.0673      1.00000
      8      -5.8586      1.00000
      9      -5.7043      1.00000
     10      -5.6125      1.00000
     11      -5.5675      1.00000
     12      -5.4610      1.00000
     13      -5.3287      1.00000
     14      -5.0757      1.00000
     15      -5.0531      1.00000
     16      -4.9902      1.00000
     17      -4.9483      1.00000
     18      -4.7408      1.00000
     19      -4.7238      1.00000
     20      -4.6668      1.00000
     21      -4.3950      1.00000
     22      -4.2736      1.00000
     23      -4.2383      1.00000
     24      -4.1957      1.00000
     25      -4.1718      1.00000
     26      -4.1594      1.00000
     27      -3.8248      1.00000
     28      -3.7488      1.00000
     29      -3.6610      1.00000
     30      -3.5818      1.00000
     31      -3.3892      1.00000
     32      -3.3124      1.00000
     33      -3.2303      1.00000
     34      -3.1254      1.00000
     35      -3.0783      1.00000
     36      -3.0532      1.00000
     37      -2.9833      1.00000
     38      -2.8863      1.00000
     39      -2.8438      1.00000
     40      -2.7231      1.00000
     41      -2.5668      1.00000
     42      -2.5157      1.00000
     43      -2.4777      1.00000
     44      -2.2898      1.00000
     45      -2.1382      1.00000
     46      -2.1349      1.00000
     47      -2.0818      1.00000
     48      -2.0081      1.00000
     49      -1.8701      1.00000
     50      -1.7769      1.00000
     51      -1.7254      1.00000
     52      -1.6429      1.00000
     53      -1.5962      1.00000
     54      -1.5367      1.00000
     55      -1.2079      1.00000
     56      -1.0702      1.00000
     57      -1.0474      1.00000
     58      -0.8953      1.00000
     59      -0.7084      1.00000
     60      -0.6256      1.00000
     61      -0.5653      1.00000
     62      -0.3202      1.00000
     63      -0.2780      1.00000
     64      -0.1076      0.99955
     65       0.1009      0.00498
     66       0.2440      0.00000
     67       0.3857      0.00000
     68       0.9828      0.00000
     69       1.7668      0.00000
     70       1.9553      0.00000
     71       2.0874      0.00000
     72       2.2910      0.00000
     73       3.1963      0.00000
     74       3.5109      0.00000
     75       4.6186      0.00000
     76       4.8182      0.00000
     77       5.2824      0.00000
     78       5.5066      0.00000
     79       6.7699      0.00000
     80       6.9321      0.00000
     81       7.4167      0.00000
     82       7.4940      0.00000
     83       7.6000      0.00000
     84       7.6930      0.00000
     85       7.8721      0.00000
     86       7.9827      0.00000
     87       8.0298      0.00000
     88       8.3868      0.00000
     89       8.4057      0.00000
     90       8.5092      0.00000
     91       9.5869      0.00000
     92       9.6995      0.00000
     93       9.7480      0.00000
     94       9.7648      0.00000
     95       9.7818      0.00000
     96       9.8874      0.00000
     97      10.1702      0.00000
     98      10.2727      0.00000
     99      10.5967      0.00000
    100      10.8079      0.00000
    101      11.1145      0.00000
    102      11.1743      0.00000
    103      11.5971      0.00000
    104      11.8614      0.00000
    105      11.9793      0.00000
    106      12.1873      0.00000
    107      12.5526      0.00000
    108      12.6589      0.00000
    109      12.8092      0.00000
    110      12.8282      0.00000
    111      12.9701      0.00000
    112      12.9995      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6180      1.00000
      2      -7.8131      1.00000
      3      -7.3960      1.00000
      4      -6.9631      1.00000
      5      -6.4623      1.00000
      6      -6.3140      1.00000
      7      -6.0673      1.00000
      8      -5.8586      1.00000
      9      -5.7043      1.00000
     10      -5.6125      1.00000
     11      -5.5675      1.00000
     12      -5.4610      1.00000
     13      -5.3287      1.00000
     14      -5.0757      1.00000
     15      -5.0531      1.00000
     16      -4.9902      1.00000
     17      -4.9483      1.00000
     18      -4.7408      1.00000
     19      -4.7238      1.00000
     20      -4.6668      1.00000
     21      -4.3950      1.00000
     22      -4.2736      1.00000
     23      -4.2383      1.00000
     24      -4.1957      1.00000
     25      -4.1718      1.00000
     26      -4.1594      1.00000
     27      -3.8248      1.00000
     28      -3.7488      1.00000
     29      -3.6610      1.00000
     30      -3.5818      1.00000
     31      -3.3892      1.00000
     32      -3.3124      1.00000
     33      -3.2303      1.00000
     34      -3.1254      1.00000
     35      -3.0783      1.00000
     36      -3.0532      1.00000
     37      -2.9833      1.00000
     38      -2.8863      1.00000
     39      -2.8438      1.00000
     40      -2.7231      1.00000
     41      -2.5668      1.00000
     42      -2.5157      1.00000
     43      -2.4777      1.00000
     44      -2.2898      1.00000
     45      -2.1382      1.00000
     46      -2.1349      1.00000
     47      -2.0818      1.00000
     48      -2.0081      1.00000
     49      -1.8701      1.00000
     50      -1.7769      1.00000
     51      -1.7254      1.00000
     52      -1.6429      1.00000
     53      -1.5962      1.00000
     54      -1.5367      1.00000
     55      -1.2079      1.00000
     56      -1.0702      1.00000
     57      -1.0474      1.00000
     58      -0.8953      1.00000
     59      -0.7084      1.00000
     60      -0.6256      1.00000
     61      -0.5653      1.00000
     62      -0.3202      1.00000
     63      -0.2780      1.00000
     64      -0.1076      0.99955
     65       0.1009      0.00498
     66       0.2440      0.00000
     67       0.3857      0.00000
     68       0.9828      0.00000
     69       1.7668      0.00000
     70       1.9553      0.00000
     71       2.0874      0.00000
     72       2.2910      0.00000
     73       3.1963      0.00000
     74       3.5109      0.00000
     75       4.6186      0.00000
     76       4.8182      0.00000
     77       5.2824      0.00000
     78       5.5066      0.00000
     79       6.7699      0.00000
     80       6.9321      0.00000
     81       7.4167      0.00000
     82       7.4940      0.00000
     83       7.5999      0.00000
     84       7.6930      0.00000
     85       7.8721      0.00000
     86       7.9827      0.00000
     87       8.0298      0.00000
     88       8.3868      0.00000
     89       8.4057      0.00000
     90       8.5092      0.00000
     91       9.5869      0.00000
     92       9.6995      0.00000
     93       9.7480      0.00000
     94       9.7648      0.00000
     95       9.7818      0.00000
     96       9.8874      0.00000
     97      10.1702      0.00000
     98      10.2727      0.00000
     99      10.5966      0.00000
    100      10.8079      0.00000
    101      11.1145      0.00000
    102      11.1743      0.00000
    103      11.5971      0.00000
    104      11.8614      0.00000
    105      11.9793      0.00000
    106      12.1873      0.00000
    107      12.5526      0.00000
    108      12.6589      0.00000
    109      12.8092      0.00000
    110      12.8282      0.00000
    111      12.9701      0.00000
    112      12.9995      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
 -6.697  -0.000  -0.000  -0.010  -0.000  -6.794  -0.000  -0.000
 -0.000  -6.524  -0.000  -0.000  -0.010  -0.000  -6.625  -0.000
 -0.000  -0.000  -6.505   0.000  -0.000  -0.000  -0.000  -6.608
 -0.010  -0.000   0.000  -6.524  -0.000  -0.009  -0.000   0.000
 -0.000  -0.010  -0.000  -0.000  -6.697  -0.000  -0.009  -0.000
 -6.794  -0.000  -0.000  -0.009  -0.000  -6.874  -0.000  -0.000
 -0.000  -6.625  -0.000  -0.000  -0.009  -0.000  -6.711  -0.000
 -0.000  -0.000  -6.608   0.000  -0.000  -0.000  -0.000  -6.694
 -0.009  -0.000   0.000  -6.625  -0.000  -0.009  -0.000   0.000
 -0.000  -0.009  -0.000  -0.000  -6.794  -0.000  -0.009  -0.000
 -0.000   0.000  -0.058  -0.000  -0.000  -0.000   0.000  -0.058
 -0.000   0.000  -0.086  -0.000  -0.000  -0.000   0.000  -0.085
  0.000   0.003   0.000   0.000   0.001   0.000   0.003   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.001   0.000  -0.000   0.003   0.000   0.001   0.000  -0.000
  0.000   0.007   0.000   0.000   0.001   0.000   0.007   0.000
  0.000  -0.000   0.002   0.000   0.000   0.000  -0.000   0.002
  0.001   0.000  -0.000   0.007   0.000   0.001   0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
 -6.693  -0.000  -0.000  -0.011  -0.000  -6.789  -0.000  -0.000
 -0.000  -6.520  -0.000  -0.000  -0.011  -0.000  -6.622  -0.000
 -0.000  -0.000  -6.503   0.000  -0.000  -0.000  -0.000  -6.605
 -0.011  -0.000   0.000  -6.520  -0.000  -0.011  -0.000   0.000
 -0.000  -0.011  -0.000  -0.000  -6.693  -0.000  -0.011  -0.000
 -6.789  -0.000  -0.000  -0.011  -0.000  -6.870  -0.000  -0.000
 -0.000  -6.622  -0.000  -0.000  -0.011  -0.000  -6.708  -0.000
 -0.000  -0.000  -6.605   0.000  -0.000  -0.000  -0.000  -6.692
 -0.011  -0.000   0.000  -6.622  -0.000  -0.011  -0.000   0.000
 -0.000  -0.011  -0.000  -0.000  -6.789  -0.000  -0.011  -0.000
 -0.000   0.000  -0.057  -0.000  -0.000  -0.000   0.000  -0.057
 -0.000   0.000  -0.085  -0.000  -0.000  -0.000   0.000  -0.084
  0.000   0.003   0.000   0.000   0.001   0.000   0.003   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.001   0.000  -0.000   0.003   0.000   0.001   0.000  -0.000
  0.000   0.007   0.000   0.000   0.001   0.000   0.007   0.000
  0.000  -0.000   0.002   0.000   0.000   0.000  -0.000   0.002
  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
  2.532  -0.000   0.000  -0.252   0.000  -1.692   0.000  -0.000   0.051  -0.000   0.000  -0.000  -0.000  -0.000  -0.064  -0.000
 -0.000   4.586  -0.000  -0.000  -0.252   0.000  -2.657   0.000   0.000   0.066  -0.000   0.000  -0.285   0.000  -0.000   0.021
  0.000  -0.000   4.427  -0.000  -0.000  -0.000   0.000  -2.883   0.000   0.000   1.029  -0.176  -0.000  -0.355   0.000   0.000
 -0.252  -0.000  -0.000   4.586  -0.000   0.066   0.000   0.000  -2.657   0.000  -0.000   0.000   0.000   0.000  -0.285  -0.000
  0.000  -0.252  -0.000  -0.000   2.532  -0.000   0.051   0.000   0.000  -1.692  -0.000   0.000  -0.064  -0.000   0.000   0.003
 -1.692   0.000  -0.000   0.066  -0.000   2.445  -0.000   0.000   0.079  -0.000   0.000  -0.000  -0.000   0.000   0.059   0.000
  0.000  -2.657   0.000   0.000   0.051  -0.000   2.608  -0.000  -0.000   0.079  -0.000   0.000   0.271  -0.000   0.000  -0.019
 -0.000   0.000  -2.883   0.000   0.000   0.000  -0.000   3.117  -0.000  -0.000  -0.826   0.085   0.000   0.401  -0.000  -0.000
  0.051   0.000   0.000  -2.657   0.000   0.079  -0.000  -0.000   2.608  -0.000   0.000  -0.000  -0.000  -0.000   0.271   0.000
 -0.000   0.066   0.000   0.000  -1.692  -0.000   0.079  -0.000  -0.000   2.445   0.000  -0.000   0.059   0.000  -0.000  -0.003
  0.000  -0.000   1.029  -0.000  -0.000   0.000  -0.000  -0.826   0.000   0.000   2.403  -0.498  -0.000   0.193   0.000   0.000
 -0.000   0.000  -0.176   0.000   0.000  -0.000   0.000   0.085  -0.000  -0.000  -0.498   0.126   0.000  -0.075  -0.000  -0.000
 -0.000  -0.285  -0.000   0.000  -0.064  -0.000   0.271   0.000  -0.000   0.059  -0.000   0.000   0.255   0.000   0.000  -0.014
 -0.000   0.000  -0.355   0.000  -0.000   0.000  -0.000   0.401  -0.000   0.000   0.193  -0.075   0.000   0.160  -0.000  -0.000
 -0.064  -0.000   0.000  -0.285   0.000   0.059   0.000  -0.000   0.271  -0.000   0.000  -0.000   0.000  -0.000   0.255   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   0.015   0.000   0.000  -0.000   0.000  -0.022  -0.000  -0.000  -0.016   0.006  -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
  0.049   0.000   0.000  -0.031  -0.000  -0.031  -0.000  -0.000   0.019   0.000  -0.000   0.000   0.000   0.000   0.001  -0.000
  0.000   0.018   0.000   0.000  -0.031  -0.000  -0.010  -0.000  -0.000   0.021   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.007  -0.000   0.000  -0.000  -0.000   0.008   0.000  -0.000   0.001  -0.000  -0.000   0.002  -0.000   0.000
 -0.031   0.000  -0.000   0.018  -0.000   0.021  -0.000   0.000  -0.010   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.031   0.000  -0.000   0.049   0.000   0.019  -0.000   0.000  -0.031  -0.000   0.000   0.001   0.000   0.000  -0.000
 -0.031  -0.000  -0.000   0.021   0.000   0.018   0.000   0.000  -0.012  -0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000
 -0.000  -0.010  -0.000  -0.000   0.019   0.000   0.004   0.000   0.000  -0.012  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.008   0.000  -0.000   0.000   0.000  -0.009  -0.000   0.000  -0.001  -0.000  -0.000  -0.002   0.000   0.000
  0.019  -0.000   0.000  -0.010   0.000  -0.012   0.000  -0.000   0.004  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.021  -0.000   0.000  -0.031  -0.000  -0.012   0.000  -0.000   0.018  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.003   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000
  0.000  -0.000   0.002   0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000
  0.001   0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -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)         0.026        -0.005
    CHARGE:  cpu time      0.3714: real time      0.3716
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      2.7162: real time      2.7165
    STRESS:  cpu time      4.3913: real time      4.3922
    FORCOR:  cpu time      0.0606: real time      0.0607
    FORHAR:  cpu time      0.0118: real time      0.0118
    MIXING:  cpu time      0.1153: real time      0.1153
    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   268.42598   268.42598   268.42598
  Ewald   37039.43431 37039.43425-43912.23031    -0.00004     0.00008    -0.00002
  Hartree 38960.70077 38960.70076-38321.31454    -0.00002     0.00002    -0.00000
  E(xc)    -560.32365  -560.32365  -566.27360     0.00000     0.00000    -0.00000
  Local  -78216.99718-78216.99706 79896.50052     0.00001    -0.00009     0.00002
  n-local    30.75755    30.75755    33.69905     0.00000     0.00000    -0.00000
  augment   623.84486   623.84482   663.65173     0.00004    -0.00000     0.00000
  Kinetic  1841.34992  1841.34994  1947.47619    -0.00000    -0.00001     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.80744   -12.80743     9.93501    -0.00001     0.00000     0.00000
  in kB     -37.56009   -37.56008    29.13619    -0.00002     0.00001     0.00000
  external pressure =      -15.33 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
 -----------------------------------------------------------------------------------------------
   0.605E-06 -.182E-05 0.188E+04   0.494E-06 -.311E-06 -.188E+04   0.205E-06 -.723E-07 -.131E+01   -.999E-06 0.205E-05 0.167E-01
   0.391E-06 -.209E+00 0.188E+04   -.497E-06 0.222E+00 -.188E+04   0.309E-06 -.136E-01 -.119E+01   -.130E-06 -.988E-03 0.171E-01
   -.181E+00 0.105E+00 0.188E+04   0.192E+00 -.111E+00 -.188E+04   -.118E-01 0.682E-02 -.119E+01   -.856E-03 0.492E-03 0.171E-01
   0.181E+00 0.105E+00 0.188E+04   -.192E+00 -.111E+00 -.188E+04   0.118E-01 0.682E-02 -.119E+01   0.856E-03 0.492E-03 0.171E-01
   -.836E+00 0.483E+00 0.116E+03   0.886E+00 -.512E+00 -.116E+03   -.845E-01 0.488E-01 0.112E+01   0.121E-02 -.704E-03 0.780E-01
   0.836E+00 0.483E+00 0.116E+03   -.886E+00 -.512E+00 -.116E+03   0.845E-01 0.488E-01 0.112E+01   -.121E-02 -.702E-03 0.780E-01
   0.657E-05 -.226E-04 0.130E+03   -.791E-05 0.196E-04 -.128E+03   0.423E-06 0.939E-06 0.222E+00   0.104E-05 0.295E-05 0.796E-01
   -.558E-05 -.966E+00 0.116E+03   0.699E-05 0.102E+01 -.116E+03   0.874E-07 -.975E-01 0.112E+01   -.134E-05 0.140E-02 0.780E-01
   0.559E+02 0.323E+02 -.162E+04   -.580E+02 -.335E+02 0.162E+04   0.225E+01 0.130E+01 0.419E+00   -.262E-02 -.151E-02 0.466E-01
   -.559E+02 0.323E+02 -.162E+04   0.580E+02 -.335E+02 0.162E+04   -.225E+01 0.130E+01 0.419E+00   0.262E-02 -.151E-02 0.466E-01
   -.552E-05 -.646E+02 -.162E+04   0.495E-05 0.670E+02 0.162E+04   0.185E-05 -.260E+01 0.419E+00   -.766E-06 0.303E-02 0.466E-01
   0.106E-04 0.272E-04 -.167E+04   -.894E-05 -.241E-04 0.167E+04   -.158E-05 -.569E-06 0.959E+00   -.101E-05 -.231E-05 0.491E-01
   0.227E-04 -.651E-04 -.145E+04   -.262E-04 0.811E-04 0.148E+04   0.331E-05 -.114E-04 -.318E+02   -.102E-05 -.161E-05 -.805E-02
 -----------------------------------------------------------------------------------------------
   -.510E-05 0.194E-04 0.303E+02   -.154E-13 0.211E-13 0.909E-12   0.858E-05 -.107E-04 -.309E+02   -.337E-05 -.612E-05 0.563E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000000     -0.000000     -1.044033
      4.15779      0.80017      8.00000         0.000000     -0.001460     -1.088963
      2.77186      3.20067      8.00000        -0.001264      0.000730     -1.088962
      5.54372      3.20067      8.00000         0.001264      0.000730     -1.088963
      5.54372      1.60033     10.26321        -0.033382      0.019273      0.846373
      2.77186      1.60033     10.26321         0.033383      0.019273      0.846373
      6.92965      4.00083     10.26321         0.000000      0.000001      1.631262
      4.15779      4.00083     10.26321         0.000000     -0.038546      0.846373
      8.24749      4.76169     12.66385         0.161938      0.093496      0.055000
      5.61180      4.76169     12.66385        -0.161937      0.093496      0.054998
      6.92965      2.47912     12.66385         0.000001     -0.186994      0.055001
      4.15779      2.40050     12.63617        -0.000001     -0.000000     -0.050853
      1.38593      0.80017     13.81674        -0.000001      0.000003      0.026391
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000003     -0.002732


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06372329 eV

  energy  without entropy=      -76.05088513  energy(sigma->0) =      -76.05730421
 d Force = 0.1003982E-01[ 0.172E-02, 0.184E-01]  d Energy = 0.9821027E-02 0.219E-03
 d Force = 0.2013995E+03[ 0.201E+03, 0.202E+03]  d Ewald  = 0.2013998E+03-0.309E-03
 


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


    POTLOK:  cpu time      2.9649: real time      2.9657


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




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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.2898: real time      0.2899
    FEWALD:  cpu time      0.0100: real time      0.0100
    ORTHCH:  cpu time      0.3145: real time      0.3148
     LOOP+:  cpu time     82.1557: real time     82.1811


--------------------------------------- Ionic step        8  -------------------------------------------




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


    POTLOK:  cpu time      0.0885: real time      0.0886
    SETDIJ:  cpu time      2.9051: real time      2.9058
     EDDAV:  cpu time      2.2376: real time      2.2381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3064: real time      0.3064
    MIXING:  cpu time      0.1034: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time      5.6418: real time      5.6431

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3825448E-02  (-0.4197453E+00)
 number of electron     126.0000010 magnetization       0.5420787
 augmentation part       37.8258048 magnetization       0.3007863

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009060 electrons x Angstroem
 Tr[quadrupol]      -641.153350

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.080890 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43050E-01    rms(broyden)= 0.43033E-01
  rms(prec ) = 0.44344E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50685439
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.14768178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.61413089
  PAW double counting   =     11190.20706245   -10885.58905962
  entropy T*S    EENTRO =        -0.01365956
  eigenvalues    EBANDS =      -461.77180835
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.05989882 eV

  energy without entropy =      -76.04623926  energy(sigma->0) =      -76.05306904


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




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


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.9102: real time      2.9117
     EDDAV:  cpu time      2.3864: real time      2.3869
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3099: real time      0.3100
    MIXING:  cpu time      0.0950: real time      0.0950
    --------------------------------------------
      LOOP:  cpu time      5.8141: real time      5.8163

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.6664337E-02  (-0.7316816E-02)
 number of electron     126.0000010 magnetization       0.5436943
 augmentation part       37.8234798 magnetization       0.2816823

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010850 electrons x Angstroem
 Tr[quadrupol]      -641.152892

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.096870 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50395E-01    rms(broyden)= 0.50390E-01
  rms(prec ) = 0.54194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4018
  0.4018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.52282899
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39528.88399627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.59423407
  PAW double counting   =     11185.19140861   -10880.53119404
  entropy T*S    EENTRO =        -0.01466474
  eigenvalues    EBANDS =      -462.07944253
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06656315 eV

  energy without entropy =      -76.05189842  energy(sigma->0) =      -76.05923078


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




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


    POTLOK:  cpu time      0.1000: real time      0.1001
    SETDIJ:  cpu time      2.9080: real time      2.9090
     EDDAV:  cpu time      2.3539: real time      2.3545
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3087: real time      0.3088
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      5.7669: real time      5.7688

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.5037576E-03  (-0.2004981E-02)
 number of electron     126.0000010 magnetization       0.5431934
 augmentation part       37.8279575 magnetization       0.3123593

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.014271 electrons x Angstroem
 Tr[quadrupol]      -641.166254

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000034 eV
 added-field ion interaction          0.127409 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63923E-01    rms(broyden)= 0.63923E-01
  rms(prec ) = 0.73072E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4279
  0.6814  0.1745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.55335373
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.25523277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60066466
  PAW double counting   =     11184.18382264   -10879.51958974
  entropy T*S    EENTRO =        -0.01239165
  eigenvalues    EBANDS =      -461.75195655
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06706691 eV

  energy without entropy =      -76.05467527  energy(sigma->0) =      -76.06087109


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




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


    POTLOK:  cpu time      0.1010: real time      0.1011
    SETDIJ:  cpu time      2.9105: real time      2.9115
     EDDAV:  cpu time      2.3343: real time      2.3348
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3387: real time      0.3387
    MIXING:  cpu time      0.0967: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      5.7820: real time      5.7837

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1147166E-02  (-0.7138615E-03)
 number of electron     126.0000010 magnetization       0.5436749
 augmentation part       37.8267002 magnetization       0.2902877

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006437 electrons x Angstroem
 Tr[quadrupol]      -641.160010

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.057467 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23678E-01    rms(broyden)= 0.23677E-01
  rms(prec ) = 0.30404E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5381
  1.0596  0.4157  0.1391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48343764
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.24543143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60629925
  PAW double counting   =     11183.66171620   -10878.99447374
  entropy T*S    EENTRO =        -0.01481834
  eigenvalues    EBANDS =      -461.69691209
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06591975 eV

  energy without entropy =      -76.05110141  energy(sigma->0) =      -76.05851058


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1133: real time      0.1134
    SETDIJ:  cpu time      2.9082: real time      2.9089
     EDDAV:  cpu time      2.3114: real time      2.3120
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3100: real time      0.3100
    MIXING:  cpu time      0.0970: real time      0.0970
    --------------------------------------------
      LOOP:  cpu time      5.7407: real time      5.7421

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.4556696E-04  (-0.2895245E-03)
 number of electron     126.0000010 magnetization       0.5439703
 augmentation part       37.8290722 magnetization       0.3040151

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.013784 electrons x Angstroem
 Tr[quadrupol]      -641.159775

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000031 eV
 added-field ion interaction          0.123063 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28960E-01    rms(broyden)= 0.28960E-01
  rms(prec ) = 0.36106E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6862
  1.6161  0.6956  0.3121  0.1211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.54900990
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.15526999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60766057
  PAW double counting   =     11182.82882767   -10878.15017988
  entropy T*S    EENTRO =        -0.01277599
  eigenvalues    EBANDS =      -461.86740922
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06587418 eV

  energy without entropy =      -76.05309819  energy(sigma->0) =      -76.05948618


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1011: real time      0.1012
    SETDIJ:  cpu time      2.9091: real time      2.9099
     EDDAV:  cpu time      2.3446: real time      2.3454
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3082: real time      0.3083
    MIXING:  cpu time      0.0980: real time      0.0980
    --------------------------------------------
      LOOP:  cpu time      5.7619: real time      5.7636

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.4883281E-03  (-0.1614580E-03)
 number of electron     126.0000010 magnetization       0.5442747
 augmentation part       37.8260077 magnetization       0.2970181

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010225 electrons x Angstroem
 Tr[quadrupol]      -641.166381

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.091288 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10038E-01    rms(broyden)= 0.10038E-01
  rms(prec ) = 0.10726E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.3368  0.7744  0.4533  0.3106  0.1214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51724845
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.36731761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60609809
  PAW double counting   =     11182.25694545   -10877.56049156
  entropy T*S    EENTRO =        -0.01417742
  eigenvalues    EBANDS =      -461.63795401
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06538585 eV

  energy without entropy =      -76.05120843  energy(sigma->0) =      -76.05829714


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1014: real time      0.1015
    SETDIJ:  cpu time      2.9103: real time      2.9118
     EDDAV:  cpu time      2.3856: real time      2.3868
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3062: real time      0.3064
    MIXING:  cpu time      0.0991: real time      0.0991
    --------------------------------------------
      LOOP:  cpu time      5.8035: real time      5.8064

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.7708890E-04  (-0.1675294E-04)
 number of electron     126.0000010 magnetization       0.5444592
 augmentation part       37.8272304 magnetization       0.2954013

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010120 electrons x Angstroem
 Tr[quadrupol]      -641.163297

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.090355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43999E-02    rms(broyden)= 0.43997E-02
  rms(prec ) = 0.47692E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.4853  0.8664  0.5829  0.1215  0.3046  0.4146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51631579
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.31246824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60864845
  PAW double counting   =     11181.64803469   -10876.94254196
  entropy T*S    EENTRO =        -0.01384222
  eigenvalues    EBANDS =      -461.70371803
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06530876 eV

  energy without entropy =      -76.05146654  energy(sigma->0) =      -76.05838765


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




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


    POTLOK:  cpu time      0.1013: real time      0.1014
    SETDIJ:  cpu time      2.9104: real time      2.9112
     EDDAV:  cpu time      2.4607: real time      2.4612
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3210: real time      0.3212
    MIXING:  cpu time      0.1011: real time      0.1012
    --------------------------------------------
      LOOP:  cpu time      5.8955: real time      5.8971

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.1115317E-04  (-0.3775433E-05)
 number of electron     126.0000010 magnetization       0.5447305
 augmentation part       37.8272802 magnetization       0.2961576

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009931 electrons x Angstroem
 Tr[quadrupol]      -641.162049

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.088669 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18956E-02    rms(broyden)= 0.18953E-02
  rms(prec ) = 0.21596E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8476
  2.4631  1.0577  1.0577  0.1215  0.3061  0.5019  0.4251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51463038
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.29278892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60952711
  PAW double counting   =     11181.66654969   -10876.96023421
  entropy T*S    EENTRO =        -0.01396110
  eigenvalues    EBANDS =      -461.72328332
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06529761 eV

  energy without entropy =      -76.05133651  energy(sigma->0) =      -76.05831706


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1116: real time      0.1116
    SETDIJ:  cpu time      2.9016: real time      2.9022
     EDDAV:  cpu time      2.3660: real time      2.3666
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3140: real time      0.3140
    MIXING:  cpu time      0.1016: real time      0.1016
    --------------------------------------------
      LOOP:  cpu time      5.7955: real time      5.7970

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.9438911E-05  (-0.3789124E-05)
 number of electron     126.0000010 magnetization       0.5448604
 augmentation part       37.8271767 magnetization       0.2975946

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010210 electrons x Angstroem
 Tr[quadrupol]      -641.161567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.091161 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28413E-02    rms(broyden)= 0.28412E-02
  rms(prec ) = 0.33306E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8685
  2.4394  1.2677  1.2677  0.1215  0.3055  0.6018  0.5153  0.4289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51712169
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.27948115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60928448
  PAW double counting   =     11181.81385577   -10877.10667571
  entropy T*S    EENTRO =        -0.01381155
  eigenvalues    EBANDS =      -461.73986335
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06530705 eV

  energy without entropy =      -76.05149550  energy(sigma->0) =      -76.05840127


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1037: real time      0.1038
    SETDIJ:  cpu time      2.9072: real time      2.9079
     EDDAV:  cpu time      2.4219: real time      2.4225
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3209: real time      0.3209
    MIXING:  cpu time      0.1051: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time      5.8596: real time      5.8610

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.6095128E-05  (-0.8694983E-06)
 number of electron     126.0000010 magnetization       0.5449602
 augmentation part       37.8271765 magnetization       0.2972137

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010109 electrons x Angstroem
 Tr[quadrupol]      -641.161443

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.090251 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14290E-02    rms(broyden)= 0.14290E-02
  rms(prec ) = 0.17659E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8588
  2.4763  1.4323  1.1726  0.8568  0.1215  0.3065  0.5085  0.4499  0.4048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51621191
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.27811830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60904185
  PAW double counting   =     11181.87669894   -10877.16965240
  entropy T*S    EENTRO =        -0.01386943
  eigenvalues    EBANDS =      -461.73988847
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06531314 eV

  energy without entropy =      -76.05144372  energy(sigma->0) =      -76.05837843


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1015: real time      0.1017
    SETDIJ:  cpu time      2.9113: real time      2.9120
     EDDAV:  cpu time      1.9304: real time      1.9309
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3077: real time      0.3079
    MIXING:  cpu time      0.1050: real time      0.1051
    --------------------------------------------
      LOOP:  cpu time      5.3567: real time      5.3584

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.6032897E-05  (-0.3263809E-06)
 number of electron     126.0000010 magnetization       0.5450755
 augmentation part       37.8271256 magnetization       0.2968888

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009942 electrons x Angstroem
 Tr[quadrupol]      -641.161299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.088767 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20773E-03    rms(broyden)= 0.20771E-03
  rms(prec ) = 0.21857E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8703
  2.4724  1.5800  1.0513  1.0513  0.7696  0.1215  0.5250  0.3064  0.4435  0.3824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51472880
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.27837502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60905867
  PAW double counting   =     11181.88924970   -10877.18214792
  entropy T*S    EENTRO =        -0.01390074
  eigenvalues    EBANDS =      -461.73819543
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06531918 eV

  energy without entropy =      -76.05141844  energy(sigma->0) =      -76.05836881


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1009: real time      0.1010
    SETDIJ:  cpu time      2.9080: real time      2.9090
     EDDAV:  cpu time      1.9345: real time      1.9357
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3061: real time      0.3061
    MIXING:  cpu time      0.1175: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time      5.3678: real time      5.3702

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.8523151E-05  (-0.3432841E-07)
 number of electron     126.0000010 magnetization       0.5451780
 augmentation part       37.8271204 magnetization       0.2969808

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009917 electrons x Angstroem
 Tr[quadrupol]      -641.161407

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.088540 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11314E-03    rms(broyden)= 0.11313E-03
  rms(prec ) = 0.14202E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8952
  2.5350  1.6174  1.2309  1.2309  0.1215  0.7330  0.7330  0.3064  0.5142  0.4437
  0.3808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51450170
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.28432427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60908735
  PAW double counting   =     11181.90673882   -10877.19969585
  entropy T*S    EENTRO =        -0.01390920
  eigenvalues    EBANDS =      -461.73198901
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06532770 eV

  energy without entropy =      -76.05141850  energy(sigma->0) =      -76.05837310


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1137: real time      0.1137
    SETDIJ:  cpu time      2.9071: real time      2.9079
     EDDAV:  cpu time      1.9024: real time      1.9030
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3057: real time      0.3057
    MIXING:  cpu time      0.1188: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time      5.3484: real time      5.3500

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.7380717E-05  (-0.7158923E-08)
 number of electron     126.0000010 magnetization       0.5452564
 augmentation part       37.8271269 magnetization       0.2970875

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009924 electrons x Angstroem
 Tr[quadrupol]      -641.161451

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.088605 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11008E-03    rms(broyden)= 0.11008E-03
  rms(prec ) = 0.11477E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9031
  2.5601  1.7173  1.3038  1.3038  0.8161  0.8161  0.1215  0.3064  0.5604  0.5045
  0.4493  0.3783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51456708
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.28727441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60909026
  PAW double counting   =     11181.90918271   -10877.20216207
  entropy T*S    EENTRO =        -0.01390469
  eigenvalues    EBANDS =      -461.72909672
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06533508 eV

  energy without entropy =      -76.05143039  energy(sigma->0) =      -76.05838274


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1126
    SETDIJ:  cpu time      2.9143: real time      2.9154
     EDDAV:  cpu time      1.9168: real time      1.9174
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3214: real time      0.3215
    MIXING:  cpu time      0.1241: real time      0.1241
    --------------------------------------------
      LOOP:  cpu time      5.3898: real time      5.3918

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.5845744E-05  (-0.1760449E-08)
 number of electron     126.0000010 magnetization       0.5453902
 augmentation part       37.8271281 magnetization       0.2972119

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009915 electrons x Angstroem
 Tr[quadrupol]      -641.161463

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.088524 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80801E-04    rms(broyden)= 0.80801E-04
  rms(prec ) = 0.84500E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9464
  2.6074  2.0802  1.3788  1.3788  0.9673  0.9673  0.1215  0.6756  0.3064  0.3795
  0.5213  0.4452  0.4737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51448524
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.28899110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60909182
  PAW double counting   =     11181.90654424   -10877.19954288
  entropy T*S    EENTRO =        -0.01390368
  eigenvalues    EBANDS =      -461.72728734
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06534093 eV

  energy without entropy =      -76.05143724  energy(sigma->0) =      -76.05838908


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1130: real time      0.1130
    SETDIJ:  cpu time      2.9120: real time      2.9134
     EDDAV:  cpu time      1.9264: real time      1.9277
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3131: real time      0.3131
    MIXING:  cpu time      0.1217: real time      0.1217
    --------------------------------------------
      LOOP:  cpu time      5.3869: real time      5.3898

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.9598145E-05  (-0.2343183E-08)
 number of electron     126.0000010 magnetization       0.5455196
 augmentation part       37.8271252 magnetization       0.2973157

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009899 electrons x Angstroem
 Tr[quadrupol]      -641.161474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.088381 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42238E-04    rms(broyden)= 0.42238E-04
  rms(prec ) = 0.43187E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9985
  2.7995  2.3806  1.7339  1.2614  1.2614  0.1215  0.9001  0.7239  0.7239  0.3064
  0.5113  0.3780  0.4487  0.4282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51434237
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.29167491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60909643
  PAW double counting   =     11181.90148382   -10877.19450005
  entropy T*S    EENTRO =        -0.01390581
  eigenvalues    EBANDS =      -461.72445514
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06535052 eV

  energy without entropy =      -76.05144471  energy(sigma->0) =      -76.05839762


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1121
    SETDIJ:  cpu time      2.8931: real time      2.8939
     EDDAV:  cpu time      1.8989: real time      1.8995
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3105: real time      0.3105
    MIXING:  cpu time      0.1227: real time      0.1228
    --------------------------------------------
      LOOP:  cpu time      5.3381: real time      5.3396

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.8338713E-05  (-0.2033954E-08)
 number of electron     126.0000010 magnetization       0.5457029
 augmentation part       37.8271225 magnetization       0.2974811

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009883 electrons x Angstroem
 Tr[quadrupol]      -641.161489

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.088240 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37301E-04    rms(broyden)= 0.37301E-04
  rms(prec ) = 0.41446E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0917
  3.7932  2.4938  1.9156  1.3331  1.3331  0.9649  0.8528  0.8528  0.1215  0.6359
  0.3064  0.5182  0.3783  0.4472  0.4289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51420224
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.29427491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60910588
  PAW double counting   =     11181.89712063   -10877.19014138
  entropy T*S    EENTRO =        -0.01390718
  eigenvalues    EBANDS =      -461.72172689
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06535886 eV

  energy without entropy =      -76.05145168  energy(sigma->0) =      -76.05840527


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      2.8892: real time      2.8900
     EDDAV:  cpu time      1.9285: real time      1.9290
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3168: real time      0.3169
    MIXING:  cpu time      0.1164: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time      5.3617: real time      5.3632

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.9190473E-05  (-0.4121149E-08)
 number of electron     126.0000010 magnetization       0.5458386
 augmentation part       37.8271219 magnetization       0.2976027

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009868 electrons x Angstroem
 Tr[quadrupol]      -641.161512

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.088103 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30225E-04    rms(broyden)= 0.30225E-04
  rms(prec ) = 0.32594E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3284
  7.0821  2.5632  2.0488  1.5425  1.5425  1.0266  1.0266  0.1215  0.7952  0.7952
  0.3064  0.6308  0.5169  0.3784  0.4471  0.4307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51406463
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.29752007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60911617
  PAW double counting   =     11181.89408037   -10877.18711135
  entropy T*S    EENTRO =        -0.01390751
  eigenvalues    EBANDS =      -461.71835306
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06536805 eV

  energy without entropy =      -76.05146055  energy(sigma->0) =      -76.05841430


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0889: real time      0.0890
    SETDIJ:  cpu time      2.8873: real time      2.8886
     EDDAV:  cpu time      1.9092: real time      1.9098
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3176: real time      0.3177
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      5.3228: real time      5.3249

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2935223E-05  (-0.2492364E-08)
 number of electron     126.0000010 magnetization       0.5458639
 augmentation part       37.8271221 magnetization       0.2976183

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009861 electrons x Angstroem
 Tr[quadrupol]      -641.161523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.088040 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17155E-04    rms(broyden)= 0.17155E-04
  rms(prec ) = 0.17717E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3854
  8.1299  2.6104  2.3474  1.5351  1.5351  1.1100  1.1100  0.1215  0.8192  0.8192
  0.3064  0.6886  0.6464  0.5165  0.3784  0.4469  0.4310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51400148
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.29924985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60912216
  PAW double counting   =     11181.89447756   -10877.18751273
  entropy T*S    EENTRO =        -0.01390711
  eigenvalues    EBANDS =      -461.71656526
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06537099 eV

  energy without entropy =      -76.05146388  energy(sigma->0) =      -76.05841743


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




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0889: real time      0.0890
    SETDIJ:  cpu time      2.8881: real time      2.8888
     EDDAV:  cpu time      1.9014: real time      1.9018
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8792: real time      4.8804

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1230728E-06  (-0.2186087E-09)
 number of electron     126.0000010 magnetization       0.5458639
 augmentation part       37.8271221 magnetization       0.2976183

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009861 electrons x Angstroem
 Tr[quadrupol]      -641.161523

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.088043 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51400507
  Ewald energy   TEWEN  =     30095.40326081
  -Hartree energ DENC   =    -39529.29915549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60912185
  PAW double counting   =     11181.89531533   -10877.18834514
  entropy T*S    EENTRO =        -0.01390716
  eigenvalues    EBANDS =      -461.71666809
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06537086 eV

  energy without entropy =      -76.05146371  energy(sigma->0) =      -76.05841729


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7687       2 -73.8045       3 -73.8045       4 -73.8045       5 -74.1245
       6 -74.1245       7 -74.3460       8 -74.1245       9 -74.3365      10 -74.3365
      11 -74.3365      12 -73.5070      13 -77.0787
 
 
 
 E-fermi :   0.0090     XC(G=0):  -5.4885     alpha+bet : -5.6399

 val. band max:       -0.0303921543   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0469566425   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0773487968
 Fermi energy:         0.0090184742

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7151      1.00000
      2      -9.2284      1.00000
      3      -7.7081      1.00000
      4      -7.2364      1.00000
      5      -7.1301      1.00000
      6      -7.1301      1.00000
      7      -6.8104      1.00000
      8      -6.6695      1.00000
      9      -6.6695      1.00000
     10      -6.6548      1.00000
     11      -6.2356      1.00000
     12      -6.2356      1.00000
     13      -6.2167      1.00000
     14      -5.8795      1.00000
     15      -5.8795      1.00000
     16      -5.8508      1.00000
     17      -5.4763      1.00000
     18      -5.4763      1.00000
     19      -4.5056      1.00000
     20      -4.3070      1.00000
     21      -4.1728      1.00000
     22      -4.1728      1.00000
     23      -3.9926      1.00000
     24      -3.9926      1.00000
     25      -3.9386      1.00000
     26      -3.7145      1.00000
     27      -3.7145      1.00000
     28      -3.3336      1.00000
     29      -3.3172      1.00000
     30      -3.3172      1.00000
     31      -3.2028      1.00000
     32      -3.2028      1.00000
     33      -2.9520      1.00000
     34      -2.8598      1.00000
     35      -2.8598      1.00000
     36      -2.7879      1.00000
     37      -2.4684      1.00000
     38      -2.4684      1.00000
     39      -2.3239      1.00000
     40      -1.7125      1.00000
     41      -1.5858      1.00000
     42      -1.5858      1.00000
     43      -1.4284      1.00000
     44      -1.4284      1.00000
     45      -1.1804      1.00000
     46      -1.1804      1.00000
     47      -1.0220      1.00000
     48      -0.7250      1.00000
     49      -0.7250      1.00000
     50      -0.5369      1.00000
     51      -0.4615      1.00000
     52      -0.4615      1.00000
     53      -0.4560      1.00000
     54      -0.2384      1.00000
     55      -0.2384      1.00000
     56      -0.1944      1.00000
     57      -0.0883      0.99704
     58      -0.0883      0.99704
     59      -0.0418      0.92473
     60      -0.0304      0.86751
     61      -0.0304      0.86751
     62       0.0876      0.01307
     63       0.3269      0.00000
     64       0.3269      0.00000
     65       0.3532      0.00000
     66       0.3982      0.00000
     67       0.3982      0.00000
     68       0.8585      0.00000
     69       1.3164      0.00000
     70       1.3164      0.00000
     71       1.6719      0.00000
     72       2.5829      0.00000
     73       2.5829      0.00000
     74       2.7304      0.00000
     75       2.7560      0.00000
     76       2.7560      0.00000
     77       4.2600      0.00000
     78       5.4372      0.00000
     79       5.8370      0.00000
     80       5.9287      0.00000
     81       5.9287      0.00000
     82       6.0344      0.00000
     83       6.3016      0.00000
     84       6.3016      0.00000
     85       6.5140      0.00000
     86       6.7844      0.00000
     87       7.3471      0.00000
     88       7.6957      0.00000
     89       7.6957      0.00000
     90       8.2583      0.00000
     91       8.6454      0.00000
     92       9.4594      0.00000
     93       9.7157      0.00000
     94       9.7157      0.00000
     95      10.6332      0.00000
     96      10.6333      0.00000
     97      10.8258      0.00000
     98      11.0885      0.00000
     99      11.0885      0.00000
    100      11.1103      0.00000
    101      11.2033      0.00000
    102      11.2033      0.00000
    103      11.2564      0.00000
    104      11.5862      0.00000
    105      12.0438      0.00000
    106      12.1974      0.00000
    107      12.1974      0.00000
    108      12.2825      0.00000
    109      12.5335      0.00000
    110      12.5335      0.00000
    111      12.6158      0.00000
    112      12.7647      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6838      1.00000
      2      -7.7977      1.00000
      3      -7.4011      1.00000
      4      -6.9776      1.00000
      5      -6.5129      1.00000
      6      -6.3415      1.00000
      7      -6.0730      1.00000
      8      -5.8799      1.00000
      9      -5.7315      1.00000
     10      -5.6200      1.00000
     11      -5.5810      1.00000
     12      -5.4587      1.00000
     13      -5.3545      1.00000
     14      -5.1141      1.00000
     15      -5.0844      1.00000
     16      -5.0633      1.00000
     17      -4.9503      1.00000
     18      -4.7411      1.00000
     19      -4.7336      1.00000
     20      -4.6580      1.00000
     21      -4.3956      1.00000
     22      -4.3176      1.00000
     23      -4.2735      1.00000
     24      -4.2081      1.00000
     25      -4.1843      1.00000
     26      -4.1767      1.00000
     27      -3.8376      1.00000
     28      -3.7592      1.00000
     29      -3.6329      1.00000
     30      -3.5818      1.00000
     31      -3.4059      1.00000
     32      -3.3100      1.00000
     33      -3.2378      1.00000
     34      -3.1249      1.00000
     35      -3.0937      1.00000
     36      -3.0689      1.00000
     37      -2.9965      1.00000
     38      -2.9009      1.00000
     39      -2.8556      1.00000
     40      -2.7396      1.00000
     41      -2.6042      1.00000
     42      -2.5540      1.00000
     43      -2.4849      1.00000
     44      -2.3210      1.00000
     45      -2.2298      1.00000
     46      -2.1657      1.00000
     47      -2.1036      1.00000
     48      -2.0161      1.00000
     49      -1.8961      1.00000
     50      -1.7929      1.00000
     51      -1.7449      1.00000
     52      -1.6547      1.00000
     53      -1.6281      1.00000
     54      -1.5460      1.00000
     55      -1.2554      1.00000
     56      -1.1033      1.00000
     57      -1.0837      1.00000
     58      -0.9218      1.00000
     59      -0.7408      1.00000
     60      -0.6530      1.00000
     61      -0.5856      1.00000
     62      -0.3424      1.00000
     63      -0.2979      1.00000
     64      -0.1411      0.99999
     65       0.0470      0.14162
     66       0.1820      0.00000
     67       0.3849      0.00000
     68       0.9908      0.00000
     69       1.7467      0.00000
     70       1.9494      0.00000
     71       2.0414      0.00000
     72       2.2520      0.00000
     73       3.1886      0.00000
     74       3.4982      0.00000
     75       4.6081      0.00000
     76       4.8074      0.00000
     77       5.2606      0.00000
     78       5.4797      0.00000
     79       6.7309      0.00000
     80       6.8919      0.00000
     81       7.3869      0.00000
     82       7.4646      0.00000
     83       7.5838      0.00000
     84       7.6334      0.00000
     85       7.8514      0.00000
     86       7.8646      0.00000
     87       7.9285      0.00000
     88       8.3699      0.00000
     89       8.3926      0.00000
     90       8.4851      0.00000
     91       9.5820      0.00000
     92       9.6414      0.00000
     93       9.6935      0.00000
     94       9.7177      0.00000
     95       9.7188      0.00000
     96       9.8183      0.00000
     97      10.1115      0.00000
     98      10.2366      0.00000
     99      10.5828      0.00000
    100      10.7706      0.00000
    101      10.9949      0.00000
    102      11.0556      0.00000
    103      11.5753      0.00000
    104      11.8012      0.00000
    105      11.9498      0.00000
    106      12.1305      0.00000
    107      12.5164      0.00000
    108      12.6032      0.00000
    109      12.7455      0.00000
    110      12.7650      0.00000
    111      12.9159      0.00000
    112      12.9796      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6838      1.00000
      2      -7.7977      1.00000
      3      -7.4011      1.00000
      4      -6.9776      1.00000
      5      -6.5129      1.00000
      6      -6.3415      1.00000
      7      -6.0730      1.00000
      8      -5.8799      1.00000
      9      -5.7315      1.00000
     10      -5.6200      1.00000
     11      -5.5810      1.00000
     12      -5.4587      1.00000
     13      -5.3545      1.00000
     14      -5.1141      1.00000
     15      -5.0844      1.00000
     16      -5.0633      1.00000
     17      -4.9503      1.00000
     18      -4.7411      1.00000
     19      -4.7336      1.00000
     20      -4.6580      1.00000
     21      -4.3956      1.00000
     22      -4.3176      1.00000
     23      -4.2735      1.00000
     24      -4.2081      1.00000
     25      -4.1843      1.00000
     26      -4.1767      1.00000
     27      -3.8376      1.00000
     28      -3.7592      1.00000
     29      -3.6329      1.00000
     30      -3.5818      1.00000
     31      -3.4059      1.00000
     32      -3.3100      1.00000
     33      -3.2378      1.00000
     34      -3.1249      1.00000
     35      -3.0937      1.00000
     36      -3.0689      1.00000
     37      -2.9965      1.00000
     38      -2.9009      1.00000
     39      -2.8556      1.00000
     40      -2.7396      1.00000
     41      -2.6042      1.00000
     42      -2.5540      1.00000
     43      -2.4849      1.00000
     44      -2.3210      1.00000
     45      -2.2298      1.00000
     46      -2.1657      1.00000
     47      -2.1036      1.00000
     48      -2.0161      1.00000
     49      -1.8961      1.00000
     50      -1.7929      1.00000
     51      -1.7449      1.00000
     52      -1.6547      1.00000
     53      -1.6281      1.00000
     54      -1.5460      1.00000
     55      -1.2554      1.00000
     56      -1.1033      1.00000
     57      -1.0837      1.00000
     58      -0.9218      1.00000
     59      -0.7408      1.00000
     60      -0.6530      1.00000
     61      -0.5856      1.00000
     62      -0.3424      1.00000
     63      -0.2979      1.00000
     64      -0.1411      0.99999
     65       0.0470      0.14162
     66       0.1820      0.00000
     67       0.3849      0.00000
     68       0.9908      0.00000
     69       1.7467      0.00000
     70       1.9494      0.00000
     71       2.0414      0.00000
     72       2.2520      0.00000
     73       3.1886      0.00000
     74       3.4982      0.00000
     75       4.6081      0.00000
     76       4.8074      0.00000
     77       5.2606      0.00000
     78       5.4797      0.00000
     79       6.7309      0.00000
     80       6.8919      0.00000
     81       7.3869      0.00000
     82       7.4646      0.00000
     83       7.5838      0.00000
     84       7.6334      0.00000
     85       7.8514      0.00000
     86       7.8646      0.00000
     87       7.9285      0.00000
     88       8.3699      0.00000
     89       8.3926      0.00000
     90       8.4851      0.00000
     91       9.5820      0.00000
     92       9.6414      0.00000
     93       9.6935      0.00000
     94       9.7177      0.00000
     95       9.7188      0.00000
     96       9.8183      0.00000
     97      10.1115      0.00000
     98      10.2366      0.00000
     99      10.5828      0.00000
    100      10.7706      0.00000
    101      10.9949      0.00000
    102      11.0556      0.00000
    103      11.5753      0.00000
    104      11.8012      0.00000
    105      11.9498      0.00000
    106      12.1305      0.00000
    107      12.5164      0.00000
    108      12.6032      0.00000
    109      12.7455      0.00000
    110      12.7650      0.00000
    111      12.9159      0.00000
    112      12.9796      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6838      1.00000
      2      -7.7977      1.00000
      3      -7.4011      1.00000
      4      -6.9776      1.00000
      5      -6.5129      1.00000
      6      -6.3415      1.00000
      7      -6.0730      1.00000
      8      -5.8799      1.00000
      9      -5.7315      1.00000
     10      -5.6200      1.00000
     11      -5.5810      1.00000
     12      -5.4587      1.00000
     13      -5.3545      1.00000
     14      -5.1141      1.00000
     15      -5.0844      1.00000
     16      -5.0633      1.00000
     17      -4.9503      1.00000
     18      -4.7411      1.00000
     19      -4.7336      1.00000
     20      -4.6580      1.00000
     21      -4.3956      1.00000
     22      -4.3176      1.00000
     23      -4.2735      1.00000
     24      -4.2081      1.00000
     25      -4.1843      1.00000
     26      -4.1767      1.00000
     27      -3.8376      1.00000
     28      -3.7592      1.00000
     29      -3.6329      1.00000
     30      -3.5818      1.00000
     31      -3.4059      1.00000
     32      -3.3100      1.00000
     33      -3.2378      1.00000
     34      -3.1249      1.00000
     35      -3.0937      1.00000
     36      -3.0689      1.00000
     37      -2.9965      1.00000
     38      -2.9009      1.00000
     39      -2.8556      1.00000
     40      -2.7396      1.00000
     41      -2.6042      1.00000
     42      -2.5540      1.00000
     43      -2.4849      1.00000
     44      -2.3210      1.00000
     45      -2.2298      1.00000
     46      -2.1657      1.00000
     47      -2.1036      1.00000
     48      -2.0161      1.00000
     49      -1.8961      1.00000
     50      -1.7929      1.00000
     51      -1.7449      1.00000
     52      -1.6547      1.00000
     53      -1.6281      1.00000
     54      -1.5460      1.00000
     55      -1.2554      1.00000
     56      -1.1033      1.00000
     57      -1.0837      1.00000
     58      -0.9218      1.00000
     59      -0.7408      1.00000
     60      -0.6530      1.00000
     61      -0.5856      1.00000
     62      -0.3424      1.00000
     63      -0.2979      1.00000
     64      -0.1411      0.99999
     65       0.0470      0.14162
     66       0.1820      0.00000
     67       0.3849      0.00000
     68       0.9908      0.00000
     69       1.7467      0.00000
     70       1.9494      0.00000
     71       2.0414      0.00000
     72       2.2520      0.00000
     73       3.1886      0.00000
     74       3.4982      0.00000
     75       4.6081      0.00000
     76       4.8074      0.00000
     77       5.2606      0.00000
     78       5.4797      0.00000
     79       6.7309      0.00000
     80       6.8919      0.00000
     81       7.3869      0.00000
     82       7.4646      0.00000
     83       7.5838      0.00000
     84       7.6334      0.00000
     85       7.8514      0.00000
     86       7.8646      0.00000
     87       7.9285      0.00000
     88       8.3699      0.00000
     89       8.3926      0.00000
     90       8.4851      0.00000
     91       9.5820      0.00000
     92       9.6414      0.00000
     93       9.6935      0.00000
     94       9.7177      0.00000
     95       9.7188      0.00000
     96       9.8183      0.00000
     97      10.1115      0.00000
     98      10.2366      0.00000
     99      10.5828      0.00000
    100      10.7706      0.00000
    101      10.9949      0.00000
    102      11.0556      0.00000
    103      11.5753      0.00000
    104      11.8012      0.00000
    105      11.9498      0.00000
    106      12.1305      0.00000
    107      12.5164      0.00000
    108      12.6032      0.00000
    109      12.7455      0.00000
    110      12.7650      0.00000
    111      12.9159      0.00000
    112      12.9796      0.00000
 Fermi energy:         0.0090184742

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7233      1.00000
      2      -9.2161      1.00000
      3      -7.7112      1.00000
      4      -7.2160      1.00000
      5      -7.1362      1.00000
      6      -7.1362      1.00000
      7      -6.8044      1.00000
      8      -6.6065      1.00000
      9      -6.6065      1.00000
     10      -6.5682      1.00000
     11      -6.2233      1.00000
     12      -6.2233      1.00000
     13      -6.2047      1.00000
     14      -5.8616      1.00000
     15      -5.8616      1.00000
     16      -5.8190      1.00000
     17      -5.4706      1.00000
     18      -5.4706      1.00000
     19      -4.5066      1.00000
     20      -4.2747      1.00000
     21      -4.1684      1.00000
     22      -4.1684      1.00000
     23      -3.9630      1.00000
     24      -3.9630      1.00000
     25      -3.9055      1.00000
     26      -3.6111      1.00000
     27      -3.6111      1.00000
     28      -3.3213      1.00000
     29      -3.2939      1.00000
     30      -3.2939      1.00000
     31      -3.2000      1.00000
     32      -3.2000      1.00000
     33      -2.9184      1.00000
     34      -2.8261      1.00000
     35      -2.8261      1.00000
     36      -2.7854      1.00000
     37      -2.4635      1.00000
     38      -2.4635      1.00000
     39      -2.3216      1.00000
     40      -1.7133      1.00000
     41      -1.5527      1.00000
     42      -1.5527      1.00000
     43      -1.3924      1.00000
     44      -1.3924      1.00000
     45      -1.1726      1.00000
     46      -1.1726      1.00000
     47      -1.0003      1.00000
     48      -0.7140      1.00000
     49      -0.7140      1.00000
     50      -0.5295      1.00000
     51      -0.4384      1.00000
     52      -0.4384      1.00000
     53      -0.4322      1.00000
     54      -0.2103      1.00000
     55      -0.2103      1.00000
     56      -0.1718      1.00000
     57      -0.0712      0.98833
     58      -0.0712      0.98833
     59      -0.0392      0.91379
     60       0.1192      0.00092
     61       0.1192      0.00092
     62       0.1517      0.00003
     63       0.3344      0.00000
     64       0.3344      0.00000
     65       0.3762      0.00000
     66       0.4217      0.00000
     67       0.4217      0.00000
     68       0.8584      0.00000
     69       1.3162      0.00000
     70       1.3162      0.00000
     71       1.6905      0.00000
     72       2.5940      0.00000
     73       2.5940      0.00000
     74       2.7541      0.00000
     75       2.7943      0.00000
     76       2.7943      0.00000
     77       4.2738      0.00000
     78       5.4658      0.00000
     79       5.8487      0.00000
     80       5.9481      0.00000
     81       5.9481      0.00000
     82       6.0444      0.00000
     83       6.3172      0.00000
     84       6.3172      0.00000
     85       6.5885      0.00000
     86       6.8264      0.00000
     87       7.3546      0.00000
     88       7.7099      0.00000
     89       7.7099      0.00000
     90       8.2992      0.00000
     91       8.6760      0.00000
     92       9.4650      0.00000
     93       9.7200      0.00000
     94       9.7200      0.00000
     95      10.6436      0.00000
     96      10.6436      0.00000
     97      10.8489      0.00000
     98      11.0900      0.00000
     99      11.0900      0.00000
    100      11.1214      0.00000
    101      11.2070      0.00000
    102      11.2070      0.00000
    103      11.2642      0.00000
    104      11.6179      0.00000
    105      12.0747      0.00000
    106      12.2369      0.00000
    107      12.2369      0.00000
    108      12.3096      0.00000
    109      12.5905      0.00000
    110      12.5905      0.00000
    111      12.6777      0.00000
    112      12.7734      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6920      1.00000
      2      -7.7953      1.00000
      3      -7.3882      1.00000
      4      -6.9659      1.00000
      5      -6.5191      1.00000
      6      -6.3414      1.00000
      7      -6.0629      1.00000
      8      -5.8556      1.00000
      9      -5.6969      1.00000
     10      -5.6040      1.00000
     11      -5.5558      1.00000
     12      -5.4422      1.00000
     13      -5.3299      1.00000
     14      -5.0581      1.00000
     15      -5.0437      1.00000
     16      -4.9871      1.00000
     17      -4.9304      1.00000
     18      -4.7261      1.00000
     19      -4.7164      1.00000
     20      -4.6434      1.00000
     21      -4.3749      1.00000
     22      -4.2634      1.00000
     23      -4.2246      1.00000
     24      -4.1840      1.00000
     25      -4.1570      1.00000
     26      -4.1442      1.00000
     27      -3.8102      1.00000
     28      -3.7375      1.00000
     29      -3.6340      1.00000
     30      -3.5672      1.00000
     31      -3.3846      1.00000
     32      -3.2993      1.00000
     33      -3.2284      1.00000
     34      -3.1207      1.00000
     35      -3.0728      1.00000
     36      -3.0503      1.00000
     37      -2.9858      1.00000
     38      -2.8816      1.00000
     39      -2.8390      1.00000
     40      -2.7253      1.00000
     41      -2.5608      1.00000
     42      -2.5135      1.00000
     43      -2.4704      1.00000
     44      -2.2688      1.00000
     45      -2.1360      1.00000
     46      -2.1294      1.00000
     47      -2.0770      1.00000
     48      -1.9921      1.00000
     49      -1.8713      1.00000
     50      -1.7783      1.00000
     51      -1.7241      1.00000
     52      -1.6442      1.00000
     53      -1.6018      1.00000
     54      -1.5303      1.00000
     55      -1.2207      1.00000
     56      -1.0719      1.00000
     57      -1.0502      1.00000
     58      -0.8976      1.00000
     59      -0.7145      1.00000
     60      -0.6291      1.00000
     61      -0.5595      1.00000
     62      -0.3152      1.00000
     63      -0.2771      1.00000
     64      -0.1093      0.99959
     65       0.0984      0.00573
     66       0.2458      0.00000
     67       0.3850      0.00000
     68       0.9928      0.00000
     69       1.7675      0.00000
     70       1.9578      0.00000
     71       2.0870      0.00000
     72       2.2932      0.00000
     73       3.1942      0.00000
     74       3.5083      0.00000
     75       4.6161      0.00000
     76       4.8190      0.00000
     77       5.2751      0.00000
     78       5.4886      0.00000
     79       6.7435      0.00000
     80       6.9094      0.00000
     81       7.4102      0.00000
     82       7.4883      0.00000
     83       7.6002      0.00000
     84       7.6472      0.00000
     85       7.8773      0.00000
     86       7.9275      0.00000
     87       7.9998      0.00000
     88       8.3840      0.00000
     89       8.3955      0.00000
     90       8.5013      0.00000
     91       9.5913      0.00000
     92       9.6675      0.00000
     93       9.7256      0.00000
     94       9.7279      0.00000
     95       9.7462      0.00000
     96       9.8540      0.00000
     97      10.1385      0.00000
     98      10.2549      0.00000
     99      10.5917      0.00000
    100      10.7810      0.00000
    101      11.0750      0.00000
    102      11.1307      0.00000
    103      11.5912      0.00000
    104      11.8184      0.00000
    105      11.9735      0.00000
    106      12.1573      0.00000
    107      12.5350      0.00000
    108      12.6327      0.00000
    109      12.7773      0.00000
    110      12.7996      0.00000
    111      12.9460      0.00000
    112      12.9938      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6920      1.00000
      2      -7.7953      1.00000
      3      -7.3882      1.00000
      4      -6.9659      1.00000
      5      -6.5191      1.00000
      6      -6.3414      1.00000
      7      -6.0629      1.00000
      8      -5.8556      1.00000
      9      -5.6969      1.00000
     10      -5.6040      1.00000
     11      -5.5558      1.00000
     12      -5.4422      1.00000
     13      -5.3299      1.00000
     14      -5.0581      1.00000
     15      -5.0437      1.00000
     16      -4.9871      1.00000
     17      -4.9304      1.00000
     18      -4.7261      1.00000
     19      -4.7164      1.00000
     20      -4.6434      1.00000
     21      -4.3749      1.00000
     22      -4.2634      1.00000
     23      -4.2246      1.00000
     24      -4.1840      1.00000
     25      -4.1570      1.00000
     26      -4.1442      1.00000
     27      -3.8102      1.00000
     28      -3.7375      1.00000
     29      -3.6340      1.00000
     30      -3.5672      1.00000
     31      -3.3846      1.00000
     32      -3.2993      1.00000
     33      -3.2284      1.00000
     34      -3.1207      1.00000
     35      -3.0728      1.00000
     36      -3.0503      1.00000
     37      -2.9858      1.00000
     38      -2.8816      1.00000
     39      -2.8390      1.00000
     40      -2.7253      1.00000
     41      -2.5608      1.00000
     42      -2.5135      1.00000
     43      -2.4704      1.00000
     44      -2.2688      1.00000
     45      -2.1360      1.00000
     46      -2.1294      1.00000
     47      -2.0770      1.00000
     48      -1.9921      1.00000
     49      -1.8713      1.00000
     50      -1.7783      1.00000
     51      -1.7241      1.00000
     52      -1.6442      1.00000
     53      -1.6018      1.00000
     54      -1.5303      1.00000
     55      -1.2207      1.00000
     56      -1.0719      1.00000
     57      -1.0502      1.00000
     58      -0.8976      1.00000
     59      -0.7145      1.00000
     60      -0.6291      1.00000
     61      -0.5595      1.00000
     62      -0.3152      1.00000
     63      -0.2771      1.00000
     64      -0.1093      0.99959
     65       0.0984      0.00573
     66       0.2458      0.00000
     67       0.3850      0.00000
     68       0.9928      0.00000
     69       1.7675      0.00000
     70       1.9578      0.00000
     71       2.0870      0.00000
     72       2.2932      0.00000
     73       3.1942      0.00000
     74       3.5083      0.00000
     75       4.6161      0.00000
     76       4.8190      0.00000
     77       5.2751      0.00000
     78       5.4886      0.00000
     79       6.7435      0.00000
     80       6.9094      0.00000
     81       7.4102      0.00000
     82       7.4883      0.00000
     83       7.6002      0.00000
     84       7.6472      0.00000
     85       7.8773      0.00000
     86       7.9275      0.00000
     87       7.9998      0.00000
     88       8.3840      0.00000
     89       8.3955      0.00000
     90       8.5013      0.00000
     91       9.5913      0.00000
     92       9.6675      0.00000
     93       9.7256      0.00000
     94       9.7279      0.00000
     95       9.7462      0.00000
     96       9.8540      0.00000
     97      10.1385      0.00000
     98      10.2549      0.00000
     99      10.5917      0.00000
    100      10.7810      0.00000
    101      11.0750      0.00000
    102      11.1306      0.00000
    103      11.5912      0.00000
    104      11.8184      0.00000
    105      11.9735      0.00000
    106      12.1573      0.00000
    107      12.5350      0.00000
    108      12.6327      0.00000
    109      12.7773      0.00000
    110      12.7996      0.00000
    111      12.9460      0.00000
    112      12.9938      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6920      1.00000
      2      -7.7953      1.00000
      3      -7.3882      1.00000
      4      -6.9659      1.00000
      5      -6.5191      1.00000
      6      -6.3414      1.00000
      7      -6.0629      1.00000
      8      -5.8556      1.00000
      9      -5.6969      1.00000
     10      -5.6040      1.00000
     11      -5.5558      1.00000
     12      -5.4422      1.00000
     13      -5.3299      1.00000
     14      -5.0581      1.00000
     15      -5.0437      1.00000
     16      -4.9871      1.00000
     17      -4.9304      1.00000
     18      -4.7261      1.00000
     19      -4.7164      1.00000
     20      -4.6434      1.00000
     21      -4.3749      1.00000
     22      -4.2634      1.00000
     23      -4.2246      1.00000
     24      -4.1840      1.00000
     25      -4.1570      1.00000
     26      -4.1442      1.00000
     27      -3.8102      1.00000
     28      -3.7375      1.00000
     29      -3.6340      1.00000
     30      -3.5672      1.00000
     31      -3.3846      1.00000
     32      -3.2993      1.00000
     33      -3.2284      1.00000
     34      -3.1207      1.00000
     35      -3.0728      1.00000
     36      -3.0503      1.00000
     37      -2.9858      1.00000
     38      -2.8816      1.00000
     39      -2.8390      1.00000
     40      -2.7253      1.00000
     41      -2.5608      1.00000
     42      -2.5135      1.00000
     43      -2.4704      1.00000
     44      -2.2688      1.00000
     45      -2.1360      1.00000
     46      -2.1294      1.00000
     47      -2.0770      1.00000
     48      -1.9921      1.00000
     49      -1.8713      1.00000
     50      -1.7783      1.00000
     51      -1.7241      1.00000
     52      -1.6442      1.00000
     53      -1.6018      1.00000
     54      -1.5303      1.00000
     55      -1.2207      1.00000
     56      -1.0719      1.00000
     57      -1.0502      1.00000
     58      -0.8976      1.00000
     59      -0.7145      1.00000
     60      -0.6291      1.00000
     61      -0.5595      1.00000
     62      -0.3152      1.00000
     63      -0.2771      1.00000
     64      -0.1093      0.99959
     65       0.0984      0.00573
     66       0.2458      0.00000
     67       0.3850      0.00000
     68       0.9928      0.00000
     69       1.7675      0.00000
     70       1.9578      0.00000
     71       2.0870      0.00000
     72       2.2932      0.00000
     73       3.1942      0.00000
     74       3.5083      0.00000
     75       4.6161      0.00000
     76       4.8190      0.00000
     77       5.2751      0.00000
     78       5.4886      0.00000
     79       6.7435      0.00000
     80       6.9094      0.00000
     81       7.4102      0.00000
     82       7.4883      0.00000
     83       7.6002      0.00000
     84       7.6472      0.00000
     85       7.8773      0.00000
     86       7.9275      0.00000
     87       7.9998      0.00000
     88       8.3840      0.00000
     89       8.3955      0.00000
     90       8.5013      0.00000
     91       9.5913      0.00000
     92       9.6675      0.00000
     93       9.7256      0.00000
     94       9.7279      0.00000
     95       9.7462      0.00000
     96       9.8540      0.00000
     97      10.1385      0.00000
     98      10.2549      0.00000
     99      10.5917      0.00000
    100      10.7810      0.00000
    101      11.0750      0.00000
    102      11.1307      0.00000
    103      11.5912      0.00000
    104      11.8184      0.00000
    105      11.9735      0.00000
    106      12.1573      0.00000
    107      12.5350      0.00000
    108      12.6327      0.00000
    109      12.7773      0.00000
    110      12.7996      0.00000
    111      12.9460      0.00000
    112      12.9938      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
 -6.696   0.000  -0.000  -0.010  -0.000  -6.792   0.000  -0.000
  0.000  -6.523  -0.000  -0.000  -0.010   0.000  -6.625  -0.000
 -0.000  -0.000  -6.504   0.000  -0.000  -0.000  -0.000  -6.607
 -0.010  -0.000   0.000  -6.523   0.000  -0.010  -0.000   0.000
 -0.000  -0.010  -0.000   0.000  -6.696  -0.000  -0.010  -0.000
 -6.792   0.000  -0.000  -0.010  -0.000  -6.873   0.000  -0.000
  0.000  -6.625  -0.000  -0.000  -0.010   0.000  -6.710  -0.000
 -0.000  -0.000  -6.607   0.000  -0.000  -0.000  -0.000  -6.693
 -0.010  -0.000   0.000  -6.625   0.000  -0.009  -0.000   0.000
 -0.000  -0.010  -0.000   0.000  -6.792  -0.000  -0.009  -0.000
 -0.000  -0.000  -0.058  -0.000  -0.000  -0.000  -0.000  -0.057
 -0.000  -0.000  -0.086  -0.000  -0.000  -0.000  -0.000  -0.085
 -0.000   0.003   0.000  -0.000   0.001  -0.000   0.003   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.000   0.000   0.003  -0.000   0.001  -0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001  -0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.691   0.000  -0.000  -0.011  -0.000  -6.788   0.000  -0.000
  0.000  -6.520  -0.000   0.000  -0.011   0.000  -6.621  -0.000
 -0.000  -0.000  -6.502  -0.000  -0.000  -0.000  -0.000  -6.604
 -0.011   0.000  -0.000  -6.520   0.000  -0.011   0.000  -0.000
 -0.000  -0.011  -0.000   0.000  -6.691  -0.000  -0.011  -0.000
 -6.788   0.000  -0.000  -0.011  -0.000  -6.869   0.000  -0.000
  0.000  -6.621  -0.000   0.000  -0.011   0.000  -6.707  -0.000
 -0.000  -0.000  -6.604  -0.000  -0.000  -0.000  -0.000  -6.691
 -0.011   0.000  -0.000  -6.621   0.000  -0.011   0.000  -0.000
 -0.000  -0.011  -0.000   0.000  -6.788  -0.000  -0.011  -0.000
 -0.000   0.000  -0.057   0.000  -0.000  -0.000   0.000  -0.057
 -0.000   0.000  -0.085   0.000  -0.000  -0.000   0.000  -0.083
 -0.000   0.003   0.000  -0.000   0.001  -0.000   0.003   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000   0.000   0.003  -0.000   0.001  -0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.000   0.002
  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
  2.533   0.000   0.000  -0.253   0.000  -1.692  -0.000  -0.000   0.051   0.000  -0.000   0.000  -0.000  -0.000  -0.064   0.000
  0.000   4.585  -0.000   0.000  -0.253  -0.000  -2.656   0.000  -0.000   0.066  -0.000   0.000  -0.286  -0.000   0.000   0.021
  0.000  -0.000   4.429  -0.000   0.000  -0.000   0.000  -2.883   0.000  -0.000   1.028  -0.175   0.000  -0.354  -0.000   0.000
 -0.253   0.000  -0.000   4.585   0.000   0.066  -0.000   0.000  -2.656  -0.000  -0.000   0.000   0.000   0.000  -0.286  -0.000
  0.000  -0.253   0.000   0.000   2.533   0.000   0.051  -0.000  -0.000  -1.692   0.000  -0.000  -0.064  -0.000  -0.000   0.003
 -1.692  -0.000  -0.000   0.066   0.000   2.444   0.000  -0.000   0.079  -0.000   0.000  -0.000   0.000   0.000   0.060  -0.000
 -0.000  -2.656   0.000  -0.000   0.051   0.000   2.607  -0.000   0.000   0.079   0.000  -0.000   0.271   0.000  -0.000  -0.019
 -0.000   0.000  -2.883   0.000  -0.000  -0.000  -0.000   3.116  -0.000   0.000  -0.825   0.085  -0.000   0.401   0.000  -0.000
  0.051  -0.000   0.000  -2.656  -0.000   0.079   0.000  -0.000   2.607   0.000   0.000  -0.000  -0.000   0.000   0.271   0.000
  0.000   0.066  -0.000  -0.000  -1.692  -0.000   0.079   0.000   0.000   2.444  -0.000   0.000   0.060   0.000   0.000  -0.003
 -0.000  -0.000   1.028  -0.000   0.000   0.000   0.000  -0.825   0.000  -0.000   2.403  -0.498   0.000   0.193   0.000   0.000
  0.000   0.000  -0.175   0.000  -0.000  -0.000  -0.000   0.085  -0.000   0.000  -0.498   0.125  -0.000  -0.075  -0.000   0.000
 -0.000  -0.286   0.000   0.000  -0.064   0.000   0.271  -0.000  -0.000   0.060   0.000  -0.000   0.255   0.000  -0.000  -0.014
 -0.000  -0.000  -0.354   0.000  -0.000   0.000   0.000   0.401   0.000   0.000   0.193  -0.075   0.000   0.160  -0.000  -0.000
 -0.064   0.000  -0.000  -0.286  -0.000   0.060  -0.000   0.000   0.271   0.000   0.000  -0.000  -0.000  -0.000   0.255   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   0.015   0.000  -0.000  -0.000  -0.000  -0.022  -0.000  -0.000  -0.016   0.006  -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
  0.048  -0.000   0.000  -0.029   0.000  -0.030   0.000  -0.000   0.017  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000
 -0.000   0.018   0.000   0.000  -0.029   0.000  -0.010  -0.000  -0.000   0.019   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.007  -0.000   0.000  -0.000  -0.000   0.008   0.000  -0.000   0.001  -0.000  -0.000   0.002   0.000   0.000
 -0.029   0.000  -0.000   0.018  -0.000   0.019  -0.000   0.000  -0.010   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.029   0.000  -0.000   0.048  -0.000   0.017  -0.000   0.000  -0.030   0.000  -0.000   0.001  -0.000  -0.000  -0.000
 -0.030   0.000  -0.000   0.019  -0.000   0.017  -0.000   0.000  -0.012   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
  0.000  -0.010  -0.000  -0.000   0.017  -0.000   0.004   0.000   0.000  -0.012   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.008   0.000  -0.000   0.000   0.000  -0.009  -0.000   0.000  -0.001  -0.000   0.000  -0.002  -0.000   0.000
  0.017  -0.000   0.000  -0.010   0.000  -0.012   0.000  -0.000   0.004  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.019  -0.000   0.000  -0.030   0.000  -0.012   0.000  -0.000   0.017   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000  -0.002   0.001  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.000   0.002   0.000  -0.000  -0.000   0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000   0.000
  0.001   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -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)        -0.081        -0.010
    CHARGE:  cpu time      0.3816: real time      0.3817
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      2.7224: real time      2.7227
    STRESS:  cpu time      4.4197: real time      4.4208
    FORCOR:  cpu time      0.0636: real time      0.0637
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1355: real time      0.1355
    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   268.42598   268.42598   268.42598
  Ewald   36963.13568 36963.13565-43830.88133    -0.00001     0.00002    -0.00000
  Hartree 38887.03760 38887.03759-38244.77789    -0.00000     0.00000     0.00000
  E(xc)    -560.25539  -560.25540  -566.20315     0.00000     0.00000    -0.00000
  Local  -78066.92578-78066.92571 79738.97476    -0.00003    -0.00002    -0.00000
  n-local    30.24118    30.24118    33.08749     0.00000     0.00000    -0.00000
  augment   623.92181   623.92177   663.71178     0.00003    -0.00000     0.00000
  Kinetic  1841.24362  1841.24363  1947.37052    -0.00001    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.17531   -13.17530     9.70815    -0.00001     0.00000     0.00000
  in kB     -38.63894   -38.63893    28.47090    -0.00002     0.00001     0.00001
  external pressure =      -16.27 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
 -----------------------------------------------------------------------------------------------
   -.803E-05 -.270E-05 0.188E+04   -.232E-08 -.408E-06 -.188E+04   -.155E-06 -.938E-07 -.130E+01   0.800E-05 0.314E-05 -.736E-04
   0.755E-05 -.149E+00 0.188E+04   0.845E-08 0.161E+00 -.188E+04   0.221E-06 -.111E-01 -.119E+01   -.783E-05 -.547E-05 -.682E-04
   -.129E+00 0.743E-01 0.188E+04   0.139E+00 -.804E-01 -.188E+04   -.962E-02 0.555E-02 -.119E+01   -.744E-05 -.331E-05 -.680E-04
   0.129E+00 0.743E-01 0.188E+04   -.139E+00 -.804E-01 -.188E+04   0.962E-02 0.555E-02 -.119E+01   0.745E-05 0.576E-05 -.751E-04
   -.422E+00 0.244E+00 0.115E+03   0.466E+00 -.269E+00 -.116E+03   -.828E-01 0.478E-01 0.116E+01   -.101E-04 0.427E-05 -.592E-04
   0.422E+00 0.244E+00 0.115E+03   -.466E+00 -.269E+00 -.116E+03   0.828E-01 0.478E-01 0.116E+01   0.100E-04 0.734E-05 -.617E-04
   -.200E-05 -.757E-05 0.126E+03   -.774E-06 0.748E-05 -.125E+03   0.515E-07 0.139E-06 0.293E+00   0.277E-05 0.340E-07 -.330E-04
   0.113E-05 -.488E+00 0.115E+03   0.154E-05 0.538E+00 -.116E+03   -.106E-06 -.957E-01 0.116E+01   -.270E-05 -.116E-04 -.606E-04
   0.641E+02 0.370E+02 -.161E+04   -.663E+02 -.383E+02 0.161E+04   0.201E+01 0.116E+01 0.354E+00   -.113E-05 -.160E-05 -.730E-04
   -.641E+02 0.370E+02 -.161E+04   0.663E+02 -.383E+02 0.161E+04   -.201E+01 0.116E+01 0.354E+00   0.452E-06 0.624E-05 -.798E-04
   0.296E-05 -.741E+02 -.161E+04   -.989E-05 0.765E+02 0.161E+04   -.709E-06 -.233E+01 0.354E+00   0.642E-05 -.166E-05 -.789E-04
   -.851E-05 -.242E-04 -.167E+04   0.155E-04 0.269E-04 0.167E+04   0.442E-06 0.118E-05 0.910E+00   -.707E-05 -.278E-05 -.113E-03
   0.109E-05 -.170E-04 -.145E+04   -.288E-05 0.230E-04 0.148E+04   -.820E-07 -.391E-05 -.321E+02   0.198E-05 -.127E-05 -.703E-04
 -----------------------------------------------------------------------------------------------
   -.249E-05 0.584E-05 0.312E+02   -.711E-14 0.270E-13 0.909E-12   0.619E-06 -.563E-05 -.312E+02   0.849E-06 -.921E-06 -.914E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.000000     -0.000000     -1.045516
      4.15779      0.80017      8.00000         0.000000      0.001015     -1.094058
      2.77186      3.20067      8.00000         0.000879     -0.000507     -1.094058
      5.54372      3.20067      8.00000        -0.000879     -0.000507     -1.094058
      5.54372      1.60033     10.26321        -0.039250      0.022661      0.875361
      2.77186      1.60033     10.26321         0.039250      0.022661      0.875360
      6.92965      4.00083     10.26321         0.000000      0.000000      1.743448
      4.15779      4.00083     10.26321        -0.000000     -0.045322      0.875361
      8.25678      4.76705     12.67336        -0.129532     -0.074785     -0.049296
      5.60252      4.76705     12.67336         0.129532     -0.074787     -0.049295
      6.92965      2.46839     12.67336        -0.000001      0.149570     -0.049294
      4.15779      2.40050     12.64146         0.000000      0.000001     -0.066370
      1.38593      0.80017     13.82933         0.000000      0.000001      0.172417
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000206


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06537086 eV

  energy  without entropy=      -76.05146371  energy(sigma->0) =      -76.05841729
 d Force = 0.1625244E-02[-0.440E-02, 0.765E-02]  d Energy = 0.1647573E-02-0.223E-04
 d Force = 0.7124837E+02[ 0.711E+02, 0.714E+02]  d Ewald  = 0.7124822E+02 0.146E-03
 


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


    POTLOK:  cpu time      2.9831: real time      2.9840


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001648  1 .order   -0.001625   -0.007649    0.004398
  (g-gl).g = 0.346E-02      g.g   = 0.339E-02  gl.gl    = 0.615E-02
 g(Force)  = 0.339E-02   g(Stress)= 0.000E+00 ortho     = 0.437E-03
 gamma     =   0.56225
 trial     =   2.10154
 opt step  =   1.33968  (harmonic =   1.33428) maximal distance =0.00802863
 next E    =   -76.066167   (d E  =  -0.00244)


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.2924: real time      0.2925
    FEWALD:  cpu time      0.0101: real time      0.0101
    ORTHCH:  cpu time      0.3159: real time      0.3160
     LOOP+:  cpu time    119.9705: real time    120.0100


--------------------------------------- Ionic step        9  -------------------------------------------




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


    POTLOK:  cpu time      0.0891: real time      0.0892
    SETDIJ:  cpu time      2.8997: real time      2.9005
     EDDAV:  cpu time      2.2341: real time      2.2349
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3152: real time      0.3152
    MIXING:  cpu time      0.0928: real time      0.0928
    --------------------------------------------
      LOOP:  cpu time      5.6316: real time      5.6334

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1109950E-03  (-0.5515626E-01)
 number of electron     126.0000010 magnetization       0.5466457
 augmentation part       37.8258307 magnetization       0.2956534

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009862 electrons x Angstroem
 Tr[quadrupol]      -640.685545

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.087560 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15792E-01    rms(broyden)= 0.15786E-01
  rms(prec ) = 0.16271E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51352187
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.95272874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62541440
  PAW double counting   =     11181.89547712   -10877.18850355
  entropy T*S    EENTRO =        -0.01361241
  eigenvalues    EBANDS =      -461.86447552
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06548198 eV

  energy without entropy =      -76.05186957  energy(sigma->0) =      -76.05867578


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




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


    POTLOK:  cpu time      0.0885: real time      0.0886
    SETDIJ:  cpu time      2.8940: real time      2.8957
     EDDAV:  cpu time      2.4491: real time      2.4501
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3049: real time      0.3050
    MIXING:  cpu time      0.0936: real time      0.0936
    --------------------------------------------
      LOOP:  cpu time      5.8310: real time      5.8337

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.8765537E-03  (-0.9833640E-03)
 number of electron     126.0000010 magnetization       0.5460836
 augmentation part       37.8270124 magnetization       0.3038155

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009564 electrons x Angstroem
 Tr[quadrupol]      -640.685989

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.084910 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21147E-01    rms(broyden)= 0.21146E-01
  rms(prec ) = 0.23060E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3609
  0.3609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51087283
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39555.03765799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63202812
  PAW double counting   =     11184.08317958   -10879.39138805
  entropy T*S    EENTRO =        -0.01312408
  eigenvalues    EBANDS =      -461.76969380
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06635854 eV

  energy without entropy =      -76.05323446  energy(sigma->0) =      -76.05979650


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




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


    POTLOK:  cpu time      0.1000: real time      0.1000
    SETDIJ:  cpu time      2.8937: real time      2.8948
     EDDAV:  cpu time      2.3021: real time      2.3026
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3045: real time      0.3046
    MIXING:  cpu time      0.0943: real time      0.0943
    --------------------------------------------
      LOOP:  cpu time      5.6954: real time      5.6972

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.1555455E-03  (-0.3398658E-03)
 number of electron     126.0000010 magnetization       0.5464774
 augmentation part       37.8251715 magnetization       0.2875894

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007311 electrons x Angstroem
 Tr[quadrupol]      -640.680621

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064913 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29017E-01    rms(broyden)= 0.29017E-01
  rms(prec ) = 0.33773E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4017
  0.6551  0.1483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49088200
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.91109232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63033905
  PAW double counting   =     11184.34077987   -10879.65025120
  entropy T*S    EENTRO =        -0.01433860
  eigenvalues    EBANDS =      -461.87225772
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06651408 eV

  energy without entropy =      -76.05217548  energy(sigma->0) =      -76.05934478


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




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


    POTLOK:  cpu time      0.0994: real time      0.0994
    SETDIJ:  cpu time      2.9012: real time      2.9022
     EDDAV:  cpu time      2.2596: real time      2.2601
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3247: real time      0.3248
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      5.6812: real time      5.6828

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2749565E-03  (-0.1314240E-03)
 number of electron     126.0000010 magnetization       0.5465573
 augmentation part       37.8256751 magnetization       0.2994908

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010615 electrons x Angstroem
 Tr[quadrupol]      -640.682601

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000019 eV
 added-field ion interaction          0.094244 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79647E-02    rms(broyden)= 0.79642E-02
  rms(prec ) = 0.10018E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5351
  1.0689  0.4126  0.1238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.52020350
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.90232588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62819842
  PAW double counting   =     11184.48020414   -10879.79046973
  entropy T*S    EENTRO =        -0.01320735
  eigenvalues    EBANDS =      -461.90826708
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06623913 eV

  energy without entropy =      -76.05303178  energy(sigma->0) =      -76.05963545


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.9021: real time      2.9026
     EDDAV:  cpu time      2.2733: real time      2.2740
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3100: real time      0.3100
    MIXING:  cpu time      0.0962: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      5.6949: real time      5.6962

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1553385E-04  (-0.3092559E-04)
 number of electron     126.0000010 magnetization       0.5466971
 augmentation part       37.8247947 magnetization       0.2949487

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008171 electrons x Angstroem
 Tr[quadrupol]      -640.682987

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.072548 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10041E-01    rms(broyden)= 0.10041E-01
  rms(prec ) = 0.12463E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7188
  1.7210  0.7205  0.3188  0.1150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49851449
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.94151732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62767446
  PAW double counting   =     11184.69054926   -10880.00511899
  entropy T*S    EENTRO =        -0.01392932
  eigenvalues    EBANDS =      -461.84182102
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06622359 eV

  energy without entropy =      -76.05229427  energy(sigma->0) =      -76.05925893


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1012: real time      0.1013
    SETDIJ:  cpu time      2.9072: real time      2.9082
     EDDAV:  cpu time      2.3065: real time      2.3071
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3060: real time      0.3062
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      5.7189: real time      5.7209

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.5116616E-04  (-0.1813786E-04)
 number of electron     126.0000010 magnetization       0.5467370
 augmentation part       37.8258384 magnetization       0.2979307

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009374 electrons x Angstroem
 Tr[quadrupol]      -640.680493

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.083223 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36513E-02    rms(broyden)= 0.36512E-02
  rms(prec ) = 0.39231E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8302
  2.4378  0.8183  0.4755  0.3044  0.1150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50918603
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.86500485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62832745
  PAW double counting   =     11184.74376814   -10880.06485344
  entropy T*S    EENTRO =        -0.01343089
  eigenvalues    EBANDS =      -461.92358971
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06617243 eV

  energy without entropy =      -76.05274153  energy(sigma->0) =      -76.05945698


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0997: real time      0.0998
    SETDIJ:  cpu time      2.9007: real time      2.9023
     EDDAV:  cpu time      2.3346: real time      2.3350
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3058: real time      0.3058
    MIXING:  cpu time      0.0981: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      5.7397: real time      5.7419

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.4167247E-05  (-0.1994199E-05)
 number of electron     126.0000010 magnetization       0.5466927
 augmentation part       37.8253776 magnetization       0.2985965

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009424 electrons x Angstroem
 Tr[quadrupol]      -640.681665

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.083669 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13509E-02    rms(broyden)= 0.13508E-02
  rms(prec ) = 0.14998E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.4939  0.8618  0.1151  0.5889  0.3073  0.4059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50963248
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.88577257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62738610
  PAW double counting   =     11184.85990409   -10880.18396919
  entropy T*S    EENTRO =        -0.01351938
  eigenvalues    EBANDS =      -461.89925463
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06616826 eV

  energy without entropy =      -76.05264888  energy(sigma->0) =      -76.05940857


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0994: real time      0.0994
    SETDIJ:  cpu time      2.9005: real time      2.9013
     EDDAV:  cpu time      2.4065: real time      2.4071
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3187: real time      0.3187
    MIXING:  cpu time      0.0994: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      5.8253: real time      5.8268

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.2192908E-05  (-0.4854782E-06)
 number of electron     126.0000010 magnetization       0.5466321
 augmentation part       37.8253775 magnetization       0.2983106

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009427 electrons x Angstroem
 Tr[quadrupol]      -640.682111

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.083695 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55903E-03    rms(broyden)= 0.55894E-03
  rms(prec ) = 0.61645E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8589
  2.4506  1.1022  1.1022  0.1151  0.3072  0.5086  0.4267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50965853
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.89351666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62709264
  PAW double counting   =     11184.84623816   -10880.17055083
  entropy T*S    EENTRO =        -0.01349663
  eigenvalues    EBANDS =      -461.89102049
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06617045 eV

  energy without entropy =      -76.05267382  energy(sigma->0) =      -76.05942214


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




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


    POTLOK:  cpu time      0.1093: real time      0.1094
    SETDIJ:  cpu time      2.8994: real time      2.9003
     EDDAV:  cpu time      2.1454: real time      2.1460
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3136: real time      0.3137
    MIXING:  cpu time      0.1012: real time      0.1012
    --------------------------------------------
      LOOP:  cpu time      5.5698: real time      5.5714

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.4640322E-05  (-0.3264610E-06)
 number of electron     126.0000010 magnetization       0.5465885
 augmentation part       37.8254215 magnetization       0.2979276

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009314 electrons x Angstroem
 Tr[quadrupol]      -640.682266

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.082697 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94014E-03    rms(broyden)= 0.94014E-03
  rms(prec ) = 0.11183E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8743
  2.4455  1.3342  1.2272  0.1151  0.3063  0.6013  0.5295  0.4356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50866021
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.89745742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62715852
  PAW double counting   =     11184.79731965   -10880.12191267
  entropy T*S    EENTRO =        -0.01354551
  eigenvalues    EBANDS =      -461.88582271
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06617509 eV

  energy without entropy =      -76.05262958  energy(sigma->0) =      -76.05940233


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1021
    SETDIJ:  cpu time      2.8996: real time      2.9007
     EDDAV:  cpu time      1.9150: real time      1.9159
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3068: real time      0.3068
    MIXING:  cpu time      0.1057: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time      5.3298: real time      5.3319

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2288783E-05  (-0.9954325E-07)
 number of electron     126.0000010 magnetization       0.5465576
 augmentation part       37.8254302 magnetization       0.2981092

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009353 electrons x Angstroem
 Tr[quadrupol]      -640.682265

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.083039 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40612E-03    rms(broyden)= 0.40612E-03
  rms(prec ) = 0.50479E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8696
  2.5005  1.3050  1.3050  0.8503  0.1151  0.3067  0.5475  0.4483  0.4483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50900281
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.89640776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62722560
  PAW double counting   =     11184.77171902   -10880.09624503
  entropy T*S    EENTRO =        -0.01352021
  eigenvalues    EBANDS =      -461.88737665
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06617738 eV

  energy without entropy =      -76.05265717  energy(sigma->0) =      -76.05941727


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1011: real time      0.1012
    SETDIJ:  cpu time      2.9102: real time      2.9109
     EDDAV:  cpu time      1.8869: real time      1.8874
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3127: real time      0.3127
    MIXING:  cpu time      0.1060: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time      5.3177: real time      5.3191

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1123452E-05  (-0.3624153E-07)
 number of electron     126.0000010 magnetization       0.5465094
 augmentation part       37.8254469 magnetization       0.2982012

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009400 electrons x Angstroem
 Tr[quadrupol]      -640.682278

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.083455 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.97924E-04    rms(broyden)= 0.97920E-04
  rms(prec ) = 0.10522E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8900
  2.4549  1.7224  1.0765  1.0765  0.7956  0.1151  0.5275  0.3071  0.4452  0.3789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50941879
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.89551258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62720982
  PAW double counting   =     11184.76422232   -10880.08874651
  entropy T*S    EENTRO =        -0.01351022
  eigenvalues    EBANDS =      -461.88868497
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06617850 eV

  energy without entropy =      -76.05266828  energy(sigma->0) =      -76.05942339


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1014: real time      0.1016
    SETDIJ:  cpu time      2.9132: real time      2.9143
     EDDAV:  cpu time      1.8854: real time      1.8859
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3086: real time      0.3092
    MIXING:  cpu time      0.1175: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time      5.3269: real time      5.3292

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1592773E-05  (-0.5628417E-08)
 number of electron     126.0000010 magnetization       0.5464575
 augmentation part       37.8254476 magnetization       0.2981516

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009390 electrons x Angstroem
 Tr[quadrupol]      -640.682211

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.083364 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70596E-04    rms(broyden)= 0.70595E-04
  rms(prec ) = 0.72916E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9212
  2.5419  1.8177  1.2937  1.2937  0.7997  0.1151  0.5935  0.5485  0.3069  0.4399
  0.3821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50932783
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.89302516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62720026
  PAW double counting   =     11184.75371487   -10880.07819699
  entropy T*S    EENTRO =        -0.01350910
  eigenvalues    EBANDS =      -461.89111665
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06618010 eV

  energy without entropy =      -76.05267100  energy(sigma->0) =      -76.05942555


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1144: real time      0.1173
    SETDIJ:  cpu time      2.9089: real time      2.9100
     EDDAV:  cpu time      1.8679: real time      1.8685
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3076: real time      0.3077
    MIXING:  cpu time      0.1194: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time      5.3189: real time      5.3237

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1412940E-05  (-0.1456138E-08)
 number of electron     126.0000010 magnetization       0.5464021
 augmentation part       37.8254448 magnetization       0.2981079

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009378 electrons x Angstroem
 Tr[quadrupol]      -640.682164

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.083259 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63872E-04    rms(broyden)= 0.63872E-04
  rms(prec ) = 0.69873E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9741
  2.7146  2.1511  1.3843  1.3843  0.1151  0.7902  0.7902  0.7117  0.3070  0.5192
  0.4452  0.3768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50922256
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.89128243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62719270
  PAW double counting   =     11184.75003247   -10880.07449171
  entropy T*S    EENTRO =        -0.01350986
  eigenvalues    EBANDS =      -461.89277008
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06618151 eV

  energy without entropy =      -76.05267165  energy(sigma->0) =      -76.05942658


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1128: real time      0.1128
    SETDIJ:  cpu time      2.8931: real time      2.8937
     EDDAV:  cpu time      1.8493: real time      1.8498
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3060: real time      0.3060
    MIXING:  cpu time      0.1209: real time      0.1210
    --------------------------------------------
      LOOP:  cpu time      5.2828: real time      5.2842

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1269735E-05  (-0.5812800E-09)
 number of electron     126.0000010 magnetization       0.5463275
 augmentation part       37.8254448 magnetization       0.2980524

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009375 electrons x Angstroem
 Tr[quadrupol]      -640.682126

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.083233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45236E-04    rms(broyden)= 0.45236E-04
  rms(prec ) = 0.48271E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0162
  3.0828  2.4106  1.4599  1.4599  0.1151  0.9674  0.7947  0.7947  0.3069  0.3771
  0.5165  0.4396  0.4856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50919673
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.88978823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62718506
  PAW double counting   =     11184.74942436   -10880.07386772
  entropy T*S    EENTRO =        -0.01350926
  eigenvalues    EBANDS =      -461.89424856
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06618278 eV

  energy without entropy =      -76.05267352  energy(sigma->0) =      -76.05942815


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1139: real time      0.1140
    SETDIJ:  cpu time      2.8905: real time      2.8914
     EDDAV:  cpu time      1.8470: real time      1.8475
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3096: real time      0.3098
    MIXING:  cpu time      0.1232: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      5.2851: real time      5.2867

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1488297E-05  (-0.6438120E-09)
 number of electron     126.0000010 magnetization       0.5462083
 augmentation part       37.8254462 magnetization       0.2979511

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009368 electrons x Angstroem
 Tr[quadrupol]      -640.682082

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.083174 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32245E-04    rms(broyden)= 0.32245E-04
  rms(prec ) = 0.34503E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1135
  4.1914  2.5281  1.5412  1.5412  1.1974  0.8766  0.8766  0.1151  0.6329  0.3069
  0.5304  0.3756  0.4482  0.4270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50913749
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.88811450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62717675
  PAW double counting   =     11184.74972287   -10880.07415601
  entropy T*S    EENTRO =        -0.01350812
  eigenvalues    EBANDS =      -461.89586759
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06618427 eV

  energy without entropy =      -76.05267615  energy(sigma->0) =      -76.05943021


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1119
    SETDIJ:  cpu time      2.8871: real time      2.8880
     EDDAV:  cpu time      1.8516: real time      1.8521
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3032: real time      0.3034
    MIXING:  cpu time      0.1229: real time      0.1229
    --------------------------------------------
      LOOP:  cpu time      5.2775: real time      5.2791

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.2168577E-05  (-0.9938334E-09)
 number of electron     126.0000010 magnetization       0.5461031
 augmentation part       37.8254475 magnetization       0.2978748

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009359 electrons x Angstroem
 Tr[quadrupol]      -640.682016

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.083089 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18271E-04    rms(broyden)= 0.18271E-04
  rms(prec ) = 0.18490E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2157
  5.2370  2.5772  1.9521  1.4627  1.4627  0.9541  0.8783  0.8783  0.1151  0.6311
  0.3069  0.5325  0.3757  0.4448  0.4269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50905297
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.88572286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62716358
  PAW double counting   =     11184.75081635   -10880.07524142
  entropy T*S    EENTRO =        -0.01350677
  eigenvalues    EBANDS =      -461.89817313
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06618644 eV

  energy without entropy =      -76.05267967  energy(sigma->0) =      -76.05943305


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




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1119
    SETDIJ:  cpu time      2.9052: real time      2.9059
     EDDAV:  cpu time      1.8637: real time      1.8642
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3149: real time      0.3149
    MIXING:  cpu time      0.1162: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time      5.3127: real time      5.3140

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2005865E-05  (-0.9779934E-09)
 number of electron     126.0000010 magnetization       0.5460376
 augmentation part       37.8254476 magnetization       0.2978236

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009349 electrons x Angstroem
 Tr[quadrupol]      -640.681955

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.083003 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15789E-04    rms(broyden)= 0.15789E-04
  rms(prec ) = 0.16364E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2944
  6.0642  2.7234  2.3921  1.5458  1.5458  0.1151  1.0673  0.8603  0.8603  0.8138
  0.6346  0.3069  0.5308  0.3759  0.4451  0.4280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50896672
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.88392406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62715508
  PAW double counting   =     11184.75160060   -10880.07602376
  entropy T*S    EENTRO =        -0.01350639
  eigenvalues    EBANDS =      -461.89988146
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06618844 eV

  energy without entropy =      -76.05268205  energy(sigma->0) =      -76.05943525


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




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0890
    SETDIJ:  cpu time      2.8970: real time      2.8980
     EDDAV:  cpu time      1.8593: real time      1.8602
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3182: real time      0.3183
    MIXING:  cpu time      0.1190: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time      5.2832: real time      5.2854

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1227927E-05  (-0.6952883E-09)
 number of electron     126.0000010 magnetization       0.5460133
 augmentation part       37.8254476 magnetization       0.2978007

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009342 electrons x Angstroem
 Tr[quadrupol]      -640.681917

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.082943 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54615E-05    rms(broyden)= 0.54613E-05
  rms(prec ) = 0.62269E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4343
  8.1753  3.1095  2.5172  1.6049  1.3857  1.3857  0.1151  1.0014  0.8498  0.8498
  0.3069  0.6774  0.6253  0.5308  0.3759  0.4450  0.4282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50890699
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.88308592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62715169
  PAW double counting   =     11184.75169350   -10880.07612038
  entropy T*S    EENTRO =        -0.01350674
  eigenvalues    EBANDS =      -461.90065366
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06618967 eV

  energy without entropy =      -76.05268293  energy(sigma->0) =      -76.05943630


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




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0903
    SETDIJ:  cpu time      2.9017: real time      2.9025
     EDDAV:  cpu time      1.8636: real time      1.8645
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8563: real time      4.8581

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.3170499E-06  (-0.1745156E-09)
 number of electron     126.0000010 magnetization       0.5460133
 augmentation part       37.8254476 magnetization       0.2978007

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009340 electrons x Angstroem
 Tr[quadrupol]      -640.681900

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.082924 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50888793
  Ewald energy   TEWEN  =     30121.18842289
  -Hartree energ DENC   =    -39554.88282018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62715103
  PAW double counting   =     11184.75172807   -10880.07615649
  entropy T*S    EENTRO =        -0.01350662
  eigenvalues    EBANDS =      -461.90089856
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06618999 eV

  energy without entropy =      -76.05268336  energy(sigma->0) =      -76.05943667


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7696       2 -73.8065       3 -73.8065       4 -73.8065       5 -74.1248
       6 -74.1248       7 -74.3488       8 -74.1248       9 -74.3395      10 -74.3395
      11 -74.3395      12 -73.5062      13 -77.0625
 
 
 
 E-fermi :   0.0091     XC(G=0):  -5.4824     alpha+bet : -5.6399

 val. band max:       -0.0319078374   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0479129755   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0798208129
 Fermi energy:         0.0090961157

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6886      1.00000
      2      -9.2332      1.00000
      3      -7.7089      1.00000
      4      -7.2382      1.00000
      5      -7.1227      1.00000
      6      -7.1227      1.00000
      7      -6.8127      1.00000
      8      -6.6733      1.00000
      9      -6.6733      1.00000
     10      -6.6588      1.00000
     11      -6.2359      1.00000
     12      -6.2359      1.00000
     13      -6.2173      1.00000
     14      -5.8842      1.00000
     15      -5.8842      1.00000
     16      -5.8574      1.00000
     17      -5.4735      1.00000
     18      -5.4735      1.00000
     19      -4.5084      1.00000
     20      -4.3160      1.00000
     21      -4.1782      1.00000
     22      -4.1782      1.00000
     23      -3.9920      1.00000
     24      -3.9920      1.00000
     25      -3.9398      1.00000
     26      -3.7170      1.00000
     27      -3.7170      1.00000
     28      -3.3371      1.00000
     29      -3.3191      1.00000
     30      -3.3191      1.00000
     31      -3.2052      1.00000
     32      -3.2052      1.00000
     33      -2.9561      1.00000
     34      -2.8623      1.00000
     35      -2.8623      1.00000
     36      -2.7921      1.00000
     37      -2.4741      1.00000
     38      -2.4741      1.00000
     39      -2.3266      1.00000
     40      -1.7123      1.00000
     41      -1.5887      1.00000
     42      -1.5887      1.00000
     43      -1.4288      1.00000
     44      -1.4288      1.00000
     45      -1.1862      1.00000
     46      -1.1862      1.00000
     47      -1.0283      1.00000
     48      -0.7241      1.00000
     49      -0.7241      1.00000
     50      -0.5379      1.00000
     51      -0.4624      1.00000
     52      -0.4624      1.00000
     53      -0.4572      1.00000
     54      -0.2399      1.00000
     55      -0.2399      1.00000
     56      -0.1943      1.00000
     57      -0.0901      0.99748
     58      -0.0901      0.99748
     59      -0.0412      0.92242
     60      -0.0319      0.87693
     61      -0.0319      0.87693
     62       0.0884      0.01245
     63       0.3272      0.00000
     64       0.3272      0.00000
     65       0.3516      0.00000
     66       0.3996      0.00000
     67       0.3996      0.00000
     68       0.8574      0.00000
     69       1.3103      0.00000
     70       1.3103      0.00000
     71       1.6698      0.00000
     72       2.5860      0.00000
     73       2.5860      0.00000
     74       2.7291      0.00000
     75       2.7539      0.00000
     76       2.7539      0.00000
     77       4.2456      0.00000
     78       5.4644      0.00000
     79       5.8449      0.00000
     80       5.9289      0.00000
     81       5.9289      0.00000
     82       6.0341      0.00000
     83       6.3036      0.00000
     84       6.3036      0.00000
     85       6.5894      0.00000
     86       6.7922      0.00000
     87       7.3601      0.00000
     88       7.7007      0.00000
     89       7.7007      0.00000
     90       8.2960      0.00000
     91       8.6771      0.00000
     92       9.4630      0.00000
     93       9.7199      0.00000
     94       9.7199      0.00000
     95      10.6387      0.00000
     96      10.6387      0.00000
     97      10.8476      0.00000
     98      11.0922      0.00000
     99      11.0922      0.00000
    100      11.1198      0.00000
    101      11.2066      0.00000
    102      11.2066      0.00000
    103      11.2631      0.00000
    104      11.6147      0.00000
    105      12.0747      0.00000
    106      12.2363      0.00000
    107      12.2363      0.00000
    108      12.3090      0.00000
    109      12.5896      0.00000
    110      12.5896      0.00000
    111      12.6768      0.00000
    112      12.7633      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6568      1.00000
      2      -7.8039      1.00000
      3      -7.4040      1.00000
      4      -6.9765      1.00000
      5      -6.4922      1.00000
      6      -6.3310      1.00000
      7      -6.0744      1.00000
      8      -5.8811      1.00000
      9      -5.7342      1.00000
     10      -5.6232      1.00000
     11      -5.5854      1.00000
     12      -5.4652      1.00000
     13      -5.3541      1.00000
     14      -5.1181      1.00000
     15      -5.0907      1.00000
     16      -5.0646      1.00000
     17      -4.9571      1.00000
     18      -4.7462      1.00000
     19      -4.7371      1.00000
     20      -4.6649      1.00000
     21      -4.4026      1.00000
     22      -4.3200      1.00000
     23      -4.2808      1.00000
     24      -4.2143      1.00000
     25      -4.1889      1.00000
     26      -4.1813      1.00000
     27      -3.8429      1.00000
     28      -3.7631      1.00000
     29      -3.6425      1.00000
     30      -3.5875      1.00000
     31      -3.4075      1.00000
     32      -3.3147      1.00000
     33      -3.2381      1.00000
     34      -3.1267      1.00000
     35      -3.0958      1.00000
     36      -3.0702      1.00000
     37      -2.9954      1.00000
     38      -2.9026      1.00000
     39      -2.8574      1.00000
     40      -2.7388      1.00000
     41      -2.6067      1.00000
     42      -2.5549      1.00000
     43      -2.4874      1.00000
     44      -2.3278      1.00000
     45      -2.2313      1.00000
     46      -2.1679      1.00000
     47      -2.1048      1.00000
     48      -2.0237      1.00000
     49      -1.8956      1.00000
     50      -1.7932      1.00000
     51      -1.7458      1.00000
     52      -1.6540      1.00000
     53      -1.6263      1.00000
     54      -1.5483      1.00000
     55      -1.2510      1.00000
     56      -1.1026      1.00000
     57      -1.0828      1.00000
     58      -0.9212      1.00000
     59      -0.7387      1.00000
     60      -0.6516      1.00000
     61      -0.5878      1.00000
     62      -0.3440      1.00000
     63      -0.2983      1.00000
     64      -0.1405      0.99999
     65       0.0479      0.13612
     66       0.1808      0.00000
     67       0.3854      0.00000
     68       0.9875      0.00000
     69       1.7462      0.00000
     70       1.9485      0.00000
     71       2.0413      0.00000
     72       2.2509      0.00000
     73       3.1895      0.00000
     74       3.4991      0.00000
     75       4.6088      0.00000
     76       4.8069      0.00000
     77       5.2633      0.00000
     78       5.4857      0.00000
     79       6.7433      0.00000
     80       6.9093      0.00000
     81       7.3890      0.00000
     82       7.4645      0.00000
     83       7.5949      0.00000
     84       7.6460      0.00000
     85       7.8625      0.00000
     86       7.9278      0.00000
     87       8.0002      0.00000
     88       8.3715      0.00000
     89       8.3961      0.00000
     90       8.4947      0.00000
     91       9.5803      0.00000
     92       9.6679      0.00000
     93       9.7244      0.00000
     94       9.7274      0.00000
     95       9.7457      0.00000
     96       9.8506      0.00000
     97      10.1369      0.00000
     98      10.2520      0.00000
     99      10.5895      0.00000
    100      10.7775      0.00000
    101      11.0752      0.00000
    102      11.1303      0.00000
    103      11.5849      0.00000
    104      11.8127      0.00000
    105      11.9577      0.00000
    106      12.1469      0.00000
    107      12.5354      0.00000
    108      12.6260      0.00000
    109      12.7734      0.00000
    110      12.7989      0.00000
    111      12.9388      0.00000
    112      12.9826      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6568      1.00000
      2      -7.8039      1.00000
      3      -7.4040      1.00000
      4      -6.9765      1.00000
      5      -6.4922      1.00000
      6      -6.3310      1.00000
      7      -6.0744      1.00000
      8      -5.8811      1.00000
      9      -5.7342      1.00000
     10      -5.6232      1.00000
     11      -5.5854      1.00000
     12      -5.4652      1.00000
     13      -5.3541      1.00000
     14      -5.1181      1.00000
     15      -5.0907      1.00000
     16      -5.0646      1.00000
     17      -4.9571      1.00000
     18      -4.7462      1.00000
     19      -4.7371      1.00000
     20      -4.6649      1.00000
     21      -4.4026      1.00000
     22      -4.3200      1.00000
     23      -4.2808      1.00000
     24      -4.2143      1.00000
     25      -4.1889      1.00000
     26      -4.1813      1.00000
     27      -3.8429      1.00000
     28      -3.7631      1.00000
     29      -3.6425      1.00000
     30      -3.5875      1.00000
     31      -3.4075      1.00000
     32      -3.3147      1.00000
     33      -3.2381      1.00000
     34      -3.1267      1.00000
     35      -3.0958      1.00000
     36      -3.0702      1.00000
     37      -2.9954      1.00000
     38      -2.9026      1.00000
     39      -2.8574      1.00000
     40      -2.7388      1.00000
     41      -2.6067      1.00000
     42      -2.5549      1.00000
     43      -2.4874      1.00000
     44      -2.3278      1.00000
     45      -2.2313      1.00000
     46      -2.1679      1.00000
     47      -2.1048      1.00000
     48      -2.0237      1.00000
     49      -1.8956      1.00000
     50      -1.7932      1.00000
     51      -1.7458      1.00000
     52      -1.6540      1.00000
     53      -1.6263      1.00000
     54      -1.5483      1.00000
     55      -1.2510      1.00000
     56      -1.1026      1.00000
     57      -1.0828      1.00000
     58      -0.9212      1.00000
     59      -0.7387      1.00000
     60      -0.6516      1.00000
     61      -0.5878      1.00000
     62      -0.3440      1.00000
     63      -0.2983      1.00000
     64      -0.1405      0.99999
     65       0.0479      0.13612
     66       0.1808      0.00000
     67       0.3854      0.00000
     68       0.9875      0.00000
     69       1.7462      0.00000
     70       1.9485      0.00000
     71       2.0413      0.00000
     72       2.2509      0.00000
     73       3.1895      0.00000
     74       3.4991      0.00000
     75       4.6088      0.00000
     76       4.8069      0.00000
     77       5.2633      0.00000
     78       5.4857      0.00000
     79       6.7433      0.00000
     80       6.9093      0.00000
     81       7.3890      0.00000
     82       7.4645      0.00000
     83       7.5949      0.00000
     84       7.6459      0.00000
     85       7.8625      0.00000
     86       7.9278      0.00000
     87       8.0002      0.00000
     88       8.3715      0.00000
     89       8.3961      0.00000
     90       8.4947      0.00000
     91       9.5803      0.00000
     92       9.6679      0.00000
     93       9.7244      0.00000
     94       9.7274      0.00000
     95       9.7457      0.00000
     96       9.8506      0.00000
     97      10.1369      0.00000
     98      10.2520      0.00000
     99      10.5895      0.00000
    100      10.7774      0.00000
    101      11.0752      0.00000
    102      11.1303      0.00000
    103      11.5849      0.00000
    104      11.8127      0.00000
    105      11.9577      0.00000
    106      12.1469      0.00000
    107      12.5354      0.00000
    108      12.6260      0.00000
    109      12.7734      0.00000
    110      12.7989      0.00000
    111      12.9388      0.00000
    112      12.9826      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6568      1.00000
      2      -7.8039      1.00000
      3      -7.4040      1.00000
      4      -6.9765      1.00000
      5      -6.4922      1.00000
      6      -6.3310      1.00000
      7      -6.0744      1.00000
      8      -5.8811      1.00000
      9      -5.7342      1.00000
     10      -5.6232      1.00000
     11      -5.5854      1.00000
     12      -5.4652      1.00000
     13      -5.3541      1.00000
     14      -5.1181      1.00000
     15      -5.0907      1.00000
     16      -5.0646      1.00000
     17      -4.9571      1.00000
     18      -4.7462      1.00000
     19      -4.7371      1.00000
     20      -4.6649      1.00000
     21      -4.4026      1.00000
     22      -4.3200      1.00000
     23      -4.2808      1.00000
     24      -4.2143      1.00000
     25      -4.1889      1.00000
     26      -4.1813      1.00000
     27      -3.8429      1.00000
     28      -3.7631      1.00000
     29      -3.6425      1.00000
     30      -3.5875      1.00000
     31      -3.4075      1.00000
     32      -3.3147      1.00000
     33      -3.2381      1.00000
     34      -3.1267      1.00000
     35      -3.0958      1.00000
     36      -3.0702      1.00000
     37      -2.9954      1.00000
     38      -2.9026      1.00000
     39      -2.8574      1.00000
     40      -2.7388      1.00000
     41      -2.6067      1.00000
     42      -2.5549      1.00000
     43      -2.4874      1.00000
     44      -2.3278      1.00000
     45      -2.2313      1.00000
     46      -2.1679      1.00000
     47      -2.1048      1.00000
     48      -2.0237      1.00000
     49      -1.8956      1.00000
     50      -1.7932      1.00000
     51      -1.7458      1.00000
     52      -1.6540      1.00000
     53      -1.6263      1.00000
     54      -1.5483      1.00000
     55      -1.2510      1.00000
     56      -1.1026      1.00000
     57      -1.0828      1.00000
     58      -0.9212      1.00000
     59      -0.7387      1.00000
     60      -0.6516      1.00000
     61      -0.5878      1.00000
     62      -0.3440      1.00000
     63      -0.2983      1.00000
     64      -0.1405      0.99999
     65       0.0479      0.13612
     66       0.1808      0.00000
     67       0.3854      0.00000
     68       0.9875      0.00000
     69       1.7462      0.00000
     70       1.9485      0.00000
     71       2.0413      0.00000
     72       2.2509      0.00000
     73       3.1895      0.00000
     74       3.4991      0.00000
     75       4.6088      0.00000
     76       4.8069      0.00000
     77       5.2633      0.00000
     78       5.4857      0.00000
     79       6.7433      0.00000
     80       6.9093      0.00000
     81       7.3890      0.00000
     82       7.4645      0.00000
     83       7.5949      0.00000
     84       7.6460      0.00000
     85       7.8625      0.00000
     86       7.9278      0.00000
     87       8.0002      0.00000
     88       8.3715      0.00000
     89       8.3961      0.00000
     90       8.4947      0.00000
     91       9.5803      0.00000
     92       9.6679      0.00000
     93       9.7244      0.00000
     94       9.7274      0.00000
     95       9.7457      0.00000
     96       9.8506      0.00000
     97      10.1369      0.00000
     98      10.2520      0.00000
     99      10.5895      0.00000
    100      10.7775      0.00000
    101      11.0752      0.00000
    102      11.1304      0.00000
    103      11.5849      0.00000
    104      11.8127      0.00000
    105      11.9577      0.00000
    106      12.1469      0.00000
    107      12.5354      0.00000
    108      12.6260      0.00000
    109      12.7734      0.00000
    110      12.7989      0.00000
    111      12.9388      0.00000
    112      12.9826      0.00000
 Fermi energy:         0.0090961157

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6969      1.00000
      2      -9.2209      1.00000
      3      -7.7121      1.00000
      4      -7.2176      1.00000
      5      -7.1290      1.00000
      6      -7.1290      1.00000
      7      -6.8069      1.00000
      8      -6.6098      1.00000
      9      -6.6098      1.00000
     10      -6.5718      1.00000
     11      -6.2237      1.00000
     12      -6.2237      1.00000
     13      -6.2054      1.00000
     14      -5.8662      1.00000
     15      -5.8662      1.00000
     16      -5.8252      1.00000
     17      -5.4681      1.00000
     18      -5.4681      1.00000
     19      -4.5097      1.00000
     20      -4.2834      1.00000
     21      -4.1740      1.00000
     22      -4.1740      1.00000
     23      -3.9624      1.00000
     24      -3.9624      1.00000
     25      -3.9067      1.00000
     26      -3.6129      1.00000
     27      -3.6129      1.00000
     28      -3.3248      1.00000
     29      -3.2957      1.00000
     30      -3.2957      1.00000
     31      -3.2025      1.00000
     32      -3.2025      1.00000
     33      -2.9226      1.00000
     34      -2.8285      1.00000
     35      -2.8285      1.00000
     36      -2.7899      1.00000
     37      -2.4695      1.00000
     38      -2.4695      1.00000
     39      -2.3243      1.00000
     40      -1.7134      1.00000
     41      -1.5555      1.00000
     42      -1.5555      1.00000
     43      -1.3928      1.00000
     44      -1.3928      1.00000
     45      -1.1785      1.00000
     46      -1.1785      1.00000
     47      -1.0066      1.00000
     48      -0.7134      1.00000
     49      -0.7134      1.00000
     50      -0.5304      1.00000
     51      -0.4398      1.00000
     52      -0.4398      1.00000
     53      -0.4338      1.00000
     54      -0.2117      1.00000
     55      -0.2117      1.00000
     56      -0.1716      1.00000
     57      -0.0728      0.98972
     58      -0.0728      0.98972
     59      -0.0387      0.91164
     60       0.1189      0.00095
     61       0.1189      0.00095
     62       0.1519      0.00003
     63       0.3351      0.00000
     64       0.3351      0.00000
     65       0.3746      0.00000
     66       0.4227      0.00000
     67       0.4227      0.00000
     68       0.8573      0.00000
     69       1.3099      0.00000
     70       1.3099      0.00000
     71       1.6886      0.00000
     72       2.5969      0.00000
     73       2.5969      0.00000
     74       2.7530      0.00000
     75       2.7926      0.00000
     76       2.7926      0.00000
     77       4.2594      0.00000
     78       5.4506      0.00000
     79       5.8414      0.00000
     80       5.9481      0.00000
     81       5.9481      0.00000
     82       6.0432      0.00000
     83       6.3193      0.00000
     84       6.3193      0.00000
     85       6.5504      0.00000
     86       6.8313      0.00000
     87       7.3608      0.00000
     88       7.7147      0.00000
     89       7.7147      0.00000
     90       8.2737      0.00000
     91       8.6673      0.00000
     92       9.4685      0.00000
     93       9.7241      0.00000
     94       9.7241      0.00000
     95      10.6487      0.00000
     96      10.6487      0.00000
     97      10.8438      0.00000
     98      11.0920      0.00000
     99      11.0920      0.00000
    100      11.1172      0.00000
    101      11.2025      0.00000
    102      11.2025      0.00000
    103      11.2610      0.00000
    104      11.5981      0.00000
    105      12.0603      0.00000
    106      12.2141      0.00000
    107      12.2142      0.00000
    108      12.2942      0.00000
    109      12.5607      0.00000
    110      12.5607      0.00000
    111      12.6420      0.00000
    112      12.7720      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6652      1.00000
      2      -7.8015      1.00000
      3      -7.3910      1.00000
      4      -6.9647      1.00000
      5      -6.4985      1.00000
      6      -6.3307      1.00000
      7      -6.0646      1.00000
      8      -5.8567      1.00000
      9      -5.6996      1.00000
     10      -5.6073      1.00000
     11      -5.5600      1.00000
     12      -5.4492      1.00000
     13      -5.3295      1.00000
     14      -5.0642      1.00000
     15      -5.0471      1.00000
     16      -4.9884      1.00000
     17      -4.9371      1.00000
     18      -4.7314      1.00000
     19      -4.7187      1.00000
     20      -4.6523      1.00000
     21      -4.3824      1.00000
     22      -4.2669      1.00000
     23      -4.2298      1.00000
     24      -4.1879      1.00000
     25      -4.1625      1.00000
     26      -4.1498      1.00000
     27      -3.8155      1.00000
     28      -3.7416      1.00000
     29      -3.6439      1.00000
     30      -3.5725      1.00000
     31      -3.3863      1.00000
     32      -3.3042      1.00000
     33      -3.2291      1.00000
     34      -3.1226      1.00000
     35      -3.0748      1.00000
     36      -3.0514      1.00000
     37      -2.9850      1.00000
     38      -2.8833      1.00000
     39      -2.8408      1.00000
     40      -2.7246      1.00000
     41      -2.5631      1.00000
     42      -2.5144      1.00000
     43      -2.4730      1.00000
     44      -2.2764      1.00000
     45      -2.1369      1.00000
     46      -2.1313      1.00000
     47      -2.0787      1.00000
     48      -1.9982      1.00000
     49      -1.8708      1.00000
     50      -1.7779      1.00000
     51      -1.7247      1.00000
     52      -1.6437      1.00000
     53      -1.6001      1.00000
     54      -1.5327      1.00000
     55      -1.2162      1.00000
     56      -1.0714      1.00000
     57      -1.0492      1.00000
     58      -0.8968      1.00000
     59      -0.7124      1.00000
     60      -0.6279      1.00000
     61      -0.5617      1.00000
     62      -0.3171      1.00000
     63      -0.2775      1.00000
     64      -0.1088      0.99957
     65       0.0992      0.00542
     66       0.2450      0.00000
     67       0.3851      0.00000
     68       0.9891      0.00000
     69       1.7671      0.00000
     70       1.9568      0.00000
     71       2.0871      0.00000
     72       2.2924      0.00000
     73       3.1949      0.00000
     74       3.5091      0.00000
     75       4.6167      0.00000
     76       4.8184      0.00000
     77       5.2777      0.00000
     78       5.4944      0.00000
     79       6.7399      0.00000
     80       6.9015      0.00000
     81       7.4125      0.00000
     82       7.4852      0.00000
     83       7.5908      0.00000
     84       7.6405      0.00000
     85       7.8752      0.00000
     86       7.8878      0.00000
     87       7.9603      0.00000
     88       8.3807      0.00000
     89       8.3988      0.00000
     90       8.4972      0.00000
     91       9.5895      0.00000
     92       9.6603      0.00000
     93       9.7094      0.00000
     94       9.7247      0.00000
     95       9.7293      0.00000
     96       9.8359      0.00000
     97      10.1234      0.00000
     98      10.2506      0.00000
     99      10.5875      0.00000
    100      10.7764      0.00000
    101      11.0313      0.00000
    102      11.0901      0.00000
    103      11.5803      0.00000
    104      11.8100      0.00000
    105      11.9595      0.00000
    106      12.1498      0.00000
    107      12.5296      0.00000
    108      12.6190      0.00000
    109      12.7656      0.00000
    110      12.7841      0.00000
    111      12.9300      0.00000
    112      12.9930      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6652      1.00000
      2      -7.8015      1.00000
      3      -7.3910      1.00000
      4      -6.9647      1.00000
      5      -6.4985      1.00000
      6      -6.3307      1.00000
      7      -6.0646      1.00000
      8      -5.8567      1.00000
      9      -5.6996      1.00000
     10      -5.6073      1.00000
     11      -5.5600      1.00000
     12      -5.4492      1.00000
     13      -5.3295      1.00000
     14      -5.0642      1.00000
     15      -5.0471      1.00000
     16      -4.9884      1.00000
     17      -4.9371      1.00000
     18      -4.7314      1.00000
     19      -4.7187      1.00000
     20      -4.6523      1.00000
     21      -4.3824      1.00000
     22      -4.2669      1.00000
     23      -4.2298      1.00000
     24      -4.1879      1.00000
     25      -4.1625      1.00000
     26      -4.1498      1.00000
     27      -3.8155      1.00000
     28      -3.7416      1.00000
     29      -3.6439      1.00000
     30      -3.5725      1.00000
     31      -3.3863      1.00000
     32      -3.3042      1.00000
     33      -3.2291      1.00000
     34      -3.1226      1.00000
     35      -3.0748      1.00000
     36      -3.0514      1.00000
     37      -2.9850      1.00000
     38      -2.8833      1.00000
     39      -2.8408      1.00000
     40      -2.7246      1.00000
     41      -2.5631      1.00000
     42      -2.5144      1.00000
     43      -2.4730      1.00000
     44      -2.2764      1.00000
     45      -2.1369      1.00000
     46      -2.1313      1.00000
     47      -2.0787      1.00000
     48      -1.9982      1.00000
     49      -1.8708      1.00000
     50      -1.7779      1.00000
     51      -1.7247      1.00000
     52      -1.6437      1.00000
     53      -1.6001      1.00000
     54      -1.5327      1.00000
     55      -1.2162      1.00000
     56      -1.0714      1.00000
     57      -1.0492      1.00000
     58      -0.8968      1.00000
     59      -0.7124      1.00000
     60      -0.6279      1.00000
     61      -0.5617      1.00000
     62      -0.3171      1.00000
     63      -0.2775      1.00000
     64      -0.1088      0.99957
     65       0.0992      0.00542
     66       0.2450      0.00000
     67       0.3851      0.00000
     68       0.9891      0.00000
     69       1.7671      0.00000
     70       1.9568      0.00000
     71       2.0871      0.00000
     72       2.2924      0.00000
     73       3.1949      0.00000
     74       3.5091      0.00000
     75       4.6167      0.00000
     76       4.8184      0.00000
     77       5.2777      0.00000
     78       5.4944      0.00000
     79       6.7399      0.00000
     80       6.9015      0.00000
     81       7.4125      0.00000
     82       7.4852      0.00000
     83       7.5908      0.00000
     84       7.6405      0.00000
     85       7.8752      0.00000
     86       7.8878      0.00000
     87       7.9603      0.00000
     88       8.3807      0.00000
     89       8.3988      0.00000
     90       8.4972      0.00000
     91       9.5895      0.00000
     92       9.6603      0.00000
     93       9.7094      0.00000
     94       9.7247      0.00000
     95       9.7293      0.00000
     96       9.8359      0.00000
     97      10.1234      0.00000
     98      10.2506      0.00000
     99      10.5875      0.00000
    100      10.7764      0.00000
    101      11.0313      0.00000
    102      11.0901      0.00000
    103      11.5803      0.00000
    104      11.8100      0.00000
    105      11.9595      0.00000
    106      12.1499      0.00000
    107      12.5296      0.00000
    108      12.6190      0.00000
    109      12.7656      0.00000
    110      12.7841      0.00000
    111      12.9300      0.00000
    112      12.9930      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6652      1.00000
      2      -7.8015      1.00000
      3      -7.3910      1.00000
      4      -6.9647      1.00000
      5      -6.4985      1.00000
      6      -6.3307      1.00000
      7      -6.0646      1.00000
      8      -5.8567      1.00000
      9      -5.6996      1.00000
     10      -5.6073      1.00000
     11      -5.5600      1.00000
     12      -5.4492      1.00000
     13      -5.3295      1.00000
     14      -5.0642      1.00000
     15      -5.0471      1.00000
     16      -4.9884      1.00000
     17      -4.9371      1.00000
     18      -4.7314      1.00000
     19      -4.7187      1.00000
     20      -4.6523      1.00000
     21      -4.3824      1.00000
     22      -4.2669      1.00000
     23      -4.2298      1.00000
     24      -4.1879      1.00000
     25      -4.1625      1.00000
     26      -4.1498      1.00000
     27      -3.8155      1.00000
     28      -3.7416      1.00000
     29      -3.6439      1.00000
     30      -3.5725      1.00000
     31      -3.3863      1.00000
     32      -3.3042      1.00000
     33      -3.2291      1.00000
     34      -3.1226      1.00000
     35      -3.0748      1.00000
     36      -3.0514      1.00000
     37      -2.9850      1.00000
     38      -2.8833      1.00000
     39      -2.8408      1.00000
     40      -2.7246      1.00000
     41      -2.5631      1.00000
     42      -2.5144      1.00000
     43      -2.4730      1.00000
     44      -2.2764      1.00000
     45      -2.1369      1.00000
     46      -2.1313      1.00000
     47      -2.0787      1.00000
     48      -1.9982      1.00000
     49      -1.8708      1.00000
     50      -1.7779      1.00000
     51      -1.7247      1.00000
     52      -1.6437      1.00000
     53      -1.6001      1.00000
     54      -1.5327      1.00000
     55      -1.2162      1.00000
     56      -1.0714      1.00000
     57      -1.0492      1.00000
     58      -0.8968      1.00000
     59      -0.7124      1.00000
     60      -0.6279      1.00000
     61      -0.5617      1.00000
     62      -0.3171      1.00000
     63      -0.2775      1.00000
     64      -0.1088      0.99957
     65       0.0992      0.00542
     66       0.2450      0.00000
     67       0.3851      0.00000
     68       0.9891      0.00000
     69       1.7671      0.00000
     70       1.9568      0.00000
     71       2.0871      0.00000
     72       2.2924      0.00000
     73       3.1949      0.00000
     74       3.5091      0.00000
     75       4.6167      0.00000
     76       4.8184      0.00000
     77       5.2777      0.00000
     78       5.4944      0.00000
     79       6.7399      0.00000
     80       6.9015      0.00000
     81       7.4125      0.00000
     82       7.4852      0.00000
     83       7.5908      0.00000
     84       7.6405      0.00000
     85       7.8752      0.00000
     86       7.8878      0.00000
     87       7.9603      0.00000
     88       8.3807      0.00000
     89       8.3988      0.00000
     90       8.4972      0.00000
     91       9.5895      0.00000
     92       9.6603      0.00000
     93       9.7094      0.00000
     94       9.7247      0.00000
     95       9.7293      0.00000
     96       9.8359      0.00000
     97      10.1234      0.00000
     98      10.2506      0.00000
     99      10.5875      0.00000
    100      10.7764      0.00000
    101      11.0313      0.00000
    102      11.0901      0.00000
    103      11.5803      0.00000
    104      11.8100      0.00000
    105      11.9595      0.00000
    106      12.1498      0.00000
    107      12.5296      0.00000
    108      12.6190      0.00000
    109      12.7656      0.00000
    110      12.7841      0.00000
    111      12.9300      0.00000
    112      12.9930      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
 -6.696   0.000  -0.000  -0.010  -0.000  -6.793   0.000  -0.000
  0.000  -6.523  -0.000  -0.000  -0.010   0.000  -6.625  -0.000
 -0.000  -0.000  -6.505  -0.000  -0.000  -0.000  -0.000  -6.607
 -0.010  -0.000  -0.000  -6.523   0.000  -0.009  -0.000  -0.000
 -0.000  -0.010  -0.000   0.000  -6.696  -0.000  -0.009  -0.000
 -6.793   0.000  -0.000  -0.009  -0.000  -6.874   0.000  -0.000
  0.000  -6.625  -0.000  -0.000  -0.009   0.000  -6.710  -0.000
 -0.000  -0.000  -6.607  -0.000  -0.000  -0.000  -0.000  -6.693
 -0.009  -0.000  -0.000  -6.625   0.000  -0.009  -0.000  -0.000
 -0.000  -0.009  -0.000   0.000  -6.793  -0.000  -0.009  -0.000
 -0.000  -0.000  -0.058  -0.000  -0.000  -0.000  -0.000  -0.058
 -0.000  -0.000  -0.086  -0.000  -0.000  -0.000  -0.000  -0.085
 -0.000   0.003   0.000  -0.000   0.001  -0.000   0.003   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.000   0.000   0.003  -0.000   0.001  -0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.000   0.002
  0.001  -0.000   0.000   0.007  -0.000   0.001  -0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.692  -0.000  -0.000  -0.011  -0.000  -6.789  -0.000  -0.000
 -0.000  -6.520  -0.000   0.000  -0.011  -0.000  -6.622  -0.000
 -0.000  -0.000  -6.502  -0.000  -0.000  -0.000  -0.000  -6.605
 -0.011   0.000  -0.000  -6.520  -0.000  -0.011   0.000  -0.000
 -0.000  -0.011  -0.000  -0.000  -6.692  -0.000  -0.011  -0.000
 -6.789  -0.000  -0.000  -0.011  -0.000  -6.870  -0.000  -0.000
 -0.000  -6.622  -0.000   0.000  -0.011  -0.000  -6.707  -0.000
 -0.000  -0.000  -6.605  -0.000  -0.000  -0.000  -0.000  -6.691
 -0.011   0.000  -0.000  -6.622  -0.000  -0.011   0.000  -0.000
 -0.000  -0.011  -0.000  -0.000  -6.789  -0.000  -0.011  -0.000
 -0.000   0.000  -0.057   0.000  -0.000  -0.000   0.000  -0.057
 -0.000   0.000  -0.085   0.000  -0.000  -0.000   0.000  -0.084
 -0.000   0.003   0.000  -0.000   0.001  -0.000   0.003   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000   0.000   0.003  -0.000   0.001  -0.000   0.000
 -0.000   0.007   0.000  -0.000   0.001  -0.000   0.007   0.000
 -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.000   0.002
  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
  2.532   0.000   0.000  -0.252   0.000  -1.692  -0.000  -0.000   0.051  -0.000   0.000  -0.000  -0.000  -0.000  -0.064   0.000
  0.000   4.585  -0.000  -0.000  -0.252  -0.000  -2.656   0.000   0.000   0.066  -0.000   0.000  -0.285  -0.000  -0.000   0.021
  0.000  -0.000   4.428  -0.000   0.000  -0.000   0.000  -2.883   0.000  -0.000   1.028  -0.175   0.000  -0.354  -0.000  -0.000
 -0.252  -0.000  -0.000   4.585   0.000   0.066   0.000   0.000  -2.656  -0.000  -0.000   0.000   0.000   0.000  -0.285  -0.000
  0.000  -0.252   0.000   0.000   2.532  -0.000   0.051  -0.000  -0.000  -1.692   0.000  -0.000  -0.064  -0.000  -0.000   0.003
 -1.692  -0.000  -0.000   0.066  -0.000   2.444   0.000  -0.000   0.079  -0.000   0.000  -0.000   0.000   0.000   0.060   0.000
 -0.000  -2.656   0.000   0.000   0.051   0.000   2.607  -0.000  -0.000   0.079   0.000  -0.000   0.271   0.000  -0.000  -0.019
 -0.000   0.000  -2.883   0.000  -0.000  -0.000  -0.000   3.117  -0.000   0.000  -0.825   0.085  -0.000   0.401   0.000  -0.000
  0.051   0.000   0.000  -2.656  -0.000   0.079  -0.000  -0.000   2.607   0.000   0.000  -0.000  -0.000   0.000   0.271   0.000
 -0.000   0.066  -0.000  -0.000  -1.692  -0.000   0.079   0.000   0.000   2.444   0.000   0.000   0.060   0.000   0.000  -0.003
  0.000  -0.000   1.028  -0.000   0.000   0.000   0.000  -0.825   0.000   0.000   2.403  -0.498   0.000   0.193   0.000  -0.000
 -0.000   0.000  -0.175   0.000  -0.000  -0.000  -0.000   0.085  -0.000   0.000  -0.498   0.126  -0.000  -0.075  -0.000   0.000
 -0.000  -0.285   0.000   0.000  -0.064   0.000   0.271  -0.000  -0.000   0.060   0.000  -0.000   0.255   0.000  -0.000  -0.014
 -0.000  -0.000  -0.354   0.000  -0.000   0.000   0.000   0.401   0.000   0.000   0.193  -0.075   0.000   0.160  -0.000  -0.000
 -0.064  -0.000  -0.000  -0.285  -0.000   0.060  -0.000   0.000   0.271   0.000   0.000  -0.000  -0.000  -0.000   0.255   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   0.015   0.000  -0.000  -0.000  -0.000  -0.022  -0.000  -0.000  -0.016   0.006  -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
  0.048  -0.000   0.000  -0.030   0.000  -0.030   0.000  -0.000   0.018  -0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000
 -0.000   0.018   0.000   0.000  -0.030   0.000  -0.010  -0.000  -0.000   0.020   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.007  -0.000   0.000  -0.000  -0.000   0.008   0.000  -0.000   0.001  -0.000  -0.000   0.002   0.000   0.000
 -0.030   0.000  -0.000   0.018  -0.000   0.020  -0.000   0.000  -0.010   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.030   0.000  -0.000   0.048  -0.000   0.018  -0.000   0.000  -0.030   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.030   0.000  -0.000   0.020  -0.000   0.017  -0.000   0.000  -0.012   0.000  -0.000   0.000   0.000   0.000  -0.001   0.000
  0.000  -0.010  -0.000  -0.000   0.018  -0.000   0.004   0.000   0.000  -0.012   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.008   0.000  -0.000   0.000   0.000  -0.009  -0.000   0.000  -0.001  -0.000   0.000  -0.002  -0.000  -0.000
  0.018  -0.000   0.000  -0.010   0.000  -0.012   0.000  -0.000   0.004  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.020  -0.000   0.000  -0.030   0.000  -0.012   0.000  -0.000   0.017  -0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.002   0.001   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.000   0.002  -0.000   0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000
  0.001  -0.000   0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   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)        -0.028         0.034
    CHARGE:  cpu time      0.3775: real time      0.3776
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      2.7159: real time      2.7164
    STRESS:  cpu time      4.3363: real time      4.3371
    FORCOR:  cpu time      0.0631: real time      0.0631
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1315: real time      0.1315
    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   268.42598   268.42598   268.42598
  Ewald   36990.77463 36990.77459-43860.37404    -0.00002     0.00004    -0.00001
  Hartree 38913.68829 38913.68828-38272.49346    -0.00001     0.00001    -0.00000
  E(xc)    -560.27936  -560.27937  -566.22769     0.00000     0.00000    -0.00000
  Local  -78121.25820-78121.25811 79796.06172    -0.00001    -0.00005     0.00001
  n-local    30.42234    30.42233    33.30387     0.00000     0.00000    -0.00000
  augment   623.89550   623.89546   663.68945     0.00004    -0.00000     0.00000
  Kinetic  1841.28202  1841.28203  1947.40421    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.04881   -13.04880     9.79004    -0.00001     0.00000     0.00000
  in kB     -38.26797   -38.26795    28.71104    -0.00002     0.00001     0.00000
  external pressure =      -15.94 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
 -----------------------------------------------------------------------------------------------
   -.389E-05 -.194E-05 0.188E+04   0.177E-06 -.374E-06 -.188E+04   -.100E-06 -.999E-07 -.131E+01   0.367E-05 0.233E-05 0.395E-04
   0.364E-05 -.171E+00 0.188E+04   -.174E-06 0.183E+00 -.188E+04   0.203E-06 -.120E-01 -.119E+01   -.363E-05 -.137E-05 0.457E-04
   -.148E+00 0.854E-01 0.188E+04   0.158E+00 -.914E-01 -.188E+04   -.104E-01 0.601E-02 -.119E+01   -.316E-05 -.256E-05 0.453E-04
   0.148E+00 0.854E-01 0.188E+04   -.158E+00 -.914E-01 -.188E+04   0.104E-01 0.601E-02 -.119E+01   0.321E-05 0.165E-05 0.414E-04
   -.571E+00 0.330E+00 0.116E+03   0.617E+00 -.356E+00 -.116E+03   -.834E-01 0.482E-01 0.114E+01   0.193E-05 -.203E-05 0.106E-03
   0.571E+00 0.330E+00 0.116E+03   -.617E+00 -.356E+00 -.116E+03   0.834E-01 0.482E-01 0.114E+01   -.194E-05 0.108E-06 0.104E-03
   0.147E-05 -.117E-04 0.127E+03   -.333E-05 0.119E-04 -.126E+03   -.698E-07 0.227E-06 0.268E+00   0.187E-05 -.173E-06 0.988E-04
   -.165E-05 -.659E+00 0.116E+03   0.351E-05 0.713E+00 -.116E+03   -.271E-07 -.964E-01 0.114E+01   -.185E-05 0.206E-05 0.105E-03
   0.612E+02 0.353E+02 -.161E+04   -.633E+02 -.365E+02 0.161E+04   0.210E+01 0.121E+01 0.378E+00   -.330E-04 -.190E-04 0.454E-04
   -.612E+02 0.353E+02 -.161E+04   0.633E+02 -.365E+02 0.161E+04   -.210E+01 0.121E+01 0.378E+00   0.334E-04 -.153E-04 0.421E-04
   0.463E-06 -.706E+02 -.161E+04   -.452E-05 0.731E+02 0.161E+04   -.179E-06 -.243E+01 0.378E+00   0.342E-05 0.363E-04 0.419E-04
   -.328E-05 -.631E-05 -.167E+04   0.666E-05 0.837E-05 0.167E+04   -.157E-07 0.901E-06 0.928E+00   -.336E-05 -.209E-05 0.697E-04
   0.118E-04 -.358E-04 -.145E+04   -.114E-04 0.441E-04 0.148E+04   0.120E-05 -.650E-05 -.320E+02   -.212E-05 -.151E-06 0.295E-04
 -----------------------------------------------------------------------------------------------
   -.208E-05 0.915E-05 0.311E+02   -.244E-13 -.603E-15 0.000E+00   0.261E-05 -.943E-05 -.311E+02   -.149E-05 -.277E-06 0.814E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.000000     -0.000000     -1.044916
      4.15779      0.80017      8.00000         0.000000      0.000128     -1.092246
      2.77186      3.20067      8.00000         0.000111     -0.000064     -1.092246
      5.54372      3.20067      8.00000        -0.000111     -0.000064     -1.092246
      5.54372      1.60033     10.26321        -0.037111      0.021426      0.864739
      2.77186      1.60033     10.26321         0.037111      0.021426      0.864739
      6.92965      4.00083     10.26321         0.000000      0.000000      1.703716
      4.15779      4.00083     10.26321         0.000000     -0.042852      0.864740
      8.25341      4.76511     12.66991        -0.024823     -0.014331     -0.011464
      5.60588      4.76511     12.66991         0.024824     -0.014333     -0.011464
      6.92965      2.47228     12.66991        -0.000001      0.028661     -0.011462
      4.15779      2.40050     12.63954         0.000000      0.000001     -0.060656
      1.38593      0.80017     13.82476        -0.000000      0.000002      0.118766
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000072


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06618999 eV

  energy  without entropy=      -76.05268336  energy(sigma->0) =      -76.05943667
 d Force = 0.8107015E-03[ 0.269E-04, 0.159E-02]  d Energy = 0.8191221E-03-0.842E-05
 d Force =-0.2578517E+02[-0.258E+02,-0.258E+02]  d Ewald  =-0.2578516E+02-0.674E-05
 


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


    POTLOK:  cpu time      2.9812: real time      2.9821


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




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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.2913: real time      0.2914
    FEWALD:  cpu time      0.0102: real time      0.0102
    ORTHCH:  cpu time      0.3210: real time      0.3213
     LOOP+:  cpu time    118.2259: real time    118.2680


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      0.0916: real time      0.0917
    SETDIJ:  cpu time      2.8907: real time      2.8915
     EDDAV:  cpu time      2.2244: real time      2.2248
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3180: real time      0.3180
    MIXING:  cpu time      0.0921: real time      0.0922
    --------------------------------------------
      LOOP:  cpu time      5.6177: real time      5.6190

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1564683E-03  (-0.6056809E-01)
 number of electron     126.0000011 magnetization       0.5461539
 augmentation part       37.8247707 magnetization       0.2973711

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009340 electrons x Angstroem
 Tr[quadrupol]      -640.820215

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.083209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24518E-01    rms(broyden)= 0.24508E-01
  rms(prec ) = 0.24854E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50917218
  Ewald energy   TEWEN  =     30101.50243343
  -Hartree energ DENC   =    -39535.56724934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60580815
  PAW double counting   =     11184.75166994   -10880.07609924
  entropy T*S    EENTRO =        -0.01371016
  eigenvalues    EBANDS =      -461.50906011
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06603320 eV

  energy without entropy =      -76.05232304  energy(sigma->0) =      -76.05917812


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




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


    POTLOK:  cpu time      0.0901: real time      0.0903
    SETDIJ:  cpu time      2.8917: real time      2.8927
     EDDAV:  cpu time      2.3669: real time      2.3679
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3062: real time      0.3062
    MIXING:  cpu time      0.0952: real time      0.0952
    --------------------------------------------
      LOOP:  cpu time      5.7509: real time      5.7531

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1019715E-02  (-0.1145693E-02)
 number of electron     126.0000011 magnetization       0.5467940
 augmentation part       37.8237896 magnetization       0.2960643

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009617 electrons x Angstroem
 Tr[quadrupol]      -640.821280

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.085676 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13095E-01    rms(broyden)= 0.13092E-01
  rms(prec ) = 0.13675E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9701
  0.9701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51163855
  Ewald energy   TEWEN  =     30101.50243343
  -Hartree energ DENC   =    -39535.43114175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.59472288
  PAW double counting   =     11182.07725446   -10877.38971876
  entropy T*S    EENTRO =        -0.01370068
  eigenvalues    EBANDS =      -461.64954299
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06705292 eV

  energy without entropy =      -76.05335223  energy(sigma->0) =      -76.06020257


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




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


    POTLOK:  cpu time      0.0999: real time      0.1001
    SETDIJ:  cpu time      2.9047: real time      2.9055
     EDDAV:  cpu time      2.3850: real time      2.3857
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3059: real time      0.3060
    MIXING:  cpu time      0.0965: real time      0.0965
    --------------------------------------------
      LOOP:  cpu time      5.7928: real time      5.7945

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.8323033E-05  (-0.6242292E-04)
 number of electron     126.0000011 magnetization       0.5467757
 augmentation part       37.8255872 magnetization       0.2995904

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007390 electrons x Angstroem
 Tr[quadrupol]      -640.816812

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.065842 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11517E-01    rms(broyden)= 0.11516E-01
  rms(prec ) = 0.12825E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8625
  1.3144  0.4105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49181073
  Ewald energy   TEWEN  =     30101.50243343
  -Hartree energ DENC   =    -39535.34806758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.59924039
  PAW double counting   =     11180.38287954   -10875.69110841
  entropy T*S    EENTRO =        -0.01370644
  eigenvalues    EBANDS =      -461.72152821
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06704459 eV

  energy without entropy =      -76.05333816  energy(sigma->0) =      -76.06019138


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




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


    POTLOK:  cpu time      0.1012: real time      0.1012
    SETDIJ:  cpu time      2.9017: real time      2.9024
     EDDAV:  cpu time      2.2791: real time      2.2795
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3350: real time      0.3352
    MIXING:  cpu time      0.0968: real time      0.0969
    --------------------------------------------
      LOOP:  cpu time      5.7146: real time      5.7160

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.2582023E-04  (-0.5050799E-04)
 number of electron     126.0000011 magnetization       0.5467355
 augmentation part       37.8264452 magnetization       0.2986726

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009941 electrons x Angstroem
 Tr[quadrupol]      -640.813526

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.088565 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.81399E-02    rms(broyden)= 0.81399E-02
  rms(prec ) = 0.10818E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  1.4612  0.5929  0.3448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51452617
  Ewald energy   TEWEN  =     30101.50243343
  -Hartree energ DENC   =    -39535.20816644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.59779708
  PAW double counting   =     11179.58284232   -10874.88612710
  entropy T*S    EENTRO =        -0.01336301
  eigenvalues    EBANDS =      -461.88796318
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06701877 eV

  energy without entropy =      -76.05365576  energy(sigma->0) =      -76.06033727


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1110: real time      0.1111
    SETDIJ:  cpu time      2.8897: real time      2.8906
     EDDAV:  cpu time      2.2594: real time      2.2598
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3057: real time      0.3057
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      5.6638: real time      5.6652

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1041223E-03  (-0.7597685E-04)
 number of electron     126.0000011 magnetization       0.5471377
 augmentation part       37.8248650 magnetization       0.2906030

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006700 electrons x Angstroem
 Tr[quadrupol]      -640.814045

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.059693 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20657E-01    rms(broyden)= 0.20657E-01
  rms(prec ) = 0.24544E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7479
  1.8724  0.6998  0.3005  0.1187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48566326
  Ewald energy   TEWEN  =     30101.50243343
  -Hartree energ DENC   =    -39535.26015028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.59707146
  PAW double counting   =     11179.34432380   -10874.64414350
  entropy T*S    EENTRO =        -0.01434966
  eigenvalues    EBANDS =      -461.80897335
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06712290 eV

  energy without entropy =      -76.05277324  energy(sigma->0) =      -76.05994807


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1008: real time      0.1009
    SETDIJ:  cpu time      2.8932: real time      2.8941
     EDDAV:  cpu time      2.2742: real time      2.2752
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3065: real time      0.3066
    MIXING:  cpu time      0.0968: real time      0.0968
    --------------------------------------------
      LOOP:  cpu time      5.6723: real time      5.6744

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1824753E-03  (-0.5688897E-04)
 number of electron     126.0000011 magnetization       0.5473400
 augmentation part       37.8252556 magnetization       0.2985805

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008403 electrons x Angstroem
 Tr[quadrupol]      -640.815960

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.074863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22339E-02    rms(broyden)= 0.22334E-02
  rms(prec ) = 0.24397E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8350
  2.3111  0.9155  0.5377  0.2963  0.1146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50082943
  Ewald energy   TEWEN  =     30101.50243343
  -Hartree energ DENC   =    -39535.27804890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.59616117
  PAW double counting   =     11178.92553395   -10874.22178870
  entropy T*S    EENTRO =        -0.01368593
  eigenvalues    EBANDS =      -461.80937681
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06694042 eV

  energy without entropy =      -76.05325449  energy(sigma->0) =      -76.06009745


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0996: real time      0.0997
    SETDIJ:  cpu time      2.8914: real time      2.8922
     EDDAV:  cpu time      2.3835: real time      2.3846
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3056: real time      0.3059
    MIXING:  cpu time      0.0982: real time      0.0982
    --------------------------------------------
      LOOP:  cpu time      5.7792: real time      5.7813

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.9460200E-05  (-0.2195241E-05)
 number of electron     126.0000011 magnetization       0.5474198
 augmentation part       37.8255614 magnetization       0.2981516

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008550 electrons x Angstroem
 Tr[quadrupol]      -640.814130

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.076170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12772E-02    rms(broyden)= 0.12772E-02
  rms(prec ) = 0.14332E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.3494  0.9383  0.4947  0.4947  0.2850  0.1156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50213600
  Ewald energy   TEWEN  =     30101.50243343
  -Hartree energ DENC   =    -39535.23241214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.59687334
  PAW double counting   =     11178.51080789   -10873.80474893
  entropy T*S    EENTRO =        -0.01361471
  eigenvalues    EBANDS =      -461.85940780
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06693096 eV

  energy without entropy =      -76.05331625  energy(sigma->0) =      -76.06012361


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0993: real time      0.0994
    SETDIJ:  cpu time      2.8906: real time      2.8914
     EDDAV:  cpu time      2.2032: real time      2.2036
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.1939: real time      5.1953

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3011446E-06  (-0.4225701E-06)
 number of electron     126.0000011 magnetization       0.5474198
 augmentation part       37.8255614 magnetization       0.2981516

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008358 electrons x Angstroem
 Tr[quadrupol]      -640.814142

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.074462 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50042849
  Ewald energy   TEWEN  =     30101.50243343
  -Hartree energ DENC   =    -39535.23819517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.59702725
  PAW double counting   =     11178.48809131   -10873.78163636
  entropy T*S    EENTRO =        -0.01369803
  eigenvalues    EBANDS =      -461.85238415
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06693126 eV

  energy without entropy =      -76.05323323  energy(sigma->0) =      -76.06008225


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7730       2 -73.8086       3 -73.8086       4 -73.8086       5 -74.1260
       6 -74.1260       7 -74.3519       8 -74.1260       9 -74.3390      10 -74.3390
      11 -74.3390      12 -73.5148      13 -77.0461
 
 
 
 E-fermi :   0.0075     XC(G=0):  -5.4741     alpha+bet : -5.6400

 val. band max:       -0.0338320848   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0458724629   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0797045477
 Fermi energy:         0.0075146246

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6552      1.00000
      2      -9.2345      1.00000
      3      -7.7089      1.00000
      4      -7.2372      1.00000
      5      -7.0986      1.00000
      6      -7.0986      1.00000
      7      -6.8090      1.00000
      8      -6.6741      1.00000
      9      -6.6741      1.00000
     10      -6.6597      1.00000
     11      -6.2351      1.00000
     12      -6.2351      1.00000
     13      -6.2188      1.00000
     14      -5.8847      1.00000
     15      -5.8847      1.00000
     16      -5.8579      1.00000
     17      -5.4656      1.00000
     18      -5.4656      1.00000
     19      -4.5124      1.00000
     20      -4.3105      1.00000
     21      -4.1771      1.00000
     22      -4.1771      1.00000
     23      -3.9938      1.00000
     24      -3.9938      1.00000
     25      -3.9420      1.00000
     26      -3.7182      1.00000
     27      -3.7182      1.00000
     28      -3.3375      1.00000
     29      -3.3216      1.00000
     30      -3.3216      1.00000
     31      -3.2079      1.00000
     32      -3.2079      1.00000
     33      -2.9559      1.00000
     34      -2.8653      1.00000
     35      -2.8653      1.00000
     36      -2.7948      1.00000
     37      -2.4717      1.00000
     38      -2.4717      1.00000
     39      -2.3313      1.00000
     40      -1.7134      1.00000
     41      -1.5894      1.00000
     42      -1.5894      1.00000
     43      -1.4314      1.00000
     44      -1.4314      1.00000
     45      -1.1897      1.00000
     46      -1.1897      1.00000
     47      -1.0307      1.00000
     48      -0.7283      1.00000
     49      -0.7283      1.00000
     50      -0.5407      1.00000
     51      -0.4627      1.00000
     52      -0.4627      1.00000
     53      -0.4587      1.00000
     54      -0.2418      1.00000
     55      -0.2418      1.00000
     56      -0.1977      1.00000
     57      -0.0914      0.99742
     58      -0.0914      0.99742
     59      -0.0412      0.91585
     60      -0.0338      0.87889
     61      -0.0338      0.87889
     62       0.0871      0.01221
     63       0.3225      0.00000
     64       0.3225      0.00000
     65       0.3495      0.00000
     66       0.3939      0.00000
     67       0.3939      0.00000
     68       0.8541      0.00000
     69       1.3069      0.00000
     70       1.3069      0.00000
     71       1.6671      0.00000
     72       2.5831      0.00000
     73       2.5831      0.00000
     74       2.7264      0.00000
     75       2.7526      0.00000
     76       2.7526      0.00000
     77       4.2404      0.00000
     78       5.4310      0.00000
     79       5.8438      0.00000
     80       5.9262      0.00000
     81       5.9262      0.00000
     82       6.0312      0.00000
     83       6.2998      0.00000
     84       6.2998      0.00000
     85       6.4747      0.00000
     86       6.7831      0.00000
     87       7.3392      0.00000
     88       7.6902      0.00000
     89       7.6902      0.00000
     90       8.2523      0.00000
     91       8.6350      0.00000
     92       9.4610      0.00000
     93       9.7212      0.00000
     94       9.7212      0.00000
     95      10.6370      0.00000
     96      10.6370      0.00000
     97      10.8263      0.00000
     98      11.0980      0.00000
     99      11.0980      0.00000
    100      11.1077      0.00000
    101      11.2005      0.00000
    102      11.2005      0.00000
    103      11.2546      0.00000
    104      11.5748      0.00000
    105      12.0464      0.00000
    106      12.1823      0.00000
    107      12.1824      0.00000
    108      12.2770      0.00000
    109      12.5097      0.00000
    110      12.5097      0.00000
    111      12.5838      0.00000
    112      12.7617      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6241      1.00000
      2      -7.7885      1.00000
      3      -7.4053      1.00000
      4      -6.9636      1.00000
      5      -6.4581      1.00000
      6      -6.3230      1.00000
      7      -6.0698      1.00000
      8      -5.8812      1.00000
      9      -5.7356      1.00000
     10      -5.6219      1.00000
     11      -5.5862      1.00000
     12      -5.4646      1.00000
     13      -5.3548      1.00000
     14      -5.1180      1.00000
     15      -5.0868      1.00000
     16      -5.0659      1.00000
     17      -4.9568      1.00000
     18      -4.7473      1.00000
     19      -4.7360      1.00000
     20      -4.6636      1.00000
     21      -4.4017      1.00000
     22      -4.3215      1.00000
     23      -4.2799      1.00000
     24      -4.2166      1.00000
     25      -4.1896      1.00000
     26      -4.1804      1.00000
     27      -3.8437      1.00000
     28      -3.7637      1.00000
     29      -3.6406      1.00000
     30      -3.5885      1.00000
     31      -3.4108      1.00000
     32      -3.3164      1.00000
     33      -3.2401      1.00000
     34      -3.1287      1.00000
     35      -3.0971      1.00000
     36      -3.0733      1.00000
     37      -3.0002      1.00000
     38      -2.9023      1.00000
     39      -2.8601      1.00000
     40      -2.7442      1.00000
     41      -2.6091      1.00000
     42      -2.5578      1.00000
     43      -2.4894      1.00000
     44      -2.3274      1.00000
     45      -2.2329      1.00000
     46      -2.1695      1.00000
     47      -2.1056      1.00000
     48      -2.0241      1.00000
     49      -1.9001      1.00000
     50      -1.7923      1.00000
     51      -1.7496      1.00000
     52      -1.6565      1.00000
     53      -1.6313      1.00000
     54      -1.5513      1.00000
     55      -1.2555      1.00000
     56      -1.1061      1.00000
     57      -1.0875      1.00000
     58      -0.9232      1.00000
     59      -0.7450      1.00000
     60      -0.6567      1.00000
     61      -0.5886      1.00000
     62      -0.3448      1.00000
     63      -0.3006      1.00000
     64      -0.1428      0.99999
     65       0.0459      0.13898
     66       0.1775      0.00000
     67       0.3774      0.00000
     68       0.9767      0.00000
     69       1.7450      0.00000
     70       1.9428      0.00000
     71       2.0380      0.00000
     72       2.2477      0.00000
     73       3.1820      0.00000
     74       3.4885      0.00000
     75       4.6096      0.00000
     76       4.8040      0.00000
     77       5.2578      0.00000
     78       5.4772      0.00000
     79       6.7322      0.00000
     80       6.8922      0.00000
     81       7.3871      0.00000
     82       7.4620      0.00000
     83       7.5818      0.00000
     84       7.6417      0.00000
     85       7.8150      0.00000
     86       7.8607      0.00000
     87       7.8910      0.00000
     88       8.3619      0.00000
     89       8.3942      0.00000
     90       8.4809      0.00000
     91       9.5770      0.00000
     92       9.6349      0.00000
     93       9.6812      0.00000
     94       9.7139      0.00000
     95       9.7214      0.00000
     96       9.8114      0.00000
     97      10.1069      0.00000
     98      10.2288      0.00000
     99      10.5852      0.00000
    100      10.7744      0.00000
    101      10.9566      0.00000
    102      11.0178      0.00000
    103      11.5692      0.00000
    104      11.8039      0.00000
    105      11.9417      0.00000
    106      12.1249      0.00000
    107      12.5072      0.00000
    108      12.5946      0.00000
    109      12.7337      0.00000
    110      12.7554      0.00000
    111      12.9052      0.00000
    112      12.9764      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6241      1.00000
      2      -7.7885      1.00000
      3      -7.4053      1.00000
      4      -6.9636      1.00000
      5      -6.4581      1.00000
      6      -6.3230      1.00000
      7      -6.0698      1.00000
      8      -5.8812      1.00000
      9      -5.7356      1.00000
     10      -5.6219      1.00000
     11      -5.5862      1.00000
     12      -5.4646      1.00000
     13      -5.3548      1.00000
     14      -5.1180      1.00000
     15      -5.0868      1.00000
     16      -5.0659      1.00000
     17      -4.9568      1.00000
     18      -4.7473      1.00000
     19      -4.7360      1.00000
     20      -4.6636      1.00000
     21      -4.4017      1.00000
     22      -4.3215      1.00000
     23      -4.2799      1.00000
     24      -4.2166      1.00000
     25      -4.1896      1.00000
     26      -4.1804      1.00000
     27      -3.8437      1.00000
     28      -3.7637      1.00000
     29      -3.6406      1.00000
     30      -3.5885      1.00000
     31      -3.4108      1.00000
     32      -3.3164      1.00000
     33      -3.2401      1.00000
     34      -3.1287      1.00000
     35      -3.0971      1.00000
     36      -3.0733      1.00000
     37      -3.0002      1.00000
     38      -2.9023      1.00000
     39      -2.8601      1.00000
     40      -2.7442      1.00000
     41      -2.6091      1.00000
     42      -2.5578      1.00000
     43      -2.4894      1.00000
     44      -2.3274      1.00000
     45      -2.2329      1.00000
     46      -2.1695      1.00000
     47      -2.1056      1.00000
     48      -2.0241      1.00000
     49      -1.9001      1.00000
     50      -1.7923      1.00000
     51      -1.7496      1.00000
     52      -1.6565      1.00000
     53      -1.6313      1.00000
     54      -1.5513      1.00000
     55      -1.2555      1.00000
     56      -1.1061      1.00000
     57      -1.0875      1.00000
     58      -0.9232      1.00000
     59      -0.7450      1.00000
     60      -0.6567      1.00000
     61      -0.5886      1.00000
     62      -0.3448      1.00000
     63      -0.3006      1.00000
     64      -0.1428      0.99999
     65       0.0459      0.13898
     66       0.1775      0.00000
     67       0.3774      0.00000
     68       0.9767      0.00000
     69       1.7450      0.00000
     70       1.9428      0.00000
     71       2.0380      0.00000
     72       2.2477      0.00000
     73       3.1820      0.00000
     74       3.4885      0.00000
     75       4.6096      0.00000
     76       4.8040      0.00000
     77       5.2578      0.00000
     78       5.4772      0.00000
     79       6.7322      0.00000
     80       6.8922      0.00000
     81       7.3871      0.00000
     82       7.4620      0.00000
     83       7.5818      0.00000
     84       7.6417      0.00000
     85       7.8150      0.00000
     86       7.8607      0.00000
     87       7.8910      0.00000
     88       8.3619      0.00000
     89       8.3942      0.00000
     90       8.4809      0.00000
     91       9.5770      0.00000
     92       9.6349      0.00000
     93       9.6812      0.00000
     94       9.7139      0.00000
     95       9.7214      0.00000
     96       9.8114      0.00000
     97      10.1069      0.00000
     98      10.2288      0.00000
     99      10.5852      0.00000
    100      10.7744      0.00000
    101      10.9566      0.00000
    102      11.0178      0.00000
    103      11.5692      0.00000
    104      11.8039      0.00000
    105      11.9417      0.00000
    106      12.1249      0.00000
    107      12.5072      0.00000
    108      12.5946      0.00000
    109      12.7337      0.00000
    110      12.7554      0.00000
    111      12.9052      0.00000
    112      12.9764      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6241      1.00000
      2      -7.7885      1.00000
      3      -7.4053      1.00000
      4      -6.9636      1.00000
      5      -6.4581      1.00000
      6      -6.3230      1.00000
      7      -6.0698      1.00000
      8      -5.8812      1.00000
      9      -5.7356      1.00000
     10      -5.6219      1.00000
     11      -5.5862      1.00000
     12      -5.4646      1.00000
     13      -5.3548      1.00000
     14      -5.1180      1.00000
     15      -5.0868      1.00000
     16      -5.0659      1.00000
     17      -4.9568      1.00000
     18      -4.7473      1.00000
     19      -4.7360      1.00000
     20      -4.6636      1.00000
     21      -4.4017      1.00000
     22      -4.3215      1.00000
     23      -4.2799      1.00000
     24      -4.2166      1.00000
     25      -4.1896      1.00000
     26      -4.1804      1.00000
     27      -3.8437      1.00000
     28      -3.7637      1.00000
     29      -3.6406      1.00000
     30      -3.5885      1.00000
     31      -3.4108      1.00000
     32      -3.3164      1.00000
     33      -3.2401      1.00000
     34      -3.1287      1.00000
     35      -3.0971      1.00000
     36      -3.0733      1.00000
     37      -3.0002      1.00000
     38      -2.9023      1.00000
     39      -2.8601      1.00000
     40      -2.7442      1.00000
     41      -2.6091      1.00000
     42      -2.5578      1.00000
     43      -2.4894      1.00000
     44      -2.3274      1.00000
     45      -2.2329      1.00000
     46      -2.1695      1.00000
     47      -2.1056      1.00000
     48      -2.0241      1.00000
     49      -1.9001      1.00000
     50      -1.7923      1.00000
     51      -1.7496      1.00000
     52      -1.6565      1.00000
     53      -1.6313      1.00000
     54      -1.5513      1.00000
     55      -1.2555      1.00000
     56      -1.1061      1.00000
     57      -1.0875      1.00000
     58      -0.9232      1.00000
     59      -0.7450      1.00000
     60      -0.6567      1.00000
     61      -0.5886      1.00000
     62      -0.3448      1.00000
     63      -0.3006      1.00000
     64      -0.1428      0.99999
     65       0.0459      0.13898
     66       0.1775      0.00000
     67       0.3774      0.00000
     68       0.9767      0.00000
     69       1.7450      0.00000
     70       1.9428      0.00000
     71       2.0380      0.00000
     72       2.2477      0.00000
     73       3.1820      0.00000
     74       3.4885      0.00000
     75       4.6096      0.00000
     76       4.8040      0.00000
     77       5.2578      0.00000
     78       5.4772      0.00000
     79       6.7322      0.00000
     80       6.8922      0.00000
     81       7.3871      0.00000
     82       7.4620      0.00000
     83       7.5818      0.00000
     84       7.6417      0.00000
     85       7.8150      0.00000
     86       7.8607      0.00000
     87       7.8910      0.00000
     88       8.3619      0.00000
     89       8.3942      0.00000
     90       8.4809      0.00000
     91       9.5770      0.00000
     92       9.6349      0.00000
     93       9.6812      0.00000
     94       9.7139      0.00000
     95       9.7214      0.00000
     96       9.8114      0.00000
     97      10.1069      0.00000
     98      10.2288      0.00000
     99      10.5852      0.00000
    100      10.7744      0.00000
    101      10.9566      0.00000
    102      11.0178      0.00000
    103      11.5692      0.00000
    104      11.8039      0.00000
    105      11.9417      0.00000
    106      12.1249      0.00000
    107      12.5072      0.00000
    108      12.5946      0.00000
    109      12.7337      0.00000
    110      12.7554      0.00000
    111      12.9052      0.00000
    112      12.9764      0.00000
 Fermi energy:         0.0075146246

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6637      1.00000
      2      -9.2222      1.00000
      3      -7.7122      1.00000
      4      -7.2164      1.00000
      5      -7.1049      1.00000
      6      -7.1049      1.00000
      7      -6.8033      1.00000
      8      -6.6105      1.00000
      9      -6.6105      1.00000
     10      -6.5725      1.00000
     11      -6.2231      1.00000
     12      -6.2231      1.00000
     13      -6.2069      1.00000
     14      -5.8665      1.00000
     15      -5.8665      1.00000
     16      -5.8258      1.00000
     17      -5.4603      1.00000
     18      -5.4603      1.00000
     19      -4.5138      1.00000
     20      -4.2778      1.00000
     21      -4.1728      1.00000
     22      -4.1728      1.00000
     23      -3.9641      1.00000
     24      -3.9641      1.00000
     25      -3.9087      1.00000
     26      -3.6138      1.00000
     27      -3.6138      1.00000
     28      -3.3253      1.00000
     29      -3.2981      1.00000
     30      -3.2981      1.00000
     31      -3.2054      1.00000
     32      -3.2054      1.00000
     33      -2.9222      1.00000
     34      -2.8314      1.00000
     35      -2.8314      1.00000
     36      -2.7926      1.00000
     37      -2.4671      1.00000
     38      -2.4671      1.00000
     39      -2.3290      1.00000
     40      -1.7146      1.00000
     41      -1.5560      1.00000
     42      -1.5560      1.00000
     43      -1.3953      1.00000
     44      -1.3953      1.00000
     45      -1.1818      1.00000
     46      -1.1818      1.00000
     47      -1.0091      1.00000
     48      -0.7175      1.00000
     49      -0.7175      1.00000
     50      -0.5333      1.00000
     51      -0.4398      1.00000
     52      -0.4398      1.00000
     53      -0.4349      1.00000
     54      -0.2135      1.00000
     55      -0.2135      1.00000
     56      -0.1749      1.00000
     57      -0.0743      0.98964
     58      -0.0743      0.98964
     59      -0.0390      0.90607
     60       0.1172      0.00096
     61       0.1172      0.00096
     62       0.1508      0.00003
     63       0.3299      0.00000
     64       0.3299      0.00000
     65       0.3728      0.00000
     66       0.4179      0.00000
     67       0.4179      0.00000
     68       0.8540      0.00000
     69       1.3063      0.00000
     70       1.3063      0.00000
     71       1.6858      0.00000
     72       2.5941      0.00000
     73       2.5941      0.00000
     74       2.7503      0.00000
     75       2.7913      0.00000
     76       2.7913      0.00000
     77       4.2558      0.00000
     78       5.5060      0.00000
     79       5.8882      0.00000
     80       5.9455      0.00000
     81       5.9455      0.00000
     82       6.0452      0.00000
     83       6.3153      0.00000
     84       6.3153      0.00000
     85       6.6503      0.00000
     86       6.8273      0.00000
     87       7.3565      0.00000
     88       7.7045      0.00000
     89       7.7045      0.00000
     90       8.3746      0.00000
     91       8.7043      0.00000
     92       9.4669      0.00000
     93       9.7263      0.00000
     94       9.7263      0.00000
     95      10.6502      0.00000
     96      10.6502      0.00000
     97      10.8856      0.00000
     98      11.1155      0.00000
     99      11.1155      0.00000
    100      11.1348      0.00000
    101      11.2039      0.00000
    102      11.2039      0.00000
    103      11.2722      0.00000
    104      11.6591      0.00000
    105      12.1630      0.00000
    106      12.2833      0.00000
    107      12.2834      0.00000
    108      12.3545      0.00000
    109      12.6662      0.00000
    110      12.6662      0.00000
    111      12.7502      0.00000
    112      12.7703      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6326      1.00000
      2      -7.7858      1.00000
      3      -7.3924      1.00000
      4      -6.9523      1.00000
      5      -6.4644      1.00000
      6      -6.3223      1.00000
      7      -6.0601      1.00000
      8      -5.8567      1.00000
      9      -5.7007      1.00000
     10      -5.6060      1.00000
     11      -5.5609      1.00000
     12      -5.4484      1.00000
     13      -5.3303      1.00000
     14      -5.0598      1.00000
     15      -5.0468      1.00000
     16      -4.9899      1.00000
     17      -4.9369      1.00000
     18      -4.7324      1.00000
     19      -4.7181      1.00000
     20      -4.6505      1.00000
     21      -4.3814      1.00000
     22      -4.2673      1.00000
     23      -4.2299      1.00000
     24      -4.1895      1.00000
     25      -4.1650      1.00000
     26      -4.1479      1.00000
     27      -3.8162      1.00000
     28      -3.7421      1.00000
     29      -3.6423      1.00000
     30      -3.5736      1.00000
     31      -3.3896      1.00000
     32      -3.3059      1.00000
     33      -3.2310      1.00000
     34      -3.1245      1.00000
     35      -3.0761      1.00000
     36      -3.0546      1.00000
     37      -2.9897      1.00000
     38      -2.8830      1.00000
     39      -2.8435      1.00000
     40      -2.7300      1.00000
     41      -2.5653      1.00000
     42      -2.5171      1.00000
     43      -2.4750      1.00000
     44      -2.2748      1.00000
     45      -2.1387      1.00000
     46      -2.1330      1.00000
     47      -2.0794      1.00000
     48      -1.9991      1.00000
     49      -1.8750      1.00000
     50      -1.7775      1.00000
     51      -1.7288      1.00000
     52      -1.6462      1.00000
     53      -1.6046      1.00000
     54      -1.5356      1.00000
     55      -1.2206      1.00000
     56      -1.0745      1.00000
     57      -1.0538      1.00000
     58      -0.8987      1.00000
     59      -0.7187      1.00000
     60      -0.6329      1.00000
     61      -0.5624      1.00000
     62      -0.3177      1.00000
     63      -0.2798      1.00000
     64      -0.1109      0.99960
     65       0.0975      0.00544
     66       0.2418      0.00000
     67       0.3769      0.00000
     68       0.9782      0.00000
     69       1.7659      0.00000
     70       1.9513      0.00000
     71       2.0839      0.00000
     72       2.2893      0.00000
     73       3.1873      0.00000
     74       3.4985      0.00000
     75       4.6179      0.00000
     76       4.8158      0.00000
     77       5.2722      0.00000
     78       5.4868      0.00000
     79       6.7693      0.00000
     80       6.9412      0.00000
     81       7.4106      0.00000
     82       7.4936      0.00000
     83       7.6229      0.00000
     84       7.6973      0.00000
     85       7.8736      0.00000
     86       8.0056      0.00000
     87       8.0602      0.00000
     88       8.3838      0.00000
     89       8.3974      0.00000
     90       8.5108      0.00000
     91       9.5866      0.00000
     92       9.6892      0.00000
     93       9.7440      0.00000
     94       9.7755      0.00000
     95       9.7902      0.00000
     96       9.9084      0.00000
     97      10.1884      0.00000
     98      10.2659      0.00000
     99      10.6076      0.00000
    100      10.8114      0.00000
    101      11.1583      0.00000
    102      11.2098      0.00000
    103      11.6037      0.00000
    104      11.8572      0.00000
    105      11.9947      0.00000
    106      12.1835      0.00000
    107      12.5466      0.00000
    108      12.6662      0.00000
    109      12.8110      0.00000
    110      12.8327      0.00000
    111      12.9806      0.00000
    112      12.9951      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6326      1.00000
      2      -7.7858      1.00000
      3      -7.3924      1.00000
      4      -6.9523      1.00000
      5      -6.4644      1.00000
      6      -6.3223      1.00000
      7      -6.0601      1.00000
      8      -5.8567      1.00000
      9      -5.7007      1.00000
     10      -5.6060      1.00000
     11      -5.5609      1.00000
     12      -5.4484      1.00000
     13      -5.3303      1.00000
     14      -5.0598      1.00000
     15      -5.0468      1.00000
     16      -4.9899      1.00000
     17      -4.9369      1.00000
     18      -4.7324      1.00000
     19      -4.7181      1.00000
     20      -4.6505      1.00000
     21      -4.3814      1.00000
     22      -4.2673      1.00000
     23      -4.2299      1.00000
     24      -4.1895      1.00000
     25      -4.1650      1.00000
     26      -4.1479      1.00000
     27      -3.8162      1.00000
     28      -3.7421      1.00000
     29      -3.6423      1.00000
     30      -3.5736      1.00000
     31      -3.3896      1.00000
     32      -3.3059      1.00000
     33      -3.2310      1.00000
     34      -3.1245      1.00000
     35      -3.0761      1.00000
     36      -3.0546      1.00000
     37      -2.9897      1.00000
     38      -2.8830      1.00000
     39      -2.8435      1.00000
     40      -2.7300      1.00000
     41      -2.5653      1.00000
     42      -2.5171      1.00000
     43      -2.4750      1.00000
     44      -2.2748      1.00000
     45      -2.1387      1.00000
     46      -2.1330      1.00000
     47      -2.0794      1.00000
     48      -1.9991      1.00000
     49      -1.8750      1.00000
     50      -1.7775      1.00000
     51      -1.7288      1.00000
     52      -1.6462      1.00000
     53      -1.6046      1.00000
     54      -1.5356      1.00000
     55      -1.2206      1.00000
     56      -1.0745      1.00000
     57      -1.0538      1.00000
     58      -0.8987      1.00000
     59      -0.7187      1.00000
     60      -0.6329      1.00000
     61      -0.5624      1.00000
     62      -0.3177      1.00000
     63      -0.2798      1.00000
     64      -0.1109      0.99960
     65       0.0975      0.00544
     66       0.2418      0.00000
     67       0.3769      0.00000
     68       0.9782      0.00000
     69       1.7659      0.00000
     70       1.9513      0.00000
     71       2.0839      0.00000
     72       2.2893      0.00000
     73       3.1873      0.00000
     74       3.4985      0.00000
     75       4.6179      0.00000
     76       4.8158      0.00000
     77       5.2722      0.00000
     78       5.4868      0.00000
     79       6.7693      0.00000
     80       6.9412      0.00000
     81       7.4106      0.00000
     82       7.4936      0.00000
     83       7.6229      0.00000
     84       7.6973      0.00000
     85       7.8736      0.00000
     86       8.0056      0.00000
     87       8.0602      0.00000
     88       8.3838      0.00000
     89       8.3974      0.00000
     90       8.5108      0.00000
     91       9.5866      0.00000
     92       9.6892      0.00000
     93       9.7440      0.00000
     94       9.7755      0.00000
     95       9.7902      0.00000
     96       9.9084      0.00000
     97      10.1884      0.00000
     98      10.2659      0.00000
     99      10.6076      0.00000
    100      10.8114      0.00000
    101      11.1583      0.00000
    102      11.2098      0.00000
    103      11.6037      0.00000
    104      11.8572      0.00000
    105      11.9947      0.00000
    106      12.1835      0.00000
    107      12.5466      0.00000
    108      12.6662      0.00000
    109      12.8110      0.00000
    110      12.8327      0.00000
    111      12.9806      0.00000
    112      12.9951      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6326      1.00000
      2      -7.7858      1.00000
      3      -7.3924      1.00000
      4      -6.9523      1.00000
      5      -6.4644      1.00000
      6      -6.3223      1.00000
      7      -6.0601      1.00000
      8      -5.8567      1.00000
      9      -5.7007      1.00000
     10      -5.6060      1.00000
     11      -5.5609      1.00000
     12      -5.4484      1.00000
     13      -5.3303      1.00000
     14      -5.0598      1.00000
     15      -5.0468      1.00000
     16      -4.9899      1.00000
     17      -4.9369      1.00000
     18      -4.7324      1.00000
     19      -4.7181      1.00000
     20      -4.6505      1.00000
     21      -4.3814      1.00000
     22      -4.2673      1.00000
     23      -4.2299      1.00000
     24      -4.1895      1.00000
     25      -4.1650      1.00000
     26      -4.1479      1.00000
     27      -3.8162      1.00000
     28      -3.7421      1.00000
     29      -3.6423      1.00000
     30      -3.5736      1.00000
     31      -3.3896      1.00000
     32      -3.3059      1.00000
     33      -3.2310      1.00000
     34      -3.1245      1.00000
     35      -3.0761      1.00000
     36      -3.0546      1.00000
     37      -2.9897      1.00000
     38      -2.8830      1.00000
     39      -2.8435      1.00000
     40      -2.7300      1.00000
     41      -2.5653      1.00000
     42      -2.5171      1.00000
     43      -2.4750      1.00000
     44      -2.2748      1.00000
     45      -2.1387      1.00000
     46      -2.1330      1.00000
     47      -2.0794      1.00000
     48      -1.9991      1.00000
     49      -1.8750      1.00000
     50      -1.7775      1.00000
     51      -1.7288      1.00000
     52      -1.6462      1.00000
     53      -1.6046      1.00000
     54      -1.5356      1.00000
     55      -1.2206      1.00000
     56      -1.0745      1.00000
     57      -1.0538      1.00000
     58      -0.8987      1.00000
     59      -0.7187      1.00000
     60      -0.6329      1.00000
     61      -0.5624      1.00000
     62      -0.3177      1.00000
     63      -0.2798      1.00000
     64      -0.1109      0.99960
     65       0.0975      0.00544
     66       0.2418      0.00000
     67       0.3769      0.00000
     68       0.9782      0.00000
     69       1.7659      0.00000
     70       1.9513      0.00000
     71       2.0839      0.00000
     72       2.2893      0.00000
     73       3.1873      0.00000
     74       3.4985      0.00000
     75       4.6179      0.00000
     76       4.8158      0.00000
     77       5.2722      0.00000
     78       5.4868      0.00000
     79       6.7693      0.00000
     80       6.9412      0.00000
     81       7.4106      0.00000
     82       7.4936      0.00000
     83       7.6229      0.00000
     84       7.6973      0.00000
     85       7.8736      0.00000
     86       8.0056      0.00000
     87       8.0602      0.00000
     88       8.3838      0.00000
     89       8.3974      0.00000
     90       8.5108      0.00000
     91       9.5866      0.00000
     92       9.6892      0.00000
     93       9.7440      0.00000
     94       9.7755      0.00000
     95       9.7902      0.00000
     96       9.9084      0.00000
     97      10.1884      0.00000
     98      10.2659      0.00000
     99      10.6076      0.00000
    100      10.8114      0.00000
    101      11.1583      0.00000
    102      11.2098      0.00000
    103      11.6037      0.00000
    104      11.8572      0.00000
    105      11.9947      0.00000
    106      12.1835      0.00000
    107      12.5466      0.00000
    108      12.6662      0.00000
    109      12.8110      0.00000
    110      12.8327      0.00000
    111      12.9806      0.00000
    112      12.9951      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
 -6.697   0.000  -0.000  -0.010  -0.000  -6.794   0.000  -0.000
  0.000  -6.524   0.000  -0.000  -0.010   0.000  -6.626   0.000
 -0.000   0.000  -6.506   0.000  -0.000  -0.000   0.000  -6.608
 -0.010  -0.000   0.000  -6.524   0.000  -0.010  -0.000   0.000
 -0.000  -0.010  -0.000   0.000  -6.697  -0.000  -0.010  -0.000
 -6.794   0.000  -0.000  -0.010  -0.000  -6.875   0.000  -0.000
  0.000  -6.626   0.000  -0.000  -0.010   0.000  -6.712   0.000
 -0.000   0.000  -6.608   0.000  -0.000  -0.000   0.000  -6.695
 -0.010  -0.000   0.000  -6.626   0.000  -0.009  -0.000   0.000
 -0.000  -0.010  -0.000   0.000  -6.794  -0.000  -0.009  -0.000
 -0.000  -0.000  -0.058  -0.000   0.000  -0.000  -0.000  -0.057
 -0.000  -0.000  -0.086  -0.000   0.000  -0.000  -0.000  -0.085
  0.000   0.003   0.000   0.000   0.001   0.000   0.003   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.001   0.000   0.000   0.003  -0.000   0.001   0.000   0.000
 -0.000   0.007   0.000   0.000   0.001  -0.000   0.007   0.000
  0.000  -0.000   0.002   0.000  -0.000   0.000  -0.000   0.002
  0.001   0.000   0.000   0.007  -0.000   0.001   0.000   0.000
 pseudopotential strength for first ion, spin component:            2
 -6.693   0.000  -0.000  -0.011  -0.000  -6.790   0.000  -0.000
  0.000  -6.521   0.000  -0.000  -0.011   0.000  -6.623   0.000
 -0.000   0.000  -6.504   0.000  -0.000  -0.000   0.000  -6.606
 -0.011  -0.000   0.000  -6.521   0.000  -0.011  -0.000   0.000
 -0.000  -0.011  -0.000   0.000  -6.693  -0.000  -0.011  -0.000
 -6.790   0.000  -0.000  -0.011  -0.000  -6.871   0.000  -0.000
  0.000  -6.623   0.000  -0.000  -0.011   0.000  -6.709   0.000
 -0.000   0.000  -6.606   0.000  -0.000  -0.000   0.000  -6.692
 -0.011  -0.000   0.000  -6.623   0.000  -0.011  -0.000   0.000
 -0.000  -0.011  -0.000   0.000  -6.790  -0.000  -0.011  -0.000
 -0.000  -0.000  -0.057  -0.000  -0.000  -0.000  -0.000  -0.056
 -0.000  -0.000  -0.085  -0.000  -0.000  -0.000  -0.000  -0.083
  0.000   0.003   0.000   0.000   0.001   0.000   0.003   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001   0.000   0.000   0.003   0.000   0.001   0.000   0.000
  0.000   0.007   0.000   0.000   0.001   0.000   0.007   0.000
  0.000  -0.000   0.002   0.000  -0.000   0.000  -0.000   0.002
  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
  2.532  -0.000   0.000  -0.254  -0.000  -1.692   0.000  -0.000   0.052   0.000  -0.000   0.000   0.000   0.000  -0.064  -0.000
 -0.000   4.584  -0.000   0.000  -0.254   0.000  -2.655   0.000  -0.000   0.067   0.000  -0.000  -0.285   0.000   0.000   0.021
  0.000  -0.000   4.424  -0.000   0.000  -0.000   0.000  -2.880   0.000  -0.000   1.027  -0.175  -0.000  -0.354  -0.000   0.000
 -0.254   0.000  -0.000   4.584  -0.000   0.067  -0.000   0.000  -2.655   0.000   0.000  -0.000   0.000  -0.000  -0.285  -0.000
 -0.000  -0.254   0.000  -0.000   2.532   0.000   0.052  -0.000   0.000  -1.692   0.000  -0.000  -0.064  -0.000   0.000   0.003
 -1.692   0.000  -0.000   0.067   0.000   2.444  -0.000   0.000   0.078  -0.000  -0.000   0.000  -0.000  -0.000   0.059  -0.000
  0.000  -2.655   0.000  -0.000   0.052  -0.000   2.607  -0.000   0.000   0.078  -0.000   0.000   0.271  -0.000  -0.000  -0.019
 -0.000   0.000  -2.880   0.000  -0.000   0.000  -0.000   3.114  -0.000   0.000  -0.824   0.085   0.000   0.400   0.000   0.000
  0.052  -0.000   0.000  -2.655   0.000   0.078   0.000  -0.000   2.607  -0.000   0.000  -0.000  -0.000   0.000   0.271   0.000
  0.000   0.067  -0.000   0.000  -1.692  -0.000   0.078   0.000  -0.000   2.444  -0.000   0.000   0.059   0.000  -0.000  -0.003
 -0.000   0.000   1.027   0.000   0.000  -0.000  -0.000  -0.824   0.000  -0.000   2.402  -0.497  -0.000   0.194  -0.000  -0.000
  0.000  -0.000  -0.175  -0.000  -0.000   0.000   0.000   0.085  -0.000   0.000  -0.497   0.125   0.000  -0.075  -0.000   0.000
  0.000  -0.285  -0.000   0.000  -0.064  -0.000   0.271   0.000  -0.000   0.059  -0.000   0.000   0.255  -0.000  -0.000  -0.014
  0.000   0.000  -0.354  -0.000  -0.000  -0.000  -0.000   0.400   0.000   0.000   0.194  -0.075  -0.000   0.160   0.000   0.000
 -0.064   0.000  -0.000  -0.285   0.000   0.059  -0.000   0.000   0.271  -0.000  -0.000  -0.000  -0.000   0.000   0.255   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   0.015   0.000   0.000   0.000   0.000  -0.022  -0.000  -0.000  -0.016   0.006   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
  0.049  -0.000   0.000  -0.029  -0.000  -0.030   0.000  -0.000   0.018   0.000  -0.000   0.000   0.000   0.000   0.001  -0.000
 -0.000   0.018  -0.000   0.000  -0.029   0.000  -0.010   0.000  -0.000   0.020   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.007   0.000   0.000  -0.000   0.000   0.008  -0.000  -0.000   0.001  -0.000   0.000   0.002   0.000  -0.000
 -0.029   0.000   0.000   0.018  -0.000   0.020  -0.000  -0.000  -0.010   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.029   0.000  -0.000   0.049   0.000   0.018  -0.000   0.000  -0.030   0.000  -0.000   0.001   0.000  -0.000  -0.000
 -0.030   0.000  -0.000   0.020   0.000   0.017  -0.000   0.000  -0.012  -0.000   0.000  -0.000   0.000   0.000  -0.001  -0.000
  0.000  -0.010   0.000  -0.000   0.018  -0.000   0.004  -0.000   0.000  -0.012  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.008  -0.000  -0.000   0.000  -0.000  -0.009  -0.000   0.000  -0.001  -0.000  -0.000  -0.002  -0.000   0.000
  0.018  -0.000  -0.000  -0.010   0.000  -0.012   0.000  -0.000   0.004  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.020  -0.000   0.000  -0.030  -0.000  -0.012   0.000  -0.000   0.017  -0.000   0.000  -0.001  -0.000   0.000   0.000
 -0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.003   0.001   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.000   0.002  -0.000   0.000   0.000  -0.000  -0.002   0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
  0.001   0.000   0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   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)        -0.094        -0.047
    CHARGE:  cpu time      0.3820: real time      0.3821
    FORLOC:  cpu time      0.0101: real time      0.0102
    FORNL :  cpu time      2.7184: real time      2.7189
    STRESS:  cpu time      4.3762: real time      4.3771
    FORCOR:  cpu time      0.0675: real time      0.0676
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1094: real time      0.1094
    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   268.42598   268.42598   268.42598
  Ewald   36969.23463 36969.23467-43836.98012    -0.00001    -0.00002     0.00002
  Hartree 38893.31611 38893.31612-38251.36544    -0.00001    -0.00000     0.00001
  E(xc)    -560.24572  -560.24573  -566.18279     0.00000     0.00000    -0.00000
  Local  -78079.43253-78079.43252 79751.82510    -0.00002     0.00002    -0.00002
  n-local    30.29335    30.29335    33.11012    -0.00000    -0.00000    -0.00000
  augment   623.92624   623.92620   663.66967     0.00004     0.00000    -0.00000
  Kinetic  1841.25726  1841.25726  1947.12332    -0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.22469   -13.22468     9.62583    -0.00001    -0.00000    -0.00000
  in kB     -38.78376   -38.78374    28.22946    -0.00002    -0.00000    -0.00000
  external pressure =      -16.45 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
 -----------------------------------------------------------------------------------------------
   -.333E-05 -.574E-05 0.188E+04   0.183E-06 -.164E-06 -.188E+04   0.754E-06 0.547E-06 -.131E+01   0.287E-05 0.528E-05 0.875E-03
   0.247E-05 -.151E+00 0.188E+04   -.172E-06 0.164E+00 -.188E+04   0.629E-07 -.119E-01 -.119E+01   -.223E-05 -.148E-02 0.182E-02
   -.131E+00 0.755E-01 0.188E+04   0.142E+00 -.821E-01 -.188E+04   -.103E-01 0.594E-02 -.119E+01   -.129E-02 0.742E-03 0.182E-02
   0.131E+00 0.755E-01 0.188E+04   -.142E+00 -.821E-01 -.188E+04   0.103E-01 0.594E-02 -.119E+01   0.129E-02 0.741E-03 0.180E-02
   -.785E+00 0.453E+00 0.115E+03   0.830E+00 -.479E+00 -.116E+03   -.810E-01 0.468E-01 0.114E+01   0.134E-02 -.779E-03 0.307E-01
   0.785E+00 0.453E+00 0.115E+03   -.830E+00 -.479E+00 -.116E+03   0.810E-01 0.468E-01 0.114E+01   -.134E-02 -.774E-03 0.307E-01
   -.107E-04 -.484E-05 0.127E+03   0.184E-05 0.119E-05 -.125E+03   -.124E-05 0.830E-06 0.289E+00   0.881E-05 0.273E-05 0.329E-01
   0.455E-05 -.906E+00 0.115E+03   -.759E-07 0.958E+00 -.116E+03   -.461E-06 -.936E-01 0.114E+01   -.425E-05 0.155E-02 0.307E-01
   0.611E+02 0.353E+02 -.161E+04   -.632E+02 -.365E+02 0.161E+04   0.210E+01 0.121E+01 0.398E+00   -.221E-02 -.127E-02 0.127E-01
   -.611E+02 0.353E+02 -.161E+04   0.632E+02 -.365E+02 0.161E+04   -.210E+01 0.121E+01 0.398E+00   0.220E-02 -.125E-02 0.127E-01
   -.261E-04 -.706E+02 -.161E+04   0.169E-04 0.730E+02 0.161E+04   -.469E-07 -.242E+01 0.398E+00   0.878E-05 0.253E-02 0.127E-01
   -.634E-05 -.211E-04 -.167E+04   -.103E-04 0.147E-04 0.166E+04   -.124E-05 -.792E-06 0.925E+00   0.170E-04 0.718E-05 0.294E-01
   -.865E-05 0.977E-05 -.145E+04   0.110E-04 -.141E-04 0.148E+04   -.253E-05 0.103E-05 -.320E+02   0.506E-06 0.273E-05 0.104E-01
 -----------------------------------------------------------------------------------------------
   -.870E-05 -.239E-04 0.308E+02   -.150E-13 -.334E-13 0.455E-12   -.600E-05 0.594E-05 -.310E+02   0.106E-04 0.187E-04 0.209E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000001     -0.000000     -1.044898
      4.15779      0.80017      8.00000         0.000000     -0.000249     -1.091764
      2.77186      3.20067      8.00000        -0.000214      0.000124     -1.091763
      5.54372      3.20067      8.00000         0.000214      0.000124     -1.091769
      5.54372      1.60033     10.26321        -0.034434      0.019880      0.867172
      2.77186      1.60033     10.26321         0.034433      0.019879      0.867172
      6.92965      4.00083     10.26321        -0.000001     -0.000000      1.723922
      4.15779      4.00083     10.26321         0.000000     -0.039760      0.867170
      8.25439      4.76567     12.67171        -0.015279     -0.008823      0.002977
      5.60490      4.76567     12.67171         0.015280     -0.008822      0.002978
      6.92965      2.47115     12.67171        -0.000000      0.017648      0.002978
      4.15779      2.40050     12.63748        -0.000001     -0.000000     -0.048537
      1.38593      0.80017     13.83469         0.000001     -0.000001      0.034362
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.000001      0.000041


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06693126 eV

  energy  without entropy=      -76.05323323  energy(sigma->0) =      -76.06008225
 d Force = 0.7716353E-03[ 0.398E-03, 0.115E-02]  d Energy = 0.7412746E-03 0.304E-04
 d Force = 0.1968596E+02[ 0.197E+02, 0.197E+02]  d Ewald  = 0.1968599E+02-0.285E-04
 


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


    POTLOK:  cpu time      2.9925: real time      2.9936


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000741  1 .order   -0.000772   -0.001146   -0.000398
  (g-gl).g = 0.938E-03      g.g   = 0.598E-03  gl.gl    = 0.339E-02
 g(Force)  = 0.598E-03   g(Stress)= 0.000E+00 ortho     =-0.354E-04
 gamma     =   0.27628
 trial     =   1.94917
 opt step  =   4.04243  (harmonic =   2.98523) maximal distance =0.02059006
 next E    =   -76.067107   (d E  =  -0.00092)


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


      MLFF:  cpu time      0.0007: real time      0.0016
    WAVPRE:  cpu time      0.3050: real time      0.3051
    FEWALD:  cpu time      0.0101: real time      0.0101
    ORTHCH:  cpu time      0.3174: real time      0.3174
     LOOP+:  cpu time     59.5028: real time     59.5214


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      0.0893: real time      0.0895
    SETDIJ:  cpu time      2.9015: real time      2.9021
     EDDAV:  cpu time      2.2283: real time      2.2289
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3087: real time      0.3087
    MIXING:  cpu time      0.0938: real time      0.0938
    --------------------------------------------
      LOOP:  cpu time      5.6225: real time      5.6240

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1079972E-02  (-0.6980539E-01)
 number of electron     126.0000012 magnetization       0.5478911
 augmentation part       37.8246566 magnetization       0.2978077

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008275 electrons x Angstroem
 Tr[quadrupol]      -640.962546

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000011 eV
 added-field ion interaction          0.073995 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26566E-01    rms(broyden)= 0.26556E-01
  rms(prec ) = 0.26930E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49996122
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.47837098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.57415388
  PAW double counting   =     11178.45683811   -10873.74983041
  entropy T*S    EENTRO =        -0.01392167
  eigenvalues    EBANDS =      -461.43739035
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06585099 eV

  energy without entropy =      -76.05192932  energy(sigma->0) =      -76.05889015


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




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


    POTLOK:  cpu time      0.1017: real time      0.1018
    SETDIJ:  cpu time      2.8918: real time      2.8926
     EDDAV:  cpu time      2.3341: real time      2.3352
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3067: real time      0.3069
    MIXING:  cpu time      0.0950: real time      0.0950
    --------------------------------------------
      LOOP:  cpu time      5.7301: real time      5.7323

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1206082E-02  (-0.1329844E-02)
 number of electron     126.0000012 magnetization       0.5482033
 augmentation part       37.8238376 magnetization       0.2980724

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009124 electrons x Angstroem
 Tr[quadrupol]      -640.963914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.081587 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11982E-01    rms(broyden)= 0.11977E-01
  rms(prec ) = 0.13410E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9920
  0.9920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50755159
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.32897607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56218887
  PAW double counting   =     11175.59393677   -10870.87425783
  entropy T*S    EENTRO =        -0.01370860
  eigenvalues    EBANDS =      -461.59650100
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06705707 eV

  energy without entropy =      -76.05334847  energy(sigma->0) =      -76.06020277


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




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


    POTLOK:  cpu time      0.1017: real time      0.1018
    SETDIJ:  cpu time      2.8922: real time      2.8928
     EDDAV:  cpu time      2.3018: real time      2.3024
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3075: real time      0.3076
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      5.6998: real time      5.7011

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.6706663E-03  (-0.1868367E-03)
 number of electron     126.0000012 magnetization       0.5485443
 augmentation part       37.8240405 magnetization       0.2865656

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.002900 electrons x Angstroem
 Tr[quadrupol]      -640.955869

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.025936 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36346E-01    rms(broyden)= 0.36346E-01
  rms(prec ) = 0.45378E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5107
  1.0055  0.0159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.45191266
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.21060329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56749937
  PAW double counting   =     11173.89362651   -10869.16950063
  entropy T*S    EENTRO =        -0.01509595
  eigenvalues    EBANDS =      -461.66827560
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06772774 eV

  energy without entropy =      -76.05263178  energy(sigma->0) =      -76.06017976


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




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


    POTLOK:  cpu time      0.1016: real time      0.1018
    SETDIJ:  cpu time      2.8947: real time      2.8956
     EDDAV:  cpu time      2.3172: real time      2.3183
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3080: real time      0.3081
    MIXING:  cpu time      0.0963: real time      0.0963
    --------------------------------------------
      LOOP:  cpu time      5.7187: real time      5.7209

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.6287997E-03  (-0.1193020E-03)
 number of electron     126.0000012 magnetization       0.5484793
 augmentation part       37.8250480 magnetization       0.2971177

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005375 electrons x Angstroem
 Tr[quadrupol]      -640.956896

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.048064 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13133E-01    rms(broyden)= 0.13133E-01
  rms(prec ) = 0.16331E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6273
  1.3544  0.4195  0.1080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.47403708
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.19921775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56716274
  PAW double counting   =     11173.62852080   -10868.90273970
  entropy T*S    EENTRO =        -0.01414557
  eigenvalues    EBANDS =      -461.70342573
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06709894 eV

  energy without entropy =      -76.05295336  energy(sigma->0) =      -76.06002615


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1168: real time      0.1169
    SETDIJ:  cpu time      2.8971: real time      2.8978
     EDDAV:  cpu time      2.2720: real time      2.2725
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3298: real time      0.3300
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      5.7144: real time      5.7158

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1463532E-03  (-0.4628397E-04)
 number of electron     126.0000012 magnetization       0.5488330
 augmentation part       37.8256704 magnetization       0.2955755

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007529 electrons x Angstroem
 Tr[quadrupol]      -640.954389

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.067327 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11783E-01    rms(broyden)= 0.11783E-01
  rms(prec ) = 0.12459E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7044
  1.7381  0.6757  0.2932  0.1103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49329518
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.07172306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56452750
  PAW double counting   =     11172.83281008   -10868.10226912
  entropy T*S    EENTRO =        -0.01396439
  eigenvalues    EBANDS =      -461.85233798
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06695258 eV

  energy without entropy =      -76.05298819  energy(sigma->0) =      -76.05997039


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1004: real time      0.1005
    SETDIJ:  cpu time      2.9008: real time      2.9018
     EDDAV:  cpu time      2.3435: real time      2.3441
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3098: real time      0.3099
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      5.7541: real time      5.7559

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3285666E-04  (-0.2564018E-04)
 number of electron     126.0000012 magnetization       0.5490754
 augmentation part       37.8252417 magnetization       0.2980975

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006952 electrons x Angstroem
 Tr[quadrupol]      -640.956761

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.062165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43829E-02    rms(broyden)= 0.43824E-02
  rms(prec ) = 0.47870E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.2326  0.9060  0.4628  0.1107  0.2948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48813461
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.12595828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56301195
  PAW double counting   =     11172.23588823   -10867.50002773
  entropy T*S    EENTRO =        -0.01397004
  eigenvalues    EBANDS =      -461.79670767
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06691973 eV

  energy without entropy =      -76.05294969  energy(sigma->0) =      -76.05993471


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.8990: real time      2.8998
     EDDAV:  cpu time      2.3371: real time      2.3383
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3072: real time      0.3073
    MIXING:  cpu time      0.0999: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      5.7445: real time      5.7466

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.8253512E-05  (-0.1363714E-05)
 number of electron     126.0000012 magnetization       0.5491709
 augmentation part       37.8255637 magnetization       0.2985039

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007156 electrons x Angstroem
 Tr[quadrupol]      -640.954774

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24209E-02    rms(broyden)= 0.24208E-02
  rms(prec ) = 0.25464E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  2.3449  0.9341  0.1107  0.4816  0.4816  0.2864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48996024
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.08220379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56414263
  PAW double counting   =     11171.72951766   -10866.99041512
  entropy T*S    EENTRO =        -0.01381887
  eigenvalues    EBANDS =      -461.84680342
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06691147 eV

  energy without entropy =      -76.05309260  energy(sigma->0) =      -76.06000204


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.8959: real time      2.8967
     EDDAV:  cpu time      2.3310: real time      2.3317
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3074: real time      0.3075
    MIXING:  cpu time      0.1095: real time      0.1095
    --------------------------------------------
      LOOP:  cpu time      5.7452: real time      5.7468

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.2016539E-05  (-0.6274486E-06)
 number of electron     126.0000012 magnetization       0.5493634
 augmentation part       37.8253736 magnetization       0.2985219

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006967 electrons x Angstroem
 Tr[quadrupol]      -640.954826

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.062296 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24026E-02    rms(broyden)= 0.24026E-02
  rms(prec ) = 0.26937E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8447
  2.4986  1.0685  1.0685  0.1107  0.5008  0.2841  0.3817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48826634
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.09028700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56434749
  PAW double counting   =     11171.70053851   -10866.96072659
  entropy T*S    EENTRO =        -0.01392769
  eigenvalues    EBANDS =      -461.83783374
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06691349 eV

  energy without entropy =      -76.05298580  energy(sigma->0) =      -76.05994965


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1081: real time      0.1082
    SETDIJ:  cpu time      2.8902: real time      2.8910
     EDDAV:  cpu time      1.8992: real time      1.8996
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3041: real time      0.3041
    MIXING:  cpu time      0.1017: real time      0.1017
    --------------------------------------------
      LOOP:  cpu time      5.3042: real time      5.3054

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2881286E-05  (-0.1491610E-06)
 number of electron     126.0000012 magnetization       0.5494719
 augmentation part       37.8252812 magnetization       0.2988893

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006913 electrons x Angstroem
 Tr[quadrupol]      -640.954422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.061815 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15194E-02    rms(broyden)= 0.15194E-02
  rms(prec ) = 0.17966E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8948
  2.4253  1.6917  1.0782  0.1107  0.6707  0.4909  0.2879  0.4032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48778545
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.08215266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56442163
  PAW double counting   =     11171.70026823   -10866.95964641
  entropy T*S    EENTRO =        -0.01390313
  eigenvalues    EBANDS =      -461.84639869
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06691637 eV

  energy without entropy =      -76.05301325  energy(sigma->0) =      -76.05996481


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0992: real time      0.0993
    SETDIJ:  cpu time      2.8945: real time      2.8953
     EDDAV:  cpu time      1.8898: real time      1.8904
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3153: real time      0.3155
    MIXING:  cpu time      0.1041: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time      5.3038: real time      5.3055

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.3382469E-05  (-0.6523966E-07)
 number of electron     126.0000012 magnetization       0.5495665
 augmentation part       37.8253461 magnetization       0.2990567

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006883 electrons x Angstroem
 Tr[quadrupol]      -640.954074

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.061548 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12189E-02    rms(broyden)= 0.12189E-02
  rms(prec ) = 0.14481E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9010
  2.5691  1.7246  1.1794  0.8821  0.1107  0.2876  0.4646  0.4646  0.4264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48751861
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.07341276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56445961
  PAW double counting   =     11171.74141055   -10867.00093387
  entropy T*S    EENTRO =        -0.01388196
  eigenvalues    EBANDS =      -461.85478914
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06691975 eV

  energy without entropy =      -76.05303780  energy(sigma->0) =      -76.05997877


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




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


    POTLOK:  cpu time      0.1026: real time      0.1026
    SETDIJ:  cpu time      2.8955: real time      2.8962
     EDDAV:  cpu time      1.9024: real time      1.9030
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3090: real time      0.3091
    MIXING:  cpu time      0.1056: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time      5.3159: real time      5.3174

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3269502E-05  (-0.6066990E-07)
 number of electron     126.0000012 magnetization       0.5496530
 augmentation part       37.8253609 magnetization       0.2994191

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006912 electrons x Angstroem
 Tr[quadrupol]      -640.953781

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.061806 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44641E-03    rms(broyden)= 0.44641E-03
  rms(prec ) = 0.50599E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9321
  2.6505  2.1287  1.0985  1.0985  0.1107  0.6181  0.2876  0.5049  0.4224  0.4016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48777570
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.06383156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56438383
  PAW double counting   =     11171.75213602   -10867.01159784
  entropy T*S    EENTRO =        -0.01385274
  eigenvalues    EBANDS =      -461.86464564
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06692302 eV

  energy without entropy =      -76.05307029  energy(sigma->0) =      -76.05999666


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.9079: real time      2.9089
     EDDAV:  cpu time      1.8696: real time      1.8705
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3081: real time      0.3081
    MIXING:  cpu time      0.1175: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time      5.3044: real time      5.3064

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.4903537E-05  (-0.9593801E-08)
 number of electron     126.0000012 magnetization       0.5497369
 augmentation part       37.8253768 magnetization       0.2995361

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006853 electrons x Angstroem
 Tr[quadrupol]      -640.953482

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.061278 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31333E-03    rms(broyden)= 0.31332E-03
  rms(prec ) = 0.36507E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9427
  2.8656  2.2215  1.1169  1.1169  0.1107  0.6762  0.6762  0.2876  0.4540  0.4540
  0.3900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48724829
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.05641180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56436636
  PAW double counting   =     11171.76398976   -10867.02344832
  entropy T*S    EENTRO =        -0.01385350
  eigenvalues    EBANDS =      -461.87152791
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06692793 eV

  energy without entropy =      -76.05307443  energy(sigma->0) =      -76.06000118


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1141: real time      0.1141
    SETDIJ:  cpu time      2.9095: real time      2.9108
     EDDAV:  cpu time      1.9002: real time      1.9007
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3081: real time      0.3082
    MIXING:  cpu time      0.1190: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      5.3517: real time      5.3537

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6126269E-05  (-0.3268602E-08)
 number of electron     126.0000012 magnetization       0.5498747
 augmentation part       37.8253752 magnetization       0.2996856

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006789 electrons x Angstroem
 Tr[quadrupol]      -640.953152

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.060705 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23521E-03    rms(broyden)= 0.23521E-03
  rms(prec ) = 0.29021E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0766
  3.4498  2.3698  1.8147  1.1881  0.8872  0.8872  0.1107  0.6123  0.2876  0.4590
  0.4590  0.3940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48667525
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.04883383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56435114
  PAW double counting   =     11171.77280114   -10867.03222132
  entropy T*S    EENTRO =        -0.01385285
  eigenvalues    EBANDS =      -461.87856279
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06693405 eV

  energy without entropy =      -76.05308121  energy(sigma->0) =      -76.06000763


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1125
    SETDIJ:  cpu time      2.9074: real time      2.9083
     EDDAV:  cpu time      1.9045: real time      1.9051
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.3088: real time      0.3088
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      5.3552: real time      5.3569

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.1244732E-04  (-0.9659055E-08)
 number of electron     126.0000012 magnetization       0.5499089
 augmentation part       37.8253805 magnetization       0.2997606

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006672 electrons x Angstroem
 Tr[quadrupol]      -640.952517

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.059659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77936E-04    rms(broyden)= 0.77935E-04
  rms(prec ) = 0.10867E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0895
  3.8029  2.5720  1.9300  1.1483  0.8877  0.8877  0.1107  0.6781  0.2876  0.5435
  0.4734  0.4474  0.3948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48562963
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.03441418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56430324
  PAW double counting   =     11171.78377197   -10867.04317913
  entropy T*S    EENTRO =        -0.01384667
  eigenvalues    EBANDS =      -461.89192057
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06694650 eV

  energy without entropy =      -76.05309983  energy(sigma->0) =      -76.06002317


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1125: real time      0.1125
    SETDIJ:  cpu time      2.9025: real time      2.9035
     EDDAV:  cpu time      1.9010: real time      1.9015
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3085: real time      0.3086
    MIXING:  cpu time      0.1353: real time      0.1353
    --------------------------------------------
      LOOP:  cpu time      5.3606: real time      5.3623

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.3923313E-05  (-0.2065579E-08)
 number of electron     126.0000012 magnetization       0.5499631
 augmentation part       37.8253846 magnetization       0.2998213

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006638 electrons x Angstroem
 Tr[quadrupol]      -640.952330

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.059356 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47197E-04    rms(broyden)= 0.47197E-04
  rms(prec ) = 0.62809E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1053
  4.0427  2.6001  1.9777  1.1610  1.1610  0.8910  0.8910  0.1107  0.6125  0.2876
  0.4620  0.4606  0.3971  0.4187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48532704
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.03042520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56428594
  PAW double counting   =     11171.78600925   -10867.04543225
  entropy T*S    EENTRO =        -0.01384659
  eigenvalues    EBANDS =      -461.89557781
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06695042 eV

  energy without entropy =      -76.05310384  energy(sigma->0) =      -76.06002713


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1227: real time      0.1229
    SETDIJ:  cpu time      2.8999: real time      2.9005
     EDDAV:  cpu time      1.8522: real time      1.8526
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3075: real time      0.3077
    MIXING:  cpu time      0.1249: real time      0.1249
    --------------------------------------------
      LOOP:  cpu time      5.3080: real time      5.3094

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.6234171E-05  (-0.2712955E-08)
 number of electron     126.0000012 magnetization       0.5500395
 augmentation part       37.8253859 magnetization       0.2999028

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006575 electrons x Angstroem
 Tr[quadrupol]      -640.952005

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.058797 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34001E-04    rms(broyden)= 0.34001E-04
  rms(prec ) = 0.37554E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3123
  6.3070  2.6442  2.2479  1.9143  1.1965  0.9252  0.9252  0.1107  0.7663  0.6229
  0.2876  0.3942  0.4635  0.4515  0.4280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48476786
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.02388315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56425682
  PAW double counting   =     11171.78510412   -10867.04451853
  entropy T*S    EENTRO =        -0.01384543
  eigenvalues    EBANDS =      -461.90154755
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06695666 eV

  energy without entropy =      -76.05311123  energy(sigma->0) =      -76.06003394


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




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1137: real time      0.1137
    SETDIJ:  cpu time      2.8900: real time      2.8909
     EDDAV:  cpu time      1.8945: real time      1.8950
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3316: real time      0.3317
    MIXING:  cpu time      0.1149: real time      0.1149
    --------------------------------------------
      LOOP:  cpu time      5.3455: real time      5.3471

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.6549744E-05  (-0.6073005E-08)
 number of electron     126.0000012 magnetization       0.5500466
 augmentation part       37.8253880 magnetization       0.2999038

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006479 electrons x Angstroem
 Tr[quadrupol]      -640.951515

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.057940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35532E-04    rms(broyden)= 0.35531E-04
  rms(prec ) = 0.37110E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3943
  7.7329  2.8316  2.3993  1.8548  1.1109  1.1109  1.0560  0.1107  0.7228  0.7228
  0.6235  0.2876  0.4723  0.3941  0.4391  0.4391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48391054
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.01451153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56421898
  PAW double counting   =     11171.78378144   -10867.04318716
  entropy T*S    EENTRO =        -0.01384390
  eigenvalues    EBANDS =      -461.91004078
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06696321 eV

  energy without entropy =      -76.05311931  energy(sigma->0) =      -76.06004126


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




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0905
    SETDIJ:  cpu time      2.8925: real time      2.8933
     EDDAV:  cpu time      1.8892: real time      1.8897
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8729: real time      4.8743

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6540722E-06  (-0.7801252E-09)
 number of electron     126.0000012 magnetization       0.5500466
 augmentation part       37.8253880 magnetization       0.2999038

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006460 electrons x Angstroem
 Tr[quadrupol]      -640.951418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.057764 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48373528
  Ewald energy   TEWEN  =     30080.35170725
  -Hartree energ DENC   =    -39514.01323593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.56421285
  PAW double counting   =     11171.78276116   -10867.04216819
  entropy T*S    EENTRO =        -0.01384493
  eigenvalues    EBANDS =      -461.91113331
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06696386 eV

  energy without entropy =      -76.05311893  energy(sigma->0) =      -76.06004140


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7771       2 -73.8117       3 -73.8117       4 -73.8117       5 -74.1276
       6 -74.1276       7 -74.3565       8 -74.1276       9 -74.3399      10 -74.3399
      11 -74.3399      12 -73.5244      13 -77.0295
 
 
 
 E-fermi :   0.0049     XC(G=0):  -5.4805     alpha+bet : -5.6401

 val. band max:       -0.0366800680   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0429122627   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0795923307
 Fermi energy:         0.0049457935

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6202      1.00000
      2      -9.2367      1.00000
      3      -7.7102      1.00000
      4      -7.2371      1.00000
      5      -7.0744      1.00000
      6      -7.0744      1.00000
      7      -6.8061      1.00000
      8      -6.6759      1.00000
      9      -6.6759      1.00000
     10      -6.6615      1.00000
     11      -6.2350      1.00000
     12      -6.2350      1.00000
     13      -6.2213      1.00000
     14      -5.8862      1.00000
     15      -5.8862      1.00000
     16      -5.8593      1.00000
     17      -5.4577      1.00000
     18      -5.4577      1.00000
     19      -4.5178      1.00000
     20      -4.3058      1.00000
     21      -4.1769      1.00000
     22      -4.1769      1.00000
     23      -3.9965      1.00000
     24      -3.9965      1.00000
     25      -3.9452      1.00000
     26      -3.7204      1.00000
     27      -3.7204      1.00000
     28      -3.3388      1.00000
     29      -3.3251      1.00000
     30      -3.3251      1.00000
     31      -3.2116      1.00000
     32      -3.2116      1.00000
     33      -2.9566      1.00000
     34      -2.8695      1.00000
     35      -2.8695      1.00000
     36      -2.7990      1.00000
     37      -2.4701      1.00000
     38      -2.4701      1.00000
     39      -2.3370      1.00000
     40      -1.7156      1.00000
     41      -1.5910      1.00000
     42      -1.5910      1.00000
     43      -1.4349      1.00000
     44      -1.4349      1.00000
     45      -1.1942      1.00000
     46      -1.1942      1.00000
     47      -1.0345      1.00000
     48      -0.7338      1.00000
     49      -0.7338      1.00000
     50      -0.5447      1.00000
     51      -0.4640      1.00000
     52      -0.4640      1.00000
     53      -0.4611      1.00000
     54      -0.2445      1.00000
     55      -0.2445      1.00000
     56      -0.2022      1.00000
     57      -0.0938      0.99739
     58      -0.0938      0.99739
     59      -0.0421      0.90817
     60      -0.0367      0.88047
     61      -0.0367      0.88047
     62       0.0849      0.01187
     63       0.3163      0.00000
     64       0.3163      0.00000
     65       0.3463      0.00000
     66       0.3872      0.00000
     67       0.3872      0.00000
     68       0.8497      0.00000
     69       1.3022      0.00000
     70       1.3022      0.00000
     71       1.6633      0.00000
     72       2.5789      0.00000
     73       2.5789      0.00000
     74       2.7228      0.00000
     75       2.7504      0.00000
     76       2.7504      0.00000
     77       4.2334      0.00000
     78       5.4662      0.00000
     79       5.8482      0.00000
     80       5.9224      0.00000
     81       5.9224      0.00000
     82       6.0275      0.00000
     83       6.2947      0.00000
     84       6.2947      0.00000
     85       6.5888      0.00000
     86       6.7781      0.00000
     87       7.3240      0.00000
     88       7.6781      0.00000
     89       7.6781      0.00000
     90       8.2985      0.00000
     91       8.6691      0.00000
     92       9.4581      0.00000
     93       9.7214      0.00000
     94       9.7214      0.00000
     95      10.6337      0.00000
     96      10.6337      0.00000
     97      10.8473      0.00000
     98      11.1016      0.00000
     99      11.1016      0.00000
    100      11.1137      0.00000
    101      11.2009      0.00000
    102      11.2010      0.00000
    103      11.2580      0.00000
    104      11.6159      0.00000
    105      12.0903      0.00000
    106      12.2344      0.00000
    107      12.2344      0.00000
    108      12.3116      0.00000
    109      12.5914      0.00000
    110      12.5914      0.00000
    111      12.6773      0.00000
    112      12.7590      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5897      1.00000
      2      -7.7739      1.00000
      3      -7.4076      1.00000
      4      -6.9504      1.00000
      5      -6.4227      1.00000
      6      -6.3160      1.00000
      7      -6.0654      1.00000
      8      -5.8821      1.00000
      9      -5.7381      1.00000
     10      -5.6215      1.00000
     11      -5.5879      1.00000
     12      -5.4649      1.00000
     13      -5.3563      1.00000
     14      -5.1188      1.00000
     15      -5.0839      1.00000
     16      -5.0676      1.00000
     17      -4.9576      1.00000
     18      -4.7492      1.00000
     19      -4.7357      1.00000
     20      -4.6634      1.00000
     21      -4.4018      1.00000
     22      -4.3239      1.00000
     23      -4.2798      1.00000
     24      -4.2199      1.00000
     25      -4.1917      1.00000
     26      -4.1800      1.00000
     27      -3.8456      1.00000
     28      -3.7653      1.00000
     29      -3.6396      1.00000
     30      -3.5905      1.00000
     31      -3.4153      1.00000
     32      -3.3191      1.00000
     33      -3.2431      1.00000
     34      -3.1314      1.00000
     35      -3.0993      1.00000
     36      -3.0776      1.00000
     37      -3.0062      1.00000
     38      -2.9030      1.00000
     39      -2.8638      1.00000
     40      -2.7508      1.00000
     41      -2.6123      1.00000
     42      -2.5618      1.00000
     43      -2.4925      1.00000
     44      -2.3279      1.00000
     45      -2.2354      1.00000
     46      -2.1724      1.00000
     47      -2.1075      1.00000
     48      -2.0254      1.00000
     49      -1.9059      1.00000
     50      -1.7923      1.00000
     51      -1.7544      1.00000
     52      -1.6600      1.00000
     53      -1.6373      1.00000
     54      -1.5553      1.00000
     55      -1.2611      1.00000
     56      -1.1106      1.00000
     57      -1.0934      1.00000
     58      -0.9261      1.00000
     59      -0.7526      1.00000
     60      -0.6632      1.00000
     61      -0.5904      1.00000
     62      -0.3466      1.00000
     63      -0.3039      1.00000
     64      -0.1460      0.99999
     65       0.0429      0.14144
     66       0.1731      0.00000
     67       0.3677      0.00000
     68       0.9638      0.00000
     69       1.7427      0.00000
     70       1.9357      0.00000
     71       2.0335      0.00000
     72       2.2434      0.00000
     73       3.1730      0.00000
     74       3.4762      0.00000
     75       4.6092      0.00000
     76       4.7999      0.00000
     77       5.2509      0.00000
     78       5.4667      0.00000
     79       6.7427      0.00000
     80       6.9105      0.00000
     81       7.3840      0.00000
     82       7.4603      0.00000
     83       7.5925      0.00000
     84       7.6478      0.00000
     85       7.8577      0.00000
     86       7.9272      0.00000
     87       7.9990      0.00000
     88       8.3592      0.00000
     89       8.3909      0.00000
     90       8.4919      0.00000
     91       9.5725      0.00000
     92       9.6611      0.00000
     93       9.7253      0.00000
     94       9.7262      0.00000
     95       9.7440      0.00000
     96       9.8518      0.00000
     97      10.1389      0.00000
     98      10.2388      0.00000
     99      10.5877      0.00000
    100      10.7750      0.00000
    101      11.0761      0.00000
    102      11.1306      0.00000
    103      11.5803      0.00000
    104      11.8126      0.00000
    105      11.9605      0.00000
    106      12.1418      0.00000
    107      12.5282      0.00000
    108      12.6221      0.00000
    109      12.7709      0.00000
    110      12.7983      0.00000
    111      12.9356      0.00000
    112      12.9750      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.5897      1.00000
      2      -7.7739      1.00000
      3      -7.4076      1.00000
      4      -6.9504      1.00000
      5      -6.4227      1.00000
      6      -6.3160      1.00000
      7      -6.0654      1.00000
      8      -5.8821      1.00000
      9      -5.7381      1.00000
     10      -5.6215      1.00000
     11      -5.5879      1.00000
     12      -5.4649      1.00000
     13      -5.3563      1.00000
     14      -5.1188      1.00000
     15      -5.0839      1.00000
     16      -5.0676      1.00000
     17      -4.9576      1.00000
     18      -4.7492      1.00000
     19      -4.7357      1.00000
     20      -4.6634      1.00000
     21      -4.4018      1.00000
     22      -4.3239      1.00000
     23      -4.2798      1.00000
     24      -4.2199      1.00000
     25      -4.1917      1.00000
     26      -4.1800      1.00000
     27      -3.8456      1.00000
     28      -3.7653      1.00000
     29      -3.6396      1.00000
     30      -3.5905      1.00000
     31      -3.4153      1.00000
     32      -3.3191      1.00000
     33      -3.2431      1.00000
     34      -3.1314      1.00000
     35      -3.0993      1.00000
     36      -3.0776      1.00000
     37      -3.0062      1.00000
     38      -2.9030      1.00000
     39      -2.8638      1.00000
     40      -2.7508      1.00000
     41      -2.6123      1.00000
     42      -2.5618      1.00000
     43      -2.4925      1.00000
     44      -2.3279      1.00000
     45      -2.2354      1.00000
     46      -2.1724      1.00000
     47      -2.1075      1.00000
     48      -2.0254      1.00000
     49      -1.9059      1.00000
     50      -1.7923      1.00000
     51      -1.7544      1.00000
     52      -1.6600      1.00000
     53      -1.6373      1.00000
     54      -1.5553      1.00000
     55      -1.2611      1.00000
     56      -1.1106      1.00000
     57      -1.0934      1.00000
     58      -0.9261      1.00000
     59      -0.7526      1.00000
     60      -0.6632      1.00000
     61      -0.5904      1.00000
     62      -0.3466      1.00000
     63      -0.3039      1.00000
     64      -0.1460      0.99999
     65       0.0429      0.14144
     66       0.1731      0.00000
     67       0.3677      0.00000
     68       0.9638      0.00000
     69       1.7427      0.00000
     70       1.9357      0.00000
     71       2.0335      0.00000
     72       2.2434      0.00000
     73       3.1730      0.00000
     74       3.4762      0.00000
     75       4.6092      0.00000
     76       4.7999      0.00000
     77       5.2509      0.00000
     78       5.4667      0.00000
     79       6.7427      0.00000
     80       6.9105      0.00000
     81       7.3840      0.00000
     82       7.4603      0.00000
     83       7.5925      0.00000
     84       7.6478      0.00000
     85       7.8577      0.00000
     86       7.9273      0.00000
     87       7.9990      0.00000
     88       8.3592      0.00000
     89       8.3909      0.00000
     90       8.4919      0.00000
     91       9.5725      0.00000
     92       9.6611      0.00000
     93       9.7253      0.00000
     94       9.7262      0.00000
     95       9.7440      0.00000
     96       9.8518      0.00000
     97      10.1389      0.00000
     98      10.2388      0.00000
     99      10.5877      0.00000
    100      10.7749      0.00000
    101      11.0761      0.00000
    102      11.1306      0.00000
    103      11.5803      0.00000
    104      11.8126      0.00000
    105      11.9605      0.00000
    106      12.1418      0.00000
    107      12.5282      0.00000
    108      12.6221      0.00000
    109      12.7709      0.00000
    110      12.7983      0.00000
    111      12.9356      0.00000
    112      12.9750      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.5897      1.00000
      2      -7.7739      1.00000
      3      -7.4076      1.00000
      4      -6.9504      1.00000
      5      -6.4227      1.00000
      6      -6.3160      1.00000
      7      -6.0654      1.00000
      8      -5.8821      1.00000
      9      -5.7381      1.00000
     10      -5.6215      1.00000
     11      -5.5879      1.00000
     12      -5.4649      1.00000
     13      -5.3563      1.00000
     14      -5.1188      1.00000
     15      -5.0839      1.00000
     16      -5.0676      1.00000
     17      -4.9576      1.00000
     18      -4.7492      1.00000
     19      -4.7357      1.00000
     20      -4.6634      1.00000
     21      -4.4018      1.00000
     22      -4.3239      1.00000
     23      -4.2798      1.00000
     24      -4.2199      1.00000
     25      -4.1917      1.00000
     26      -4.1800      1.00000
     27      -3.8456      1.00000
     28      -3.7653      1.00000
     29      -3.6396      1.00000
     30      -3.5905      1.00000
     31      -3.4153      1.00000
     32      -3.3191      1.00000
     33      -3.2431      1.00000
     34      -3.1314      1.00000
     35      -3.0993      1.00000
     36      -3.0776      1.00000
     37      -3.0062      1.00000
     38      -2.9030      1.00000
     39      -2.8638      1.00000
     40      -2.7508      1.00000
     41      -2.6123      1.00000
     42      -2.5618      1.00000
     43      -2.4925      1.00000
     44      -2.3279      1.00000
     45      -2.2354      1.00000
     46      -2.1724      1.00000
     47      -2.1075      1.00000
     48      -2.0254      1.00000
     49      -1.9059      1.00000
     50      -1.7923      1.00000
     51      -1.7544      1.00000
     52      -1.6600      1.00000
     53      -1.6373      1.00000
     54      -1.5553      1.00000
     55      -1.2611      1.00000
     56      -1.1106      1.00000
     57      -1.0934      1.00000
     58      -0.9261      1.00000
     59      -0.7526      1.00000
     60      -0.6632      1.00000
     61      -0.5904      1.00000
     62      -0.3466      1.00000
     63      -0.3039      1.00000
     64      -0.1460      0.99999
     65       0.0429      0.14144
     66       0.1731      0.00000
     67       0.3677      0.00000
     68       0.9638      0.00000
     69       1.7427      0.00000
     70       1.9357      0.00000
     71       2.0335      0.00000
     72       2.2434      0.00000
     73       3.1730      0.00000
     74       3.4762      0.00000
     75       4.6092      0.00000
     76       4.7999      0.00000
     77       5.2509      0.00000
     78       5.4667      0.00000
     79       6.7427      0.00000
     80       6.9105      0.00000
     81       7.3840      0.00000
     82       7.4603      0.00000
     83       7.5925      0.00000
     84       7.6478      0.00000
     85       7.8577      0.00000
     86       7.9272      0.00000
     87       7.9990      0.00000
     88       8.3592      0.00000
     89       8.3909      0.00000
     90       8.4919      0.00000
     91       9.5725      0.00000
     92       9.6611      0.00000
     93       9.7253      0.00000
     94       9.7262      0.00000
     95       9.7440      0.00000
     96       9.8518      0.00000
     97      10.1389      0.00000
     98      10.2388      0.00000
     99      10.5877      0.00000
    100      10.7750      0.00000
    101      11.0761      0.00000
    102      11.1306      0.00000
    103      11.5803      0.00000
    104      11.8126      0.00000
    105      11.9605      0.00000
    106      12.1418      0.00000
    107      12.5282      0.00000
    108      12.6221      0.00000
    109      12.7709      0.00000
    110      12.7983      0.00000
    111      12.9356      0.00000
    112      12.9750      0.00000
 Fermi energy:         0.0049457935

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6290      1.00000
      2      -9.2243      1.00000
      3      -7.7136      1.00000
      4      -7.2160      1.00000
      5      -7.0808      1.00000
      6      -7.0808      1.00000
      7      -6.8005      1.00000
      8      -6.6118      1.00000
      9      -6.6118      1.00000
     10      -6.5737      1.00000
     11      -6.2230      1.00000
     12      -6.2230      1.00000
     13      -6.2092      1.00000
     14      -5.8679      1.00000
     15      -5.8679      1.00000
     16      -5.8273      1.00000
     17      -5.4526      1.00000
     18      -5.4526      1.00000
     19      -4.5193      1.00000
     20      -4.2729      1.00000
     21      -4.1725      1.00000
     22      -4.1725      1.00000
     23      -3.9668      1.00000
     24      -3.9668      1.00000
     25      -3.9115      1.00000
     26      -3.6154      1.00000
     27      -3.6154      1.00000
     28      -3.3264      1.00000
     29      -3.3012      1.00000
     30      -3.3012      1.00000
     31      -3.2097      1.00000
     32      -3.2097      1.00000
     33      -2.9226      1.00000
     34      -2.8353      1.00000
     35      -2.8353      1.00000
     36      -2.7967      1.00000
     37      -2.4654      1.00000
     38      -2.4654      1.00000
     39      -2.3346      1.00000
     40      -1.7171      1.00000
     41      -1.5575      1.00000
     42      -1.5575      1.00000
     43      -1.3987      1.00000
     44      -1.3987      1.00000
     45      -1.1861      1.00000
     46      -1.1861      1.00000
     47      -1.0127      1.00000
     48      -0.7230      1.00000
     49      -0.7230      1.00000
     50      -0.5371      1.00000
     51      -0.4406      1.00000
     52      -0.4406      1.00000
     53      -0.4370      1.00000
     54      -0.2162      1.00000
     55      -0.2162      1.00000
     56      -0.1793      1.00000
     57      -0.0769      0.98973
     58      -0.0769      0.98973
     59      -0.0411      0.90348
     60       0.1146      0.00096
     61       0.1146      0.00096
     62       0.1491      0.00002
     63       0.3232      0.00000
     64       0.3232      0.00000
     65       0.3702      0.00000
     66       0.4121      0.00000
     67       0.4121      0.00000
     68       0.8496      0.00000
     69       1.3016      0.00000
     70       1.3016      0.00000
     71       1.6821      0.00000
     72       2.5902      0.00000
     73       2.5902      0.00000
     74       2.7469      0.00000
     75       2.7893      0.00000
     76       2.7893      0.00000
     77       4.2472      0.00000
     78       5.4589      0.00000
     79       5.8483      0.00000
     80       5.9418      0.00000
     81       5.9418      0.00000
     82       6.0371      0.00000
     83       6.3102      0.00000
     84       6.3102      0.00000
     85       6.5704      0.00000
     86       6.8174      0.00000
     87       7.3267      0.00000
     88       7.6926      0.00000
     89       7.6926      0.00000
     90       8.2845      0.00000
     91       8.6688      0.00000
     92       9.4636      0.00000
     93       9.7257      0.00000
     94       9.7257      0.00000
     95      10.6439      0.00000
     96      10.6439      0.00000
     97      10.8514      0.00000
     98      11.1031      0.00000
     99      11.1031      0.00000
    100      11.1139      0.00000
    101      11.1967      0.00000
    102      11.1967      0.00000
    103      11.2572      0.00000
    104      11.6048      0.00000
    105      12.0880      0.00000
    106      12.2214      0.00000
    107      12.2215      0.00000
    108      12.3041      0.00000
    109      12.5793      0.00000
    110      12.5793      0.00000
    111      12.6587      0.00000
    112      12.7678      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5985      1.00000
      2      -7.7707      1.00000
      3      -7.3945      1.00000
      4      -6.9396      1.00000
      5      -6.4291      1.00000
      6      -6.3150      1.00000
      7      -6.0558      1.00000
      8      -5.8572      1.00000
      9      -5.7028      1.00000
     10      -5.6057      1.00000
     11      -5.5628      1.00000
     12      -5.4483      1.00000
     13      -5.3319      1.00000
     14      -5.0558      1.00000
     15      -5.0471      1.00000
     16      -4.9922      1.00000
     17      -4.9377      1.00000
     18      -4.7344      1.00000
     19      -4.7185      1.00000
     20      -4.6497      1.00000
     21      -4.3811      1.00000
     22      -4.2686      1.00000
     23      -4.2307      1.00000
     24      -4.1922      1.00000
     25      -4.1683      1.00000
     26      -4.1466      1.00000
     27      -3.8179      1.00000
     28      -3.7435      1.00000
     29      -3.6418      1.00000
     30      -3.5758      1.00000
     31      -3.3941      1.00000
     32      -3.3085      1.00000
     33      -3.2338      1.00000
     34      -3.1273      1.00000
     35      -3.0783      1.00000
     36      -3.0588      1.00000
     37      -2.9956      1.00000
     38      -2.8835      1.00000
     39      -2.8471      1.00000
     40      -2.7364      1.00000
     41      -2.5684      1.00000
     42      -2.5207      1.00000
     43      -2.4779      1.00000
     44      -2.2741      1.00000
     45      -2.1412      1.00000
     46      -2.1358      1.00000
     47      -2.0814      1.00000
     48      -2.0011      1.00000
     49      -1.8803      1.00000
     50      -1.7779      1.00000
     51      -1.7339      1.00000
     52      -1.6496      1.00000
     53      -1.6100      1.00000
     54      -1.5395      1.00000
     55      -1.2262      1.00000
     56      -1.0787      1.00000
     57      -1.0595      1.00000
     58      -0.9014      1.00000
     59      -0.7261      1.00000
     60      -0.6391      1.00000
     61      -0.5639      1.00000
     62      -0.3191      1.00000
     63      -0.2828      1.00000
     64      -0.1138      0.99961
     65       0.0951      0.00541
     66       0.2375      0.00000
     67       0.3668      0.00000
     68       0.9652      0.00000
     69       1.7639      0.00000
     70       1.9444      0.00000
     71       2.0799      0.00000
     72       2.2853      0.00000
     73       3.1782      0.00000
     74       3.4861      0.00000
     75       4.6174      0.00000
     76       4.8116      0.00000
     77       5.2656      0.00000
     78       5.4757      0.00000
     79       6.7427      0.00000
     80       6.9071      0.00000
     81       7.4077      0.00000
     82       7.4833      0.00000
     83       7.5879      0.00000
     84       7.6467      0.00000
     85       7.8705      0.00000
     86       7.9098      0.00000
     87       7.9775      0.00000
     88       8.3693      0.00000
     89       8.3938      0.00000
     90       8.4977      0.00000
     91       9.5820      0.00000
     92       9.6620      0.00000
     93       9.7170      0.00000
     94       9.7272      0.00000
     95       9.7332      0.00000
     96       9.8465      0.00000
     97      10.1313      0.00000
     98      10.2411      0.00000
     99      10.5863      0.00000
    100      10.7766      0.00000
    101      11.0544      0.00000
    102      11.1115      0.00000
    103      11.5770      0.00000
    104      11.8144      0.00000
    105      11.9683      0.00000
    106      12.1512      0.00000
    107      12.5282      0.00000
    108      12.6226      0.00000
    109      12.7709      0.00000
    110      12.7950      0.00000
    111      12.9327      0.00000
    112      12.9864      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.5985      1.00000
      2      -7.7707      1.00000
      3      -7.3945      1.00000
      4      -6.9396      1.00000
      5      -6.4291      1.00000
      6      -6.3150      1.00000
      7      -6.0558      1.00000
      8      -5.8572      1.00000
      9      -5.7028      1.00000
     10      -5.6057      1.00000
     11      -5.5628      1.00000
     12      -5.4483      1.00000
     13      -5.3319      1.00000
     14      -5.0558      1.00000
     15      -5.0471      1.00000
     16      -4.9922      1.00000
     17      -4.9377      1.00000
     18      -4.7344      1.00000
     19      -4.7185      1.00000
     20      -4.6497      1.00000
     21      -4.3811      1.00000
     22      -4.2686      1.00000
     23      -4.2307      1.00000
     24      -4.1922      1.00000
     25      -4.1683      1.00000
     26      -4.1466      1.00000
     27      -3.8179      1.00000
     28      -3.7435      1.00000
     29      -3.6418      1.00000
     30      -3.5758      1.00000
     31      -3.3941      1.00000
     32      -3.3085      1.00000
     33      -3.2338      1.00000
     34      -3.1273      1.00000
     35      -3.0783      1.00000
     36      -3.0588      1.00000
     37      -2.9956      1.00000
     38      -2.8835      1.00000
     39      -2.8471      1.00000
     40      -2.7364      1.00000
     41      -2.5684      1.00000
     42      -2.5207      1.00000
     43      -2.4779      1.00000
     44      -2.2741      1.00000
     45      -2.1412      1.00000
     46      -2.1358      1.00000
     47      -2.0814      1.00000
     48      -2.0011      1.00000
     49      -1.8803      1.00000
     50      -1.7779      1.00000
     51      -1.7339      1.00000
     52      -1.6496      1.00000
     53      -1.6100      1.00000
     54      -1.5395      1.00000
     55      -1.2262      1.00000
     56      -1.0787      1.00000
     57      -1.0595      1.00000
     58      -0.9014      1.00000
     59      -0.7261      1.00000
     60      -0.6391      1.00000
     61      -0.5639      1.00000
     62      -0.3191      1.00000
     63      -0.2828      1.00000
     64      -0.1138      0.99961
     65       0.0951      0.00541
     66       0.2375      0.00000
     67       0.3668      0.00000
     68       0.9652      0.00000
     69       1.7639      0.00000
     70       1.9444      0.00000
     71       2.0799      0.00000
     72       2.2853      0.00000
     73       3.1782      0.00000
     74       3.4861      0.00000
     75       4.6174      0.00000
     76       4.8116      0.00000
     77       5.2656      0.00000
     78       5.4757      0.00000
     79       6.7427      0.00000
     80       6.9071      0.00000
     81       7.4077      0.00000
     82       7.4833      0.00000
     83       7.5879      0.00000
     84       7.6467      0.00000
     85       7.8705      0.00000
     86       7.9098      0.00000
     87       7.9775      0.00000
     88       8.3693      0.00000
     89       8.3938      0.00000
     90       8.4977      0.00000
     91       9.5820      0.00000
     92       9.6620      0.00000
     93       9.7170      0.00000
     94       9.7272      0.00000
     95       9.7332      0.00000
     96       9.8464      0.00000
     97      10.1313      0.00000
     98      10.2411      0.00000
     99      10.5863      0.00000
    100      10.7765      0.00000
    101      11.0544      0.00000
    102      11.1115      0.00000
    103      11.5770      0.00000
    104      11.8144      0.00000
    105      11.9683      0.00000
    106      12.1512      0.00000
    107      12.5282      0.00000
    108      12.6226      0.00000
    109      12.7709      0.00000
    110      12.7950      0.00000
    111      12.9327      0.00000
    112      12.9864      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.5985      1.00000
      2      -7.7707      1.00000
      3      -7.3945      1.00000
      4      -6.9396      1.00000
      5      -6.4291      1.00000
      6      -6.3150      1.00000
      7      -6.0558      1.00000
      8      -5.8572      1.00000
      9      -5.7028      1.00000
     10      -5.6057      1.00000
     11      -5.5628      1.00000
     12      -5.4483      1.00000
     13      -5.3319      1.00000
     14      -5.0558      1.00000
     15      -5.0471      1.00000
     16      -4.9922      1.00000
     17      -4.9377      1.00000
     18      -4.7344      1.00000
     19      -4.7185      1.00000
     20      -4.6497      1.00000
     21      -4.3811      1.00000
     22      -4.2686      1.00000
     23      -4.2307      1.00000
     24      -4.1922      1.00000
     25      -4.1683      1.00000
     26      -4.1466      1.00000
     27      -3.8179      1.00000
     28      -3.7435      1.00000
     29      -3.6418      1.00000
     30      -3.5758      1.00000
     31      -3.3941      1.00000
     32      -3.3085      1.00000
     33      -3.2338      1.00000
     34      -3.1273      1.00000
     35      -3.0783      1.00000
     36      -3.0588      1.00000
     37      -2.9956      1.00000
     38      -2.8835      1.00000
     39      -2.8471      1.00000
     40      -2.7364      1.00000
     41      -2.5684      1.00000
     42      -2.5207      1.00000
     43      -2.4779      1.00000
     44      -2.2741      1.00000
     45      -2.1412      1.00000
     46      -2.1358      1.00000
     47      -2.0814      1.00000
     48      -2.0011      1.00000
     49      -1.8803      1.00000
     50      -1.7779      1.00000
     51      -1.7339      1.00000
     52      -1.6496      1.00000
     53      -1.6100      1.00000
     54      -1.5395      1.00000
     55      -1.2262      1.00000
     56      -1.0787      1.00000
     57      -1.0595      1.00000
     58      -0.9014      1.00000
     59      -0.7261      1.00000
     60      -0.6391      1.00000
     61      -0.5639      1.00000
     62      -0.3191      1.00000
     63      -0.2828      1.00000
     64      -0.1138      0.99961
     65       0.0951      0.00541
     66       0.2375      0.00000
     67       0.3668      0.00000
     68       0.9652      0.00000
     69       1.7639      0.00000
     70       1.9444      0.00000
     71       2.0799      0.00000
     72       2.2853      0.00000
     73       3.1782      0.00000
     74       3.4861      0.00000
     75       4.6174      0.00000
     76       4.8116      0.00000
     77       5.2656      0.00000
     78       5.4757      0.00000
     79       6.7427      0.00000
     80       6.9071      0.00000
     81       7.4077      0.00000
     82       7.4833      0.00000
     83       7.5879      0.00000
     84       7.6467      0.00000
     85       7.8705      0.00000
     86       7.9098      0.00000
     87       7.9775      0.00000
     88       8.3693      0.00000
     89       8.3938      0.00000
     90       8.4977      0.00000
     91       9.5820      0.00000
     92       9.6620      0.00000
     93       9.7170      0.00000
     94       9.7272      0.00000
     95       9.7332      0.00000
     96       9.8465      0.00000
     97      10.1313      0.00000
     98      10.2411      0.00000
     99      10.5863      0.00000
    100      10.7766      0.00000
    101      11.0544      0.00000
    102      11.1115      0.00000
    103      11.5770      0.00000
    104      11.8144      0.00000
    105      11.9683      0.00000
    106      12.1512      0.00000
    107      12.5282      0.00000
    108      12.6226      0.00000
    109      12.7709      0.00000
    110      12.7950      0.00000
    111      12.9327      0.00000
    112      12.9864      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
 -6.699  -0.000  -0.000  -0.010  -0.000  -6.795  -0.000  -0.000
 -0.000  -6.526  -0.000  -0.000  -0.010  -0.000  -6.628  -0.000
 -0.000  -0.000  -6.508  -0.000  -0.000  -0.000  -0.000  -6.610
 -0.010  -0.000  -0.000  -6.526  -0.000  -0.010  -0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.699  -0.000  -0.010  -0.000
 -6.795  -0.000  -0.000  -0.010  -0.000  -6.876  -0.000  -0.000
 -0.000  -6.628  -0.000  -0.000  -0.010  -0.000  -6.713  -0.000
 -0.000  -0.000  -6.610  -0.000  -0.000  -0.000  -0.000  -6.696
 -0.010  -0.000  -0.000  -6.628  -0.000  -0.009  -0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.795  -0.000  -0.009  -0.000
 -0.000   0.000  -0.058   0.000  -0.000  -0.000   0.000  -0.057
 -0.000   0.000  -0.086   0.000  -0.000  -0.000   0.000  -0.085
  0.000   0.003  -0.000  -0.000   0.001   0.000   0.003  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.001  -0.000  -0.000   0.003   0.000   0.001  -0.000  -0.000
  0.000   0.007  -0.000  -0.000   0.001   0.000   0.007  -0.000
 -0.000   0.000   0.002  -0.000  -0.000  -0.000   0.000   0.002
  0.001  -0.000  -0.000   0.007   0.000   0.001  -0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
 -6.694  -0.000  -0.000  -0.011  -0.000  -6.791  -0.000  -0.000
 -0.000  -6.523  -0.000  -0.000  -0.011  -0.000  -6.625  -0.000
 -0.000  -0.000  -6.505  -0.000  -0.000  -0.000  -0.000  -6.608
 -0.011  -0.000  -0.000  -6.523  -0.000  -0.011  -0.000  -0.000
 -0.000  -0.011  -0.000  -0.000  -6.694  -0.000  -0.011  -0.000
 -6.791  -0.000  -0.000  -0.011  -0.000  -6.872  -0.000  -0.000
 -0.000  -6.625  -0.000  -0.000  -0.011  -0.000  -6.710  -0.000
 -0.000  -0.000  -6.608  -0.000  -0.000  -0.000  -0.000  -6.694
 -0.011  -0.000  -0.000  -6.625  -0.000  -0.011  -0.000  -0.000
 -0.000  -0.011  -0.000  -0.000  -6.791  -0.000  -0.011  -0.000
 -0.000   0.000  -0.057   0.000  -0.000  -0.000   0.000  -0.056
 -0.000   0.000  -0.085   0.000  -0.000  -0.000   0.000  -0.083
  0.000   0.003  -0.000  -0.000   0.001   0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001  -0.000  -0.000   0.003   0.000   0.001  -0.000  -0.000
  0.000   0.007  -0.000  -0.000   0.001   0.000   0.007  -0.000
 -0.000   0.000   0.002   0.000  -0.000  -0.000   0.000   0.002
  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
  2.534  -0.000   0.000  -0.255   0.000  -1.693   0.000  -0.000   0.053  -0.000   0.000  -0.000   0.000  -0.000  -0.064  -0.000
 -0.000   4.585  -0.000  -0.000  -0.255   0.000  -2.655   0.000   0.000   0.068  -0.000   0.000  -0.285   0.000  -0.000   0.021
  0.000  -0.000   4.424  -0.000   0.000  -0.000   0.000  -2.879   0.000  -0.000   1.027  -0.175   0.000  -0.353  -0.000  -0.000
 -0.255  -0.000  -0.000   4.585  -0.000   0.068   0.000   0.000  -2.655   0.000  -0.000   0.000  -0.000   0.000  -0.285  -0.000
  0.000  -0.255   0.000  -0.000   2.534  -0.000   0.053  -0.000   0.000  -1.693   0.000  -0.000  -0.064  -0.000   0.000   0.003
 -1.693   0.000  -0.000   0.068  -0.000   2.445  -0.000   0.000   0.077  -0.000   0.000   0.000  -0.000   0.000   0.059   0.000
  0.000  -2.655   0.000   0.000   0.053  -0.000   2.607  -0.000  -0.000   0.077   0.000  -0.000   0.271  -0.000   0.000  -0.019
 -0.000   0.000  -2.879   0.000  -0.000   0.000  -0.000   3.114  -0.000   0.000  -0.824   0.085  -0.000   0.400   0.000  -0.000
  0.053   0.000   0.000  -2.655   0.000   0.077  -0.000  -0.000   2.607  -0.000   0.000  -0.000   0.000  -0.000   0.271   0.000
 -0.000   0.068  -0.000   0.000  -1.693  -0.000   0.077   0.000  -0.000   2.445  -0.000   0.000   0.059   0.000  -0.000  -0.003
  0.000  -0.000   1.027  -0.000   0.000   0.000   0.000  -0.824   0.000  -0.000   2.402  -0.497  -0.000   0.194   0.000   0.000
 -0.000   0.000  -0.175   0.000  -0.000   0.000  -0.000   0.085  -0.000   0.000  -0.497   0.125   0.000  -0.075  -0.000  -0.000
  0.000  -0.285   0.000  -0.000  -0.064  -0.000   0.271  -0.000   0.000   0.059  -0.000   0.000   0.256  -0.000  -0.000  -0.014
 -0.000   0.000  -0.353   0.000  -0.000   0.000  -0.000   0.400  -0.000   0.000   0.194  -0.075  -0.000   0.160   0.000   0.000
 -0.064  -0.000  -0.000  -0.285   0.000   0.059   0.000   0.000   0.271  -0.000   0.000  -0.000  -0.000   0.000   0.256   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   0.015   0.000  -0.000  -0.000  -0.000  -0.022  -0.000   0.000  -0.016   0.006   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
  0.049  -0.000   0.000  -0.029   0.000  -0.031   0.000  -0.000   0.018  -0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000
 -0.000   0.018  -0.000  -0.000  -0.029   0.000  -0.010   0.000   0.000   0.020   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.007   0.000   0.000  -0.000   0.000   0.008  -0.000  -0.000   0.001  -0.000   0.000   0.002  -0.000  -0.000
 -0.029  -0.000   0.000   0.018  -0.000   0.020   0.000  -0.000  -0.010   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.029   0.000  -0.000   0.049  -0.000   0.018  -0.000   0.000  -0.031  -0.000  -0.000   0.001  -0.000  -0.000  -0.000
 -0.031   0.000  -0.000   0.020  -0.000   0.018  -0.000   0.000  -0.012   0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000
  0.000  -0.010   0.000   0.000   0.018  -0.000   0.004  -0.000  -0.000  -0.012   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.008  -0.000  -0.000   0.000  -0.000  -0.009   0.000  -0.000  -0.001  -0.000   0.000  -0.002   0.000   0.000
  0.018   0.000  -0.000  -0.010   0.000  -0.012  -0.000   0.000   0.004  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.020  -0.000   0.000  -0.031   0.000  -0.012  -0.000  -0.000   0.018   0.000   0.000  -0.001   0.000   0.000   0.000
  0.000   0.000   0.001   0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.003   0.001  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000  -0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.002  -0.000  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000   0.000
  0.001  -0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   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)        -0.020         0.024
    CHARGE:  cpu time      0.3826: real time      0.3826
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      2.7151: real time      2.7161
    STRESS:  cpu time      4.3662: real time      4.3668
    FORCOR:  cpu time      0.0626: real time      0.0627
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1280: real time      0.1280
    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   268.42598   268.42598   268.42598
  Ewald   36946.09844 36946.09856-43811.85855    -0.00001    -0.00008     0.00004
  Hartree 38871.24505 38871.24509-38228.47853    -0.00001    -0.00002     0.00002
  E(xc)    -560.21000  -560.21000  -566.13495     0.00000    -0.00000     0.00000
  Local  -78034.32576-78034.32585 79704.12649    -0.00003     0.00009    -0.00005
  n-local    30.16121    30.16121    32.89909     0.00000    -0.00000    -0.00000
  augment   623.95586   623.95581   663.64480     0.00004     0.00000    -0.00000
  Kinetic  1841.23317  1841.23316  1946.81949    -0.00000     0.00001    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.41605   -13.41604     9.44381    -0.00001    -0.00000     0.00000
  in kB     -39.34495   -39.34492    27.69567    -0.00002    -0.00001     0.00001
  external pressure =      -17.00 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
 -----------------------------------------------------------------------------------------------
   -.875E-07 0.610E-06 0.188E+04   0.188E-06 0.632E-07 -.188E+04   -.697E-07 0.141E-07 -.132E+01   -.791E-07 -.702E-06 0.386E-03
   0.825E-07 -.133E+00 0.188E+04   -.168E-06 0.144E+00 -.188E+04   0.734E-07 -.119E-01 -.119E+01   0.649E-07 0.234E-04 0.357E-03
   -.115E+00 0.664E-01 0.188E+04   0.125E+00 -.720E-01 -.188E+04   -.103E-01 0.594E-02 -.119E+01   0.208E-04 -.113E-04 0.357E-03
   0.115E+00 0.664E-01 0.188E+04   -.125E+00 -.720E-01 -.188E+04   0.103E-01 0.594E-02 -.119E+01   -.208E-04 -.114E-04 0.357E-03
   -.101E+01 0.583E+00 0.115E+03   0.106E+01 -.610E+00 -.115E+03   -.787E-01 0.454E-01 0.115E+01   -.830E-05 0.501E-05 0.665E-03
   0.101E+01 0.583E+00 0.115E+03   -.106E+01 -.610E+00 -.115E+03   0.787E-01 0.454E-01 0.115E+01   0.832E-05 0.506E-05 0.665E-03
   -.732E-05 0.103E-04 0.126E+03   0.737E-05 -.102E-04 -.125E+03   -.595E-07 -.896E-07 0.311E+00   0.796E-08 -.286E-06 0.606E-03
   0.395E-05 -.117E+01 0.115E+03   -.392E-05 0.122E+01 -.115E+03   -.107E-06 -.909E-01 0.115E+01   -.393E-07 -.979E-05 0.665E-03
   0.611E+02 0.353E+02 -.161E+04   -.632E+02 -.365E+02 0.161E+04   0.210E+01 0.121E+01 0.421E+00   0.492E-04 0.278E-04 0.539E-03
   -.611E+02 0.353E+02 -.161E+04   0.632E+02 -.365E+02 0.161E+04   -.210E+01 0.121E+01 0.421E+00   -.492E-04 0.277E-04 0.539E-03
   -.406E-04 -.706E+02 -.161E+04   0.399E-04 0.730E+02 0.161E+04   0.117E-05 -.242E+01 0.421E+00   -.110E-06 -.562E-04 0.540E-03
   0.287E-04 -.218E-04 -.166E+04   -.286E-04 0.214E-04 0.166E+04   -.419E-06 -.877E-06 0.921E+00   -.101E-07 0.650E-06 0.338E-03
   -.288E-04 0.621E-04 -.145E+04   0.344E-04 -.751E-04 0.148E+04   -.443E-05 0.943E-05 -.319E+02   0.244E-06 0.309E-06 0.154E-03
 -----------------------------------------------------------------------------------------------
   0.520E-05 -.168E-04 0.309E+02   0.151E-13 0.217E-13 -.455E-12   -.633E-05 0.160E-04 -.309E+02   0.134E-06 0.231E-06 0.617E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000000      0.000000     -1.044598
      4.15779      0.80017      8.00000         0.000000     -0.000698     -1.091598
      2.77186      3.20067      8.00000        -0.000604      0.000349     -1.091597
      5.54372      3.20067      8.00000         0.000604      0.000349     -1.091597
      5.54372      1.60033     10.26321        -0.031479      0.018174      0.869444
      2.77186      1.60033     10.26321         0.031478      0.018174      0.869444
      6.92965      4.00083     10.26321         0.000000     -0.000000      1.745524
      4.15779      4.00083     10.26321        -0.000000     -0.036348      0.869444
      8.25544      4.76628     12.67363        -0.005137     -0.002968      0.018708
      5.60385      4.76628     12.67363         0.005135     -0.002966      0.018710
      6.92965      2.46994     12.67363         0.000000      0.005938      0.018707
      4.15779      2.40050     12.63526        -0.000000     -0.000001     -0.036326
      1.38593      0.80017     13.84535         0.000002     -0.000003     -0.054264
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000210


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06696386 eV

  energy  without entropy=      -76.05311893  energy(sigma->0) =      -76.06004140
 d Force = 0.7710938E-05[-0.412E-03, 0.427E-03]  d Energy = 0.3260028E-04-0.249E-04
 d Force = 0.2115069E+02[ 0.212E+02, 0.211E+02]  d Ewald  = 0.2115073E+02-0.351E-04
 


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


    POTLOK:  cpu time      2.9654: real time      2.9663


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




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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.3253: real time      0.3254
    FEWALD:  cpu time      0.0100: real time      0.0100
    ORTHCH:  cpu time      0.3238: real time      0.3243
     LOOP+:  cpu time    112.8558: real time    112.8915


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      0.1044: real time      0.1045
    SETDIJ:  cpu time      2.9089: real time      2.9100
     EDDAV:  cpu time      2.2382: real time      2.2390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3405: real time      0.3406
    MIXING:  cpu time      0.0936: real time      0.0936
    --------------------------------------------
      LOOP:  cpu time      5.6864: real time      5.6884

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1656170E-03  (-0.1684049E-01)
 number of electron     126.0000011 magnetization       0.5499725
 augmentation part       37.8257638 magnetization       0.3001085

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006451 electrons x Angstroem
 Tr[quadrupol]      -640.878379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.057581 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12934E-01    rms(broyden)= 0.12929E-01
  rms(prec ) = 0.13102E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48355240
  Ewald energy   TEWEN  =     30090.73377422
  -Hartree energ DENC   =    -39524.20044365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.57540462
  PAW double counting   =     11171.78228986   -10867.04169762
  entropy T*S    EENTRO =        -0.01374058
  eigenvalues    EBANDS =      -462.11693880
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06679759 eV

  energy without entropy =      -76.05305701  energy(sigma->0) =      -76.05992730


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




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


    POTLOK:  cpu time      0.0898: real time      0.0899
    SETDIJ:  cpu time      2.9136: real time      2.9146
     EDDAV:  cpu time      2.3447: real time      2.3454
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3081: real time      0.3082
    MIXING:  cpu time      0.0943: real time      0.0943
    --------------------------------------------
      LOOP:  cpu time      5.7512: real time      5.7531

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.2896592E-03  (-0.3218709E-03)
 number of electron     126.0000011 magnetization       0.5496136
 augmentation part       37.8262818 magnetization       0.3008444

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006325 electrons x Angstroem
 Tr[quadrupol]      -640.877777

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.056458 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69364E-02    rms(broyden)= 0.69347E-02
  rms(prec ) = 0.72135E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9818
  0.9818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48242952
  Ewald energy   TEWEN  =     30090.73377422
  -Hartree energ DENC   =    -39524.26608253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58091227
  PAW double counting   =     11173.34399592   -10868.60976101
  entropy T*S    EENTRO =        -0.01373113
  eigenvalues    EBANDS =      -462.04962647
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06708725 eV

  energy without entropy =      -76.05335612  energy(sigma->0) =      -76.06022168


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




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


    POTLOK:  cpu time      0.1016: real time      0.1018
    SETDIJ:  cpu time      2.9121: real time      2.9130
     EDDAV:  cpu time      2.3899: real time      2.3913
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.3080: real time      0.3080
    MIXING:  cpu time      0.0954: real time      0.0954
    --------------------------------------------
      LOOP:  cpu time      5.8079: real time      5.8102

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1090957E-06  (-0.2149434E-04)
 number of electron     126.0000011 magnetization       0.5497395
 augmentation part       37.8253000 magnetization       0.2982376

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007279 electrons x Angstroem
 Tr[quadrupol]      -640.879893

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064973 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67117E-02    rms(broyden)= 0.67115E-02
  rms(prec ) = 0.72926E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8149
  1.2541  0.3758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49094228
  Ewald energy   TEWEN  =     30090.73377422
  -Hartree energ DENC   =    -39524.31267863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.57894277
  PAW double counting   =     11174.19717155   -10869.46525126
  entropy T*S    EENTRO =        -0.01380594
  eigenvalues    EBANDS =      -462.00718431
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06708736 eV

  energy without entropy =      -76.05328141  energy(sigma->0) =      -76.06018439


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.9155: real time      2.9163
     EDDAV:  cpu time      2.3658: real time      2.3665
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3074: real time      0.3075
    MIXING:  cpu time      0.0960: real time      0.0960
    --------------------------------------------
      LOOP:  cpu time      5.7857: real time      5.7875

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1115740E-04  (-0.2767660E-04)
 number of electron     126.0000011 magnetization       0.5494962
 augmentation part       37.8251655 magnetization       0.3017390

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006914 electrons x Angstroem
 Tr[quadrupol]      -640.882232

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.061710 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71225E-02    rms(broyden)= 0.71225E-02
  rms(prec ) = 0.76206E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8940
  1.7854  0.6476  0.2490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48768037
  Ewald energy   TEWEN  =     30090.73377422
  -Hartree energ DENC   =    -39524.38771296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.57952736
  PAW double counting   =     11174.51563300   -10869.78586755
  entropy T*S    EENTRO =        -0.01366861
  eigenvalues    EBANDS =      -461.92744397
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06707620 eV

  energy without entropy =      -76.05340759  energy(sigma->0) =      -76.06024189


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1000: real time      0.1001
    SETDIJ:  cpu time      2.9159: real time      2.9169
     EDDAV:  cpu time      2.3033: real time      2.3041
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3070: real time      0.3071
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      5.7243: real time      5.7262

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.1549385E-04  (-0.2048288E-04)
 number of electron     126.0000011 magnetization       0.5495378
 augmentation part       37.8250464 magnetization       0.2973900

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005977 electrons x Angstroem
 Tr[quadrupol]      -640.880620

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.053354 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68323E-02    rms(broyden)= 0.68322E-02
  rms(prec ) = 0.89197E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7466
  1.7675  0.7310  0.3329  0.1551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.47932603
  Ewald energy   TEWEN  =     30090.73377422
  -Hartree energ DENC   =    -39524.36799292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58049735
  PAW double counting   =     11174.80300417   -10870.07599800
  entropy T*S    EENTRO =        -0.01401821
  eigenvalues    EBANDS =      -461.93668627
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06709170 eV

  energy without entropy =      -76.05307348  energy(sigma->0) =      -76.06008259


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1004: real time      0.1006
    SETDIJ:  cpu time      2.9013: real time      2.9022
     EDDAV:  cpu time      2.2536: real time      2.2542
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3360: real time      0.3362
    MIXING:  cpu time      0.0994: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time      5.6915: real time      5.6934

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2405863E-04  (-0.1557489E-04)
 number of electron     126.0000011 magnetization       0.5493961
 augmentation part       37.8255507 magnetization       0.3010349

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007298 electrons x Angstroem
 Tr[quadrupol]      -640.880812

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.065142 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41269E-02    rms(broyden)= 0.41268E-02
  rms(prec ) = 0.49249E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8249
  2.2948  0.9040  0.5085  0.3021  0.1152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49111142
  Ewald energy   TEWEN  =     30090.73377422
  -Hartree energ DENC   =    -39524.35498439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58046936
  PAW double counting   =     11174.85398005   -10870.12774183
  entropy T*S    EENTRO =        -0.01359347
  eigenvalues    EBANDS =      -461.96108495
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06706764 eV

  energy without entropy =      -76.05347417  energy(sigma->0) =      -76.06027090


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.9267: real time      2.9276
     EDDAV:  cpu time      2.2277: real time      2.2284
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3162: real time      0.3162
    MIXING:  cpu time      0.0994: real time      0.0994
    --------------------------------------------
      LOOP:  cpu time      5.6826: real time      5.6842

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.9534342E-05  (-0.2592730E-05)
 number of electron     126.0000011 magnetization       0.5493698
 augmentation part       37.8253399 magnetization       0.2995234

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006874 electrons x Angstroem
 Tr[quadrupol]      -640.881538

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.061359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.76782E-03    rms(broyden)= 0.76780E-03
  rms(prec ) = 0.86771E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.3520  0.9501  0.5128  0.4308  0.2975  0.1145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48732959
  Ewald energy   TEWEN  =     30090.73377422
  -Hartree energ DENC   =    -39524.37718658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58013470
  PAW double counting   =     11175.06425719   -10870.33972301
  entropy T*S    EENTRO =        -0.01381096
  eigenvalues    EBANDS =      -461.93283521
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06705810 eV

  energy without entropy =      -76.05324715  energy(sigma->0) =      -76.06015262


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1037: real time      0.1038
    SETDIJ:  cpu time      2.9144: real time      2.9154
     EDDAV:  cpu time      1.9500: real time      1.9506
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9689: real time      4.9706

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) : 0.6327900E-07  (-0.2073461E-06)
 number of electron     126.0000011 magnetization       0.5493698
 augmentation part       37.8253399 magnetization       0.2995234

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006966 electrons x Angstroem
 Tr[quadrupol]      -640.881532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.062177 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48814702
  Ewald energy   TEWEN  =     30090.73377422
  -Hartree energ DENC   =    -39524.37463559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58006050
  PAW double counting   =     11175.06827440   -10870.34383426
  entropy T*S    EENTRO =        -0.01374362
  eigenvalues    EBANDS =      -461.93610266
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06705804 eV

  energy without entropy =      -76.05331442  energy(sigma->0) =      -76.06018623


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7753       2 -73.8106       3 -73.8106       4 -73.8106       5 -74.1271
       6 -74.1271       7 -74.3549       8 -74.1271       9 -74.3401      10 -74.3401
      11 -74.3401      12 -73.5200      13 -77.0382
 
 
 
 E-fermi :   0.0058     XC(G=0):  -5.4732     alpha+bet : -5.6401

 val. band max:       -0.0356846045   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0439921589   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0796767634
 Fermi energy:         0.0057761026

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6379      1.00000
      2      -9.2361      1.00000
      3      -7.7102      1.00000
      4      -7.2376      1.00000
      5      -7.0867      1.00000
      6      -7.0867      1.00000
      7      -6.8081      1.00000
      8      -6.6754      1.00000
      9      -6.6754      1.00000
     10      -6.6610      1.00000
     11      -6.2354      1.00000
     12      -6.2354      1.00000
     13      -6.2205      1.00000
     14      -5.8859      1.00000
     15      -5.8859      1.00000
     16      -5.8590      1.00000
     17      -5.4621      1.00000
     18      -5.4621      1.00000
     19      -4.5157      1.00000
     20      -4.3086      1.00000
     21      -4.1774      1.00000
     22      -4.1774      1.00000
     23      -3.9956      1.00000
     24      -3.9956      1.00000
     25      -3.9440      1.00000
     26      -3.7197      1.00000
     27      -3.7197      1.00000
     28      -3.3386      1.00000
     29      -3.3237      1.00000
     30      -3.3237      1.00000
     31      -3.2103      1.00000
     32      -3.2103      1.00000
     33      -2.9567      1.00000
     34      -2.8679      1.00000
     35      -2.8679      1.00000
     36      -2.7976      1.00000
     37      -2.4713      1.00000
     38      -2.4713      1.00000
     39      -2.3345      1.00000
     40      -1.7150      1.00000
     41      -1.5906      1.00000
     42      -1.5906      1.00000
     43      -1.4335      1.00000
     44      -1.4335      1.00000
     45      -1.1923      1.00000
     46      -1.1923      1.00000
     47      -1.0331      1.00000
     48      -0.7316      1.00000
     49      -0.7316      1.00000
     50      -0.5432      1.00000
     51      -0.4638      1.00000
     52      -0.4638      1.00000
     53      -0.4603      1.00000
     54      -0.2435      1.00000
     55      -0.2435      1.00000
     56      -0.2004      1.00000
     57      -0.0931      0.99742
     58      -0.0931      0.99742
     59      -0.0421      0.91211
     60      -0.0357      0.87954
     61      -0.0357      0.87954
     62       0.0856      0.01201
     63       0.3190      0.00000
     64       0.3190      0.00000
     65       0.3475      0.00000
     66       0.3901      0.00000
     67       0.3901      0.00000
     68       0.8514      0.00000
     69       1.3040      0.00000
     70       1.3040      0.00000
     71       1.6648      0.00000
     72       2.5805      0.00000
     73       2.5805      0.00000
     74       2.7242      0.00000
     75       2.7511      0.00000
     76       2.7511      0.00000
     77       4.2368      0.00000
     78       5.4924      0.00000
     79       5.8609      0.00000
     80       5.9238      0.00000
     81       5.9238      0.00000
     82       6.0309      0.00000
     83       6.2967      0.00000
     84       6.2967      0.00000
     85       6.6591      0.00000
     86       6.7844      0.00000
     87       7.3388      0.00000
     88       7.6836      0.00000
     89       7.6836      0.00000
     90       8.3473      0.00000
     91       8.6956      0.00000
     92       9.4593      0.00000
     93       9.7210      0.00000
     94       9.7210      0.00000
     95      10.6357      0.00000
     96      10.6357      0.00000
     97      10.8680      0.00000
     98      11.1048      0.00000
     99      11.1048      0.00000
    100      11.1257      0.00000
    101      11.2031      0.00000
    102      11.2031      0.00000
    103      11.2648      0.00000
    104      11.6457      0.00000
    105      12.1290      0.00000
    106      12.2714      0.00000
    107      12.2714      0.00000
    108      12.3396      0.00000
    109      12.6432      0.00000
    110      12.6433      0.00000
    111      12.7399      0.00000
    112      12.7599      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6071      1.00000
      2      -7.7815      1.00000
      3      -7.4069      1.00000
      4      -6.9574      1.00000
      5      -6.4406      1.00000
      6      -6.3200      1.00000
      7      -6.0681      1.00000
      8      -5.8820      1.00000
      9      -5.7373      1.00000
     10      -5.6222      1.00000
     11      -5.5875      1.00000
     12      -5.4652      1.00000
     13      -5.3560      1.00000
     14      -5.1188      1.00000
     15      -5.0857      1.00000
     16      -5.0673      1.00000
     17      -4.9577      1.00000
     18      -4.7487      1.00000
     19      -4.7363      1.00000
     20      -4.6640      1.00000
     21      -4.4022      1.00000
     22      -4.3232      1.00000
     23      -4.2804      1.00000
     24      -4.2187      1.00000
     25      -4.1911      1.00000
     26      -4.1807      1.00000
     27      -3.8451      1.00000
     28      -3.7650      1.00000
     29      -3.6406      1.00000
     30      -3.5899      1.00000
     31      -3.4135      1.00000
     32      -3.3182      1.00000
     33      -3.2420      1.00000
     34      -3.1305      1.00000
     35      -3.0986      1.00000
     36      -3.0759      1.00000
     37      -3.0037      1.00000
     38      -2.9031      1.00000
     39      -2.8624      1.00000
     40      -2.7480      1.00000
     41      -2.6111      1.00000
     42      -2.5602      1.00000
     43      -2.4914      1.00000
     44      -2.3281      1.00000
     45      -2.2346      1.00000
     46      -2.1714      1.00000
     47      -2.1070      1.00000
     48      -2.0252      1.00000
     49      -1.9034      1.00000
     50      -1.7928      1.00000
     51      -1.7525      1.00000
     52      -1.6587      1.00000
     53      -1.6348      1.00000
     54      -1.5537      1.00000
     55      -1.2587      1.00000
     56      -1.1088      1.00000
     57      -1.0909      1.00000
     58      -0.9251      1.00000
     59      -0.7494      1.00000
     60      -0.6605      1.00000
     61      -0.5899      1.00000
     62      -0.3461      1.00000
     63      -0.3026      1.00000
     64      -0.1448      0.99999
     65       0.0440      0.13987
     66       0.1748      0.00000
     67       0.3719      0.00000
     68       0.9696      0.00000
     69       1.7434      0.00000
     70       1.9387      0.00000
     71       2.0353      0.00000
     72       2.2451      0.00000
     73       3.1769      0.00000
     74       3.4818      0.00000
     75       4.6090      0.00000
     76       4.8015      0.00000
     77       5.2538      0.00000
     78       5.4715      0.00000
     79       6.7550      0.00000
     80       6.9265      0.00000
     81       7.3851      0.00000
     82       7.4644      0.00000
     83       7.6059      0.00000
     84       7.6665      0.00000
     85       7.8587      0.00000
     86       8.0036      0.00000
     87       8.0632      0.00000
     88       8.3681      0.00000
     89       8.3922      0.00000
     90       8.5034      0.00000
     91       9.5743      0.00000
     92       9.6851      0.00000
     93       9.7315      0.00000
     94       9.7560      0.00000
     95       9.7770      0.00000
     96       9.8919      0.00000
     97      10.1686      0.00000
     98      10.2563      0.00000
     99      10.5945      0.00000
    100      10.7886      0.00000
    101      11.1560      0.00000
    102      11.2050      0.00000
    103      11.5917      0.00000
    104      11.8313      0.00000
    105      11.9760      0.00000
    106      12.1607      0.00000
    107      12.5450      0.00000
    108      12.6494      0.00000
    109      12.7982      0.00000
    110      12.8314      0.00000
    111      12.9603      0.00000
    112      12.9793      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6071      1.00000
      2      -7.7815      1.00000
      3      -7.4069      1.00000
      4      -6.9574      1.00000
      5      -6.4406      1.00000
      6      -6.3200      1.00000
      7      -6.0681      1.00000
      8      -5.8820      1.00000
      9      -5.7373      1.00000
     10      -5.6222      1.00000
     11      -5.5875      1.00000
     12      -5.4652      1.00000
     13      -5.3560      1.00000
     14      -5.1188      1.00000
     15      -5.0857      1.00000
     16      -5.0673      1.00000
     17      -4.9577      1.00000
     18      -4.7487      1.00000
     19      -4.7363      1.00000
     20      -4.6640      1.00000
     21      -4.4022      1.00000
     22      -4.3232      1.00000
     23      -4.2804      1.00000
     24      -4.2187      1.00000
     25      -4.1911      1.00000
     26      -4.1807      1.00000
     27      -3.8451      1.00000
     28      -3.7650      1.00000
     29      -3.6406      1.00000
     30      -3.5899      1.00000
     31      -3.4135      1.00000
     32      -3.3182      1.00000
     33      -3.2420      1.00000
     34      -3.1305      1.00000
     35      -3.0986      1.00000
     36      -3.0759      1.00000
     37      -3.0037      1.00000
     38      -2.9031      1.00000
     39      -2.8624      1.00000
     40      -2.7480      1.00000
     41      -2.6111      1.00000
     42      -2.5602      1.00000
     43      -2.4914      1.00000
     44      -2.3281      1.00000
     45      -2.2346      1.00000
     46      -2.1714      1.00000
     47      -2.1070      1.00000
     48      -2.0252      1.00000
     49      -1.9034      1.00000
     50      -1.7928      1.00000
     51      -1.7525      1.00000
     52      -1.6587      1.00000
     53      -1.6348      1.00000
     54      -1.5537      1.00000
     55      -1.2587      1.00000
     56      -1.1088      1.00000
     57      -1.0909      1.00000
     58      -0.9251      1.00000
     59      -0.7494      1.00000
     60      -0.6605      1.00000
     61      -0.5899      1.00000
     62      -0.3461      1.00000
     63      -0.3026      1.00000
     64      -0.1448      0.99999
     65       0.0440      0.13987
     66       0.1748      0.00000
     67       0.3719      0.00000
     68       0.9696      0.00000
     69       1.7434      0.00000
     70       1.9387      0.00000
     71       2.0353      0.00000
     72       2.2451      0.00000
     73       3.1769      0.00000
     74       3.4818      0.00000
     75       4.6090      0.00000
     76       4.8015      0.00000
     77       5.2538      0.00000
     78       5.4715      0.00000
     79       6.7550      0.00000
     80       6.9265      0.00000
     81       7.3851      0.00000
     82       7.4644      0.00000
     83       7.6059      0.00000
     84       7.6665      0.00000
     85       7.8587      0.00000
     86       8.0036      0.00000
     87       8.0632      0.00000
     88       8.3681      0.00000
     89       8.3922      0.00000
     90       8.5034      0.00000
     91       9.5743      0.00000
     92       9.6851      0.00000
     93       9.7315      0.00000
     94       9.7560      0.00000
     95       9.7770      0.00000
     96       9.8919      0.00000
     97      10.1686      0.00000
     98      10.2563      0.00000
     99      10.5945      0.00000
    100      10.7886      0.00000
    101      11.1560      0.00000
    102      11.2050      0.00000
    103      11.5917      0.00000
    104      11.8313      0.00000
    105      11.9760      0.00000
    106      12.1607      0.00000
    107      12.5450      0.00000
    108      12.6494      0.00000
    109      12.7982      0.00000
    110      12.8314      0.00000
    111      12.9603      0.00000
    112      12.9793      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6071      1.00000
      2      -7.7815      1.00000
      3      -7.4069      1.00000
      4      -6.9574      1.00000
      5      -6.4406      1.00000
      6      -6.3200      1.00000
      7      -6.0681      1.00000
      8      -5.8820      1.00000
      9      -5.7373      1.00000
     10      -5.6222      1.00000
     11      -5.5875      1.00000
     12      -5.4652      1.00000
     13      -5.3560      1.00000
     14      -5.1188      1.00000
     15      -5.0857      1.00000
     16      -5.0673      1.00000
     17      -4.9577      1.00000
     18      -4.7487      1.00000
     19      -4.7363      1.00000
     20      -4.6640      1.00000
     21      -4.4022      1.00000
     22      -4.3232      1.00000
     23      -4.2804      1.00000
     24      -4.2187      1.00000
     25      -4.1911      1.00000
     26      -4.1807      1.00000
     27      -3.8451      1.00000
     28      -3.7650      1.00000
     29      -3.6406      1.00000
     30      -3.5899      1.00000
     31      -3.4135      1.00000
     32      -3.3182      1.00000
     33      -3.2420      1.00000
     34      -3.1305      1.00000
     35      -3.0986      1.00000
     36      -3.0759      1.00000
     37      -3.0037      1.00000
     38      -2.9031      1.00000
     39      -2.8624      1.00000
     40      -2.7480      1.00000
     41      -2.6111      1.00000
     42      -2.5602      1.00000
     43      -2.4914      1.00000
     44      -2.3281      1.00000
     45      -2.2346      1.00000
     46      -2.1714      1.00000
     47      -2.1070      1.00000
     48      -2.0252      1.00000
     49      -1.9034      1.00000
     50      -1.7928      1.00000
     51      -1.7525      1.00000
     52      -1.6587      1.00000
     53      -1.6348      1.00000
     54      -1.5537      1.00000
     55      -1.2587      1.00000
     56      -1.1088      1.00000
     57      -1.0909      1.00000
     58      -0.9251      1.00000
     59      -0.7494      1.00000
     60      -0.6605      1.00000
     61      -0.5899      1.00000
     62      -0.3461      1.00000
     63      -0.3026      1.00000
     64      -0.1448      0.99999
     65       0.0440      0.13987
     66       0.1748      0.00000
     67       0.3719      0.00000
     68       0.9696      0.00000
     69       1.7434      0.00000
     70       1.9387      0.00000
     71       2.0353      0.00000
     72       2.2451      0.00000
     73       3.1769      0.00000
     74       3.4818      0.00000
     75       4.6090      0.00000
     76       4.8015      0.00000
     77       5.2538      0.00000
     78       5.4715      0.00000
     79       6.7550      0.00000
     80       6.9265      0.00000
     81       7.3851      0.00000
     82       7.4644      0.00000
     83       7.6059      0.00000
     84       7.6665      0.00000
     85       7.8587      0.00000
     86       8.0036      0.00000
     87       8.0632      0.00000
     88       8.3681      0.00000
     89       8.3922      0.00000
     90       8.5034      0.00000
     91       9.5743      0.00000
     92       9.6851      0.00000
     93       9.7315      0.00000
     94       9.7560      0.00000
     95       9.7770      0.00000
     96       9.8919      0.00000
     97      10.1686      0.00000
     98      10.2563      0.00000
     99      10.5945      0.00000
    100      10.7886      0.00000
    101      11.1560      0.00000
    102      11.2050      0.00000
    103      11.5917      0.00000
    104      11.8313      0.00000
    105      11.9760      0.00000
    106      12.1607      0.00000
    107      12.5450      0.00000
    108      12.6494      0.00000
    109      12.7982      0.00000
    110      12.8314      0.00000
    111      12.9603      0.00000
    112      12.9793      0.00000
 Fermi energy:         0.0057761026

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6465      1.00000
      2      -9.2236      1.00000
      3      -7.7135      1.00000
      4      -7.2166      1.00000
      5      -7.0932      1.00000
      6      -7.0932      1.00000
      7      -6.8024      1.00000
      8      -6.6115      1.00000
      9      -6.6115      1.00000
     10      -6.5734      1.00000
     11      -6.2234      1.00000
     12      -6.2234      1.00000
     13      -6.2084      1.00000
     14      -5.8677      1.00000
     15      -5.8677      1.00000
     16      -5.8269      1.00000
     17      -5.4569      1.00000
     18      -5.4569      1.00000
     19      -4.5172      1.00000
     20      -4.2758      1.00000
     21      -4.1730      1.00000
     22      -4.1730      1.00000
     23      -3.9659      1.00000
     24      -3.9659      1.00000
     25      -3.9105      1.00000
     26      -3.6149      1.00000
     27      -3.6149      1.00000
     28      -3.3262      1.00000
     29      -3.3000      1.00000
     30      -3.3000      1.00000
     31      -3.2082      1.00000
     32      -3.2082      1.00000
     33      -2.9228      1.00000
     34      -2.8338      1.00000
     35      -2.8338      1.00000
     36      -2.7953      1.00000
     37      -2.4667      1.00000
     38      -2.4667      1.00000
     39      -2.3321      1.00000
     40      -1.7164      1.00000
     41      -1.5572      1.00000
     42      -1.5572      1.00000
     43      -1.3974      1.00000
     44      -1.3974      1.00000
     45      -1.1844      1.00000
     46      -1.1844      1.00000
     47      -1.0114      1.00000
     48      -0.7207      1.00000
     49      -0.7207      1.00000
     50      -0.5356      1.00000
     51      -0.4406      1.00000
     52      -0.4406      1.00000
     53      -0.4364      1.00000
     54      -0.2152      1.00000
     55      -0.2152      1.00000
     56      -0.1775      1.00000
     57      -0.0761      0.98973
     58      -0.0761      0.98973
     59      -0.0408      0.90603
     60       0.1155      0.00096
     61       0.1155      0.00096
     62       0.1497      0.00002
     63       0.3261      0.00000
     64       0.3261      0.00000
     65       0.3711      0.00000
     66       0.4145      0.00000
     67       0.4145      0.00000
     68       0.8514      0.00000
     69       1.3035      0.00000
     70       1.3035      0.00000
     71       1.6836      0.00000
     72       2.5917      0.00000
     73       2.5917      0.00000
     74       2.7483      0.00000
     75       2.7900      0.00000
     76       2.7900      0.00000
     77       4.2494      0.00000
     78       5.4409      0.00000
     79       5.8346      0.00000
     80       5.9433      0.00000
     81       5.9433      0.00000
     82       6.0370      0.00000
     83       6.3123      0.00000
     84       6.3123      0.00000
     85       6.5414      0.00000
     86       6.8209      0.00000
     87       7.3311      0.00000
     88       7.6980      0.00000
     89       7.6980      0.00000
     90       8.2582      0.00000
     91       8.6577      0.00000
     92       9.4646      0.00000
     93       9.7248      0.00000
     94       9.7248      0.00000
     95      10.6436      0.00000
     96      10.6436      0.00000
     97      10.8360      0.00000
     98      11.0919      0.00000
     99      11.0919      0.00000
    100      11.1095      0.00000
    101      11.1999      0.00000
    102      11.1999      0.00000
    103      11.2557      0.00000
    104      11.5910      0.00000
    105      12.0452      0.00000
    106      12.2010      0.00000
    107      12.2010      0.00000
    108      12.2834      0.00000
    109      12.5453      0.00000
    110      12.5454      0.00000
    111      12.6320      0.00000
    112      12.7686      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6158      1.00000
      2      -7.7785      1.00000
      3      -7.3938      1.00000
      4      -6.9463      1.00000
      5      -6.4470      1.00000
      6      -6.3192      1.00000
      7      -6.0584      1.00000
      8      -5.8573      1.00000
      9      -5.7022      1.00000
     10      -5.6063      1.00000
     11      -5.5622      1.00000
     12      -5.4488      1.00000
     13      -5.3315      1.00000
     14      -5.0582      1.00000
     15      -5.0474      1.00000
     16      -4.9914      1.00000
     17      -4.9378      1.00000
     18      -4.7338      1.00000
     19      -4.7188      1.00000
     20      -4.6506      1.00000
     21      -4.3817      1.00000
     22      -4.2683      1.00000
     23      -4.2307      1.00000
     24      -4.1913      1.00000
     25      -4.1670      1.00000
     26      -4.1476      1.00000
     27      -3.8175      1.00000
     28      -3.7432      1.00000
     29      -3.6426      1.00000
     30      -3.5752      1.00000
     31      -3.3923      1.00000
     32      -3.3076      1.00000
     33      -3.2328      1.00000
     34      -3.1263      1.00000
     35      -3.0776      1.00000
     36      -3.0571      1.00000
     37      -2.9931      1.00000
     38      -2.8837      1.00000
     39      -2.8457      1.00000
     40      -2.7336      1.00000
     41      -2.5672      1.00000
     42      -2.5193      1.00000
     43      -2.4769      1.00000
     44      -2.2749      1.00000
     45      -2.1403      1.00000
     46      -2.1349      1.00000
     47      -2.0809      1.00000
     48      -2.0006      1.00000
     49      -1.8781      1.00000
     50      -1.7781      1.00000
     51      -1.7318      1.00000
     52      -1.6483      1.00000
     53      -1.6077      1.00000
     54      -1.5379      1.00000
     55      -1.2239      1.00000
     56      -1.0770      1.00000
     57      -1.0570      1.00000
     58      -0.9004      1.00000
     59      -0.7229      1.00000
     60      -0.6365      1.00000
     61      -0.5635      1.00000
     62      -0.3188      1.00000
     63      -0.2816      1.00000
     64      -0.1127      0.99960
     65       0.0959      0.00539
     66       0.2392      0.00000
     67       0.3711      0.00000
     68       0.9711      0.00000
     69       1.7645      0.00000
     70       1.9473      0.00000
     71       2.0815      0.00000
     72       2.2869      0.00000
     73       3.1822      0.00000
     74       3.4918      0.00000
     75       4.6169      0.00000
     76       4.8131      0.00000
     77       5.2685      0.00000
     78       5.4798      0.00000
     79       6.7323      0.00000
     80       6.8936      0.00000
     81       7.4087      0.00000
     82       7.4787      0.00000
     83       7.5842      0.00000
     84       7.6269      0.00000
     85       7.8714      0.00000
     86       7.8737      0.00000
     87       7.9524      0.00000
     88       8.3694      0.00000
     89       8.3947      0.00000
     90       8.4936      0.00000
     91       9.5836      0.00000
     92       9.6497      0.00000
     93       9.6990      0.00000
     94       9.7185      0.00000
     95       9.7200      0.00000
     96       9.8265      0.00000
     97      10.1138      0.00000
     98      10.2376      0.00000
     99      10.5824      0.00000
    100      10.7637      0.00000
    101      11.0158      0.00000
    102      11.0767      0.00000
    103      11.5753      0.00000
    104      11.8002      0.00000
    105      11.9561      0.00000
    106      12.1408      0.00000
    107      12.5221      0.00000
    108      12.6081      0.00000
    109      12.7574      0.00000
    110      12.7773      0.00000
    111      12.9219      0.00000
    112      12.9868      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6158      1.00000
      2      -7.7785      1.00000
      3      -7.3938      1.00000
      4      -6.9463      1.00000
      5      -6.4470      1.00000
      6      -6.3192      1.00000
      7      -6.0584      1.00000
      8      -5.8573      1.00000
      9      -5.7022      1.00000
     10      -5.6063      1.00000
     11      -5.5622      1.00000
     12      -5.4488      1.00000
     13      -5.3315      1.00000
     14      -5.0582      1.00000
     15      -5.0474      1.00000
     16      -4.9914      1.00000
     17      -4.9378      1.00000
     18      -4.7338      1.00000
     19      -4.7188      1.00000
     20      -4.6506      1.00000
     21      -4.3817      1.00000
     22      -4.2683      1.00000
     23      -4.2307      1.00000
     24      -4.1913      1.00000
     25      -4.1670      1.00000
     26      -4.1476      1.00000
     27      -3.8175      1.00000
     28      -3.7432      1.00000
     29      -3.6426      1.00000
     30      -3.5752      1.00000
     31      -3.3923      1.00000
     32      -3.3076      1.00000
     33      -3.2328      1.00000
     34      -3.1263      1.00000
     35      -3.0776      1.00000
     36      -3.0571      1.00000
     37      -2.9931      1.00000
     38      -2.8837      1.00000
     39      -2.8457      1.00000
     40      -2.7336      1.00000
     41      -2.5672      1.00000
     42      -2.5193      1.00000
     43      -2.4769      1.00000
     44      -2.2749      1.00000
     45      -2.1403      1.00000
     46      -2.1349      1.00000
     47      -2.0809      1.00000
     48      -2.0006      1.00000
     49      -1.8781      1.00000
     50      -1.7781      1.00000
     51      -1.7318      1.00000
     52      -1.6483      1.00000
     53      -1.6077      1.00000
     54      -1.5379      1.00000
     55      -1.2239      1.00000
     56      -1.0770      1.00000
     57      -1.0570      1.00000
     58      -0.9004      1.00000
     59      -0.7229      1.00000
     60      -0.6365      1.00000
     61      -0.5635      1.00000
     62      -0.3188      1.00000
     63      -0.2816      1.00000
     64      -0.1127      0.99960
     65       0.0959      0.00539
     66       0.2392      0.00000
     67       0.3711      0.00000
     68       0.9711      0.00000
     69       1.7645      0.00000
     70       1.9473      0.00000
     71       2.0815      0.00000
     72       2.2869      0.00000
     73       3.1822      0.00000
     74       3.4918      0.00000
     75       4.6169      0.00000
     76       4.8131      0.00000
     77       5.2685      0.00000
     78       5.4798      0.00000
     79       6.7324      0.00000
     80       6.8936      0.00000
     81       7.4087      0.00000
     82       7.4787      0.00000
     83       7.5842      0.00000
     84       7.6268      0.00000
     85       7.8714      0.00000
     86       7.8737      0.00000
     87       7.9524      0.00000
     88       8.3694      0.00000
     89       8.3947      0.00000
     90       8.4936      0.00000
     91       9.5836      0.00000
     92       9.6497      0.00000
     93       9.6990      0.00000
     94       9.7185      0.00000
     95       9.7200      0.00000
     96       9.8265      0.00000
     97      10.1138      0.00000
     98      10.2376      0.00000
     99      10.5824      0.00000
    100      10.7637      0.00000
    101      11.0158      0.00000
    102      11.0767      0.00000
    103      11.5753      0.00000
    104      11.8002      0.00000
    105      11.9561      0.00000
    106      12.1408      0.00000
    107      12.5221      0.00000
    108      12.6081      0.00000
    109      12.7574      0.00000
    110      12.7773      0.00000
    111      12.9219      0.00000
    112      12.9868      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6158      1.00000
      2      -7.7785      1.00000
      3      -7.3938      1.00000
      4      -6.9463      1.00000
      5      -6.4470      1.00000
      6      -6.3192      1.00000
      7      -6.0584      1.00000
      8      -5.8573      1.00000
      9      -5.7022      1.00000
     10      -5.6063      1.00000
     11      -5.5622      1.00000
     12      -5.4488      1.00000
     13      -5.3315      1.00000
     14      -5.0582      1.00000
     15      -5.0474      1.00000
     16      -4.9914      1.00000
     17      -4.9378      1.00000
     18      -4.7338      1.00000
     19      -4.7188      1.00000
     20      -4.6506      1.00000
     21      -4.3817      1.00000
     22      -4.2683      1.00000
     23      -4.2307      1.00000
     24      -4.1913      1.00000
     25      -4.1670      1.00000
     26      -4.1476      1.00000
     27      -3.8175      1.00000
     28      -3.7432      1.00000
     29      -3.6426      1.00000
     30      -3.5752      1.00000
     31      -3.3923      1.00000
     32      -3.3076      1.00000
     33      -3.2328      1.00000
     34      -3.1263      1.00000
     35      -3.0776      1.00000
     36      -3.0571      1.00000
     37      -2.9931      1.00000
     38      -2.8837      1.00000
     39      -2.8457      1.00000
     40      -2.7336      1.00000
     41      -2.5672      1.00000
     42      -2.5193      1.00000
     43      -2.4769      1.00000
     44      -2.2749      1.00000
     45      -2.1403      1.00000
     46      -2.1349      1.00000
     47      -2.0809      1.00000
     48      -2.0006      1.00000
     49      -1.8781      1.00000
     50      -1.7781      1.00000
     51      -1.7318      1.00000
     52      -1.6483      1.00000
     53      -1.6077      1.00000
     54      -1.5379      1.00000
     55      -1.2239      1.00000
     56      -1.0770      1.00000
     57      -1.0570      1.00000
     58      -0.9004      1.00000
     59      -0.7229      1.00000
     60      -0.6365      1.00000
     61      -0.5635      1.00000
     62      -0.3188      1.00000
     63      -0.2816      1.00000
     64      -0.1127      0.99960
     65       0.0959      0.00539
     66       0.2392      0.00000
     67       0.3711      0.00000
     68       0.9711      0.00000
     69       1.7645      0.00000
     70       1.9473      0.00000
     71       2.0815      0.00000
     72       2.2869      0.00000
     73       3.1822      0.00000
     74       3.4918      0.00000
     75       4.6169      0.00000
     76       4.8131      0.00000
     77       5.2685      0.00000
     78       5.4798      0.00000
     79       6.7323      0.00000
     80       6.8936      0.00000
     81       7.4087      0.00000
     82       7.4787      0.00000
     83       7.5842      0.00000
     84       7.6269      0.00000
     85       7.8714      0.00000
     86       7.8737      0.00000
     87       7.9524      0.00000
     88       8.3694      0.00000
     89       8.3947      0.00000
     90       8.4936      0.00000
     91       9.5836      0.00000
     92       9.6497      0.00000
     93       9.6990      0.00000
     94       9.7185      0.00000
     95       9.7200      0.00000
     96       9.8265      0.00000
     97      10.1138      0.00000
     98      10.2376      0.00000
     99      10.5824      0.00000
    100      10.7637      0.00000
    101      11.0158      0.00000
    102      11.0767      0.00000
    103      11.5753      0.00000
    104      11.8002      0.00000
    105      11.9561      0.00000
    106      12.1408      0.00000
    107      12.5221      0.00000
    108      12.6081      0.00000
    109      12.7574      0.00000
    110      12.7773      0.00000
    111      12.9219      0.00000
    112      12.9868      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
 -6.698  -0.000  -0.000  -0.010  -0.000  -6.795  -0.000  -0.000
 -0.000  -6.525   0.000   0.000  -0.010  -0.000  -6.627   0.000
 -0.000   0.000  -6.507  -0.000  -0.000  -0.000   0.000  -6.609
 -0.010   0.000  -0.000  -6.525  -0.000  -0.010   0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.698  -0.000  -0.010  -0.000
 -6.795  -0.000  -0.000  -0.010  -0.000  -6.876  -0.000  -0.000
 -0.000  -6.627   0.000   0.000  -0.010  -0.000  -6.713   0.000
 -0.000   0.000  -6.609  -0.000  -0.000  -0.000   0.000  -6.696
 -0.010   0.000  -0.000  -6.627  -0.000  -0.009   0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.795  -0.000  -0.009  -0.000
 -0.000  -0.000  -0.058   0.000  -0.000  -0.000  -0.000  -0.057
 -0.000  -0.000  -0.086   0.000  -0.000  -0.000  -0.000  -0.085
  0.000   0.003  -0.000  -0.000   0.001   0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.001  -0.000  -0.000   0.003   0.000   0.001  -0.000  -0.000
  0.000   0.007  -0.000  -0.000   0.001   0.000   0.007  -0.000
 -0.000   0.000   0.002   0.000  -0.000  -0.000   0.000   0.002
  0.001  -0.000  -0.000   0.007   0.000   0.001  -0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
 -6.694  -0.000  -0.000  -0.011  -0.000  -6.791  -0.000  -0.000
 -0.000  -6.522   0.000   0.000  -0.011  -0.000  -6.624   0.000
 -0.000   0.000  -6.505  -0.000  -0.000  -0.000   0.000  -6.607
 -0.011   0.000  -0.000  -6.522  -0.000  -0.011   0.000  -0.000
 -0.000  -0.011  -0.000  -0.000  -6.694  -0.000  -0.011  -0.000
 -6.791  -0.000  -0.000  -0.011  -0.000  -6.872  -0.000  -0.000
 -0.000  -6.624   0.000   0.000  -0.011  -0.000  -6.709   0.000
 -0.000   0.000  -6.607  -0.000  -0.000  -0.000   0.000  -6.693
 -0.011   0.000  -0.000  -6.624  -0.000  -0.011   0.000  -0.000
 -0.000  -0.011  -0.000  -0.000  -6.791  -0.000  -0.011  -0.000
 -0.000  -0.000  -0.057   0.000  -0.000  -0.000  -0.000  -0.056
 -0.000  -0.000  -0.085   0.000  -0.000  -0.000  -0.000  -0.083
  0.000   0.003  -0.000  -0.000   0.001   0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001  -0.000  -0.000   0.003   0.000   0.001  -0.000  -0.000
  0.000   0.007  -0.000  -0.000   0.001   0.000   0.007  -0.000
 -0.000   0.000   0.002   0.000  -0.000  -0.000   0.000   0.002
  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
  2.534  -0.000   0.000  -0.255   0.000  -1.693   0.000  -0.000   0.053  -0.000   0.000  -0.000   0.000  -0.000  -0.064  -0.000
 -0.000   4.585  -0.000   0.000  -0.255   0.000  -2.656   0.000  -0.000   0.068  -0.000   0.000  -0.285   0.000   0.000   0.021
  0.000  -0.000   4.426  -0.000   0.000  -0.000   0.000  -2.881   0.000  -0.000   1.027  -0.175  -0.000  -0.354   0.000   0.000
 -0.255   0.000  -0.000   4.585  -0.000   0.068  -0.000   0.000  -2.656   0.000  -0.000   0.000   0.000  -0.000  -0.285   0.000
  0.000  -0.255   0.000  -0.000   2.534  -0.000   0.053  -0.000   0.000  -1.693   0.000  -0.000  -0.064   0.000   0.000   0.003
 -1.693   0.000  -0.000   0.068  -0.000   2.445  -0.000   0.000   0.078   0.000   0.000  -0.000  -0.000   0.000   0.059   0.000
  0.000  -2.656   0.000  -0.000   0.053  -0.000   2.607  -0.000   0.000   0.078   0.000  -0.000   0.271  -0.000  -0.000  -0.019
 -0.000   0.000  -2.881   0.000  -0.000   0.000  -0.000   3.115  -0.000   0.000  -0.825   0.085   0.000   0.400  -0.000   0.000
  0.053  -0.000   0.000  -2.656   0.000   0.078   0.000  -0.000   2.607  -0.000   0.000  -0.000  -0.000   0.000   0.271  -0.000
 -0.000   0.068  -0.000   0.000  -1.693   0.000   0.078   0.000  -0.000   2.445  -0.000  -0.000   0.059   0.000  -0.000  -0.003
  0.000  -0.000   1.027  -0.000   0.000   0.000   0.000  -0.825   0.000  -0.000   2.403  -0.497  -0.000   0.194   0.000  -0.000
 -0.000   0.000  -0.175   0.000  -0.000  -0.000  -0.000   0.085  -0.000  -0.000  -0.497   0.125   0.000  -0.075  -0.000   0.000
  0.000  -0.285  -0.000   0.000  -0.064  -0.000   0.271   0.000  -0.000   0.059  -0.000   0.000   0.256  -0.000  -0.000  -0.014
 -0.000   0.000  -0.354  -0.000   0.000   0.000  -0.000   0.400   0.000   0.000   0.194  -0.075  -0.000   0.160   0.000   0.000
 -0.064   0.000   0.000  -0.285   0.000   0.059  -0.000  -0.000   0.271  -0.000   0.000  -0.000  -0.000   0.000   0.256   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   0.015   0.000  -0.000  -0.000  -0.000  -0.022  -0.000  -0.000  -0.016   0.006   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
  0.049  -0.000   0.000  -0.029   0.000  -0.031   0.000  -0.000   0.018  -0.000   0.000  -0.000  -0.000   0.000   0.001   0.000
 -0.000   0.018  -0.000   0.000  -0.029   0.000  -0.010  -0.000  -0.000   0.020  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.007   0.000  -0.000  -0.000  -0.000   0.008  -0.000   0.000   0.001  -0.000   0.000   0.002   0.000  -0.000
 -0.029   0.000   0.000   0.018  -0.000   0.020  -0.000  -0.000  -0.010   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.029  -0.000  -0.000   0.049  -0.000   0.018   0.000   0.000  -0.031   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.031   0.000  -0.000   0.020  -0.000   0.018   0.000   0.000  -0.012   0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.010  -0.000  -0.000   0.018   0.000   0.004   0.000   0.000  -0.012  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.008  -0.000   0.000   0.000   0.000  -0.009   0.000  -0.000  -0.001  -0.000  -0.000  -0.002  -0.000  -0.000
  0.018  -0.000  -0.000  -0.010   0.000  -0.012   0.000   0.000   0.004  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.020   0.000   0.000  -0.031   0.000  -0.012  -0.000  -0.000   0.018  -0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.003   0.001   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.000   0.002  -0.000   0.000  -0.000   0.000  -0.002   0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000
  0.001  -0.000   0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -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)         0.022         0.066
    CHARGE:  cpu time      0.3657: real time      0.3661
    FORLOC:  cpu time      0.0102: real time      0.0102
    FORNL :  cpu time      2.7274: real time      2.7283
    STRESS:  cpu time      4.4094: real time      4.4107
    FORCOR:  cpu time      0.0616: real time      0.0616
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1114: real time      0.1115
    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   268.42598   268.42598   268.42598
  Ewald   36957.45424 36957.45432-43824.18805    -0.00001    -0.00005     0.00003
  Hartree 38882.01508 38882.01510-38239.64797    -0.00001    -0.00001     0.00001
  E(xc)    -560.22763  -560.22763  -566.15839     0.00000    -0.00000    -0.00000
  Local  -78056.40758-78056.40762 79727.47859    -0.00003     0.00006    -0.00004
  n-local    30.22745    30.22745    33.00230     0.00000    -0.00000     0.00000
  augment   623.94068   623.94064   663.65396     0.00004     0.00000    -0.00000
  Kinetic  1841.24722  1841.24721  1946.96470    -0.00000     0.00001    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.32456   -13.32455     9.53111    -0.00001    -0.00000     0.00000
  in kB     -39.07664   -39.07661    27.95167    -0.00002    -0.00000     0.00001
  external pressure =      -16.73 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
 -----------------------------------------------------------------------------------------------
   0.425E-06 -.758E-06 0.188E+04   0.186E-06 -.489E-07 -.188E+04   -.181E-06 0.151E-06 -.132E+01   -.763E-06 0.351E-06 -.268E-02
   -.625E-06 -.143E+00 0.188E+04   -.170E-06 0.154E+00 -.188E+04   0.813E-07 -.119E-01 -.119E+01   0.358E-06 0.838E-03 -.330E-02
   -.124E+00 0.716E-01 0.188E+04   0.133E+00 -.769E-01 -.188E+04   -.103E-01 0.596E-02 -.119E+01   0.725E-03 -.419E-03 -.331E-02
   0.124E+00 0.716E-01 0.188E+04   -.133E+00 -.769E-01 -.188E+04   0.103E-01 0.596E-02 -.119E+01   -.726E-03 -.420E-03 -.331E-02
   -.898E+00 0.518E+00 0.115E+03   0.946E+00 -.546E+00 -.116E+03   -.800E-01 0.462E-01 0.115E+01   -.780E-03 0.450E-03 -.171E-01
   0.898E+00 0.518E+00 0.115E+03   -.946E+00 -.546E+00 -.116E+03   0.800E-01 0.462E-01 0.115E+01   0.780E-03 0.451E-03 -.171E-01
   -.501E-05 0.334E-05 0.126E+03   0.466E-05 -.463E-05 -.125E+03   -.273E-06 0.919E-07 0.300E+00   0.993E-06 0.148E-05 -.183E-01
   0.242E-05 -.104E+01 0.115E+03   -.203E-05 0.109E+01 -.116E+03   -.587E-06 -.924E-01 0.115E+01   -.649E-06 -.900E-03 -.171E-01
   0.611E+02 0.353E+02 -.161E+04   -.632E+02 -.365E+02 0.161E+04   0.210E+01 0.121E+01 0.409E+00   0.109E-02 0.629E-03 -.664E-02
   -.611E+02 0.353E+02 -.161E+04   0.632E+02 -.365E+02 0.161E+04   -.210E+01 0.121E+01 0.409E+00   -.109E-02 0.625E-03 -.664E-02
   -.263E-04 -.706E+02 -.161E+04   0.286E-04 0.730E+02 0.161E+04   0.193E-06 -.242E+01 0.409E+00   -.262E-05 -.126E-02 -.665E-02
   0.247E-04 -.176E-04 -.166E+04   -.196E-04 0.181E-04 0.166E+04   -.138E-05 -.231E-05 0.923E+00   -.397E-05 0.123E-05 -.145E-01
   -.204E-04 0.351E-04 -.145E+04   0.230E-04 -.454E-04 0.148E+04   -.332E-05 0.469E-05 -.319E+02   0.175E-05 0.362E-05 -.443E-02
 -----------------------------------------------------------------------------------------------
   0.933E-05 -.109E-04 0.311E+02   -.888E-14 -.128E-13 -.909E-12   -.644E-05 0.671E-05 -.309E+02   -.485E-05 0.145E-05 -.121E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.000000     -0.000000     -1.044556
      4.15779      0.80017      8.00000        -0.000000     -0.000452     -1.091784
      2.77186      3.20067      8.00000        -0.000392      0.000226     -1.091784
      5.54372      3.20067      8.00000         0.000392      0.000226     -1.091783
      5.54372      1.60033     10.26321        -0.032881      0.018982      0.868216
      2.77186      1.60033     10.26321         0.032881      0.018983      0.868216
      6.92965      4.00083     10.26321         0.000001      0.000000      1.735099
      4.15779      4.00083     10.26321        -0.000001     -0.037966      0.868217
      8.25493      4.76598     12.67268        -0.009819     -0.005670      0.011145
      5.60437      4.76598     12.67268         0.009818     -0.005670      0.011146
      6.92965      2.47053     12.67268         0.000000      0.011343      0.011143
      4.15779      2.40050     12.63635        -0.000000     -0.000000     -0.042635
      1.38593      0.80017     13.84012         0.000001     -0.000002     -0.010641
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000003     -0.000210


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06705804 eV

  energy  without entropy=      -76.05331442  energy(sigma->0) =      -76.06018623
 d Force = 0.9997730E-04[-0.206E-05, 0.202E-03]  d Energy = 0.9417745E-04 0.580E-05
 d Force =-0.1038206E+02[-0.104E+02,-0.104E+02]  d Ewald  =-0.1038207E+02 0.415E-05
 


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


    POTLOK:  cpu time      2.9721: real time      2.9731


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




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


      MLFF:  cpu time      0.0006: real time      0.0014
    WAVPRE:  cpu time      0.2902: real time      0.2904
    FEWALD:  cpu time      0.0102: real time      0.0102
    ORTHCH:  cpu time      0.3144: real time      0.3145
     LOOP+:  cpu time     59.3534: real time     59.3747


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.0887: real time      0.0888
    SETDIJ:  cpu time      2.8968: real time      2.8978
     EDDAV:  cpu time      2.3001: real time      2.3006
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3059: real time      0.3059
    MIXING:  cpu time      0.0928: real time      0.0928
    --------------------------------------------
      LOOP:  cpu time      5.6851: real time      5.6867

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.7588865E-04  (-0.6043557E-02)
 number of electron     126.0000011 magnetization       0.5493986
 augmentation part       37.8250499 magnetization       0.2991833

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007012 electrons x Angstroem
 Tr[quadrupol]      -640.800588

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.062571 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35405E-02    rms(broyden)= 0.35402E-02
  rms(prec ) = 0.37091E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48854046
  Ewald energy   TEWEN  =     30091.80320201
  -Hartree energ DENC   =    -39525.43086772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58236318
  PAW double counting   =     11175.06927855   -10870.34511682
  entropy T*S    EENTRO =        -0.01379075
  eigenvalues    EBANDS =      -461.95174486
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06713399 eV

  energy without entropy =      -76.05334324  energy(sigma->0) =      -76.06023862


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




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


    POTLOK:  cpu time      0.0998: real time      0.0998
    SETDIJ:  cpu time      2.8937: real time      2.8945
     EDDAV:  cpu time      2.3886: real time      2.3893
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3315: real time      0.3316
    MIXING:  cpu time      0.0930: real time      0.0930
    --------------------------------------------
      LOOP:  cpu time      5.8074: real time      5.8089

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.8787119E-04  (-0.8056714E-04)
 number of electron     126.0000011 magnetization       0.5493187
 augmentation part       37.8255684 magnetization       0.3007773

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007472 electrons x Angstroem
 Tr[quadrupol]      -640.801527

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.066684 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60918E-02    rms(broyden)= 0.60917E-02
  rms(prec ) = 0.70217E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2478
  0.2478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49265288
  Ewald energy   TEWEN  =     30091.80320201
  -Hartree energ DENC   =    -39525.45499777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58278762
  PAW double counting   =     11175.35930310   -10870.63793593
  entropy T*S    EENTRO =        -0.01371391
  eigenvalues    EBANDS =      -461.92952181
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06722186 eV

  energy without entropy =      -76.05350795  energy(sigma->0) =      -76.06036491


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




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


    POTLOK:  cpu time      0.1130: real time      0.1130
    SETDIJ:  cpu time      2.9135: real time      2.9146
     EDDAV:  cpu time      2.3166: real time      2.3174
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3063: real time      0.3070
    MIXING:  cpu time      0.0948: real time      0.0948
    --------------------------------------------
      LOOP:  cpu time      5.7450: real time      5.7476

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.8949130E-05  (-0.1363652E-04)
 number of electron     126.0000011 magnetization       0.5494145
 augmentation part       37.8251029 magnetization       0.2976983

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006596 electrons x Angstroem
 Tr[quadrupol]      -640.800709

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.058863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52995E-02    rms(broyden)= 0.52994E-02
  rms(prec ) = 0.62600E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3116
  0.4922  0.1311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48483359
  Ewald energy   TEWEN  =     30091.80320201
  -Hartree energ DENC   =    -39525.44458901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58286972
  PAW double counting   =     11175.39787766   -10870.67663730
  entropy T*S    EENTRO =        -0.01398190
  eigenvalues    EBANDS =      -461.93178963
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06721291 eV

  energy without entropy =      -76.05323101  energy(sigma->0) =      -76.06022196


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1017: real time      0.1018
    SETDIJ:  cpu time      2.9102: real time      2.9112
     EDDAV:  cpu time      2.3577: real time      2.3584
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3049: real time      0.3051
    MIXING:  cpu time      0.0951: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time      5.7704: real time      5.7724

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1147694E-04  (-0.6678900E-05)
 number of electron     126.0000011 magnetization       0.5494181
 augmentation part       37.8251744 magnetization       0.3002592

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007195 electrons x Angstroem
 Tr[quadrupol]      -640.801119

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064209 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28475E-02    rms(broyden)= 0.28475E-02
  rms(prec ) = 0.31607E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5611
  1.1342  0.4362  0.1128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49017852
  Ewald energy   TEWEN  =     30091.80320201
  -Hartree energ DENC   =    -39525.44507412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58270686
  PAW double counting   =     11175.42916080   -10870.70799680
  entropy T*S    EENTRO =        -0.01372689
  eigenvalues    EBANDS =      -461.93665378
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06720144 eV

  energy without entropy =      -76.05347454  energy(sigma->0) =      -76.06033799


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0999: real time      0.1000
    SETDIJ:  cpu time      2.9091: real time      2.9099
     EDDAV:  cpu time      2.4096: real time      2.4102
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3067: real time      0.3067
    MIXING:  cpu time      0.0958: real time      0.0958
    --------------------------------------------
      LOOP:  cpu time      5.8219: real time      5.8234

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.4597401E-05  (-0.2340412E-05)
 number of electron     126.0000011 magnetization       0.5494706
 augmentation part       37.8252816 magnetization       0.2996846

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007294 electrons x Angstroem
 Tr[quadrupol]      -640.800912

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.065089 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17906E-02    rms(broyden)= 0.17905E-02
  rms(prec ) = 0.21112E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.0141  0.6428  0.3490  0.1148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49105867
  Ewald energy   TEWEN  =     30091.80320201
  -Hartree energ DENC   =    -39525.43667696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58267599
  PAW double counting   =     11175.53035554   -10870.81053826
  entropy T*S    EENTRO =        -0.01376846
  eigenvalues    EBANDS =      -461.94450733
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06719684 eV

  energy without entropy =      -76.05342838  energy(sigma->0) =      -76.06031261


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1004
    SETDIJ:  cpu time      2.9035: real time      2.9042
     EDDAV:  cpu time      2.3367: real time      2.3376
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3190: real time      0.3191
    MIXING:  cpu time      0.0975: real time      0.0975
    --------------------------------------------
      LOOP:  cpu time      5.7577: real time      5.7595

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1811750E-05  (-0.1600206E-05)
 number of electron     126.0000011 magnetization       0.5494813
 augmentation part       37.8250911 magnetization       0.2991499

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006764 electrons x Angstroem
 Tr[quadrupol]      -640.801355

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.060359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18101E-02    rms(broyden)= 0.18101E-02
  rms(prec ) = 0.24530E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  2.4891  0.7694  0.1155  0.3566  0.3091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48632962
  Ewald energy   TEWEN  =     30091.80320201
  -Hartree energ DENC   =    -39525.45702684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58285438
  PAW double counting   =     11175.64585558   -10870.92711183
  entropy T*S    EENTRO =        -0.01388736
  eigenvalues    EBANDS =      -461.91841618
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06719865 eV

  energy without entropy =      -76.05331129  energy(sigma->0) =      -76.06025497


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1094
    SETDIJ:  cpu time      2.9009: real time      2.9020
     EDDAV:  cpu time      2.1639: real time      2.1648
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3152: real time      0.3153
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      5.5885: real time      5.5907

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.2601570E-05  (-0.5305605E-06)
 number of electron     126.0000011 magnetization       0.5494827
 augmentation part       37.8252046 magnetization       0.2996342

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007139 electrons x Angstroem
 Tr[quadrupol]      -640.801079

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063713 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48343E-03    rms(broyden)= 0.48341E-03
  rms(prec ) = 0.52792E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7567
  2.4843  0.6322  0.6322  0.1156  0.3975  0.2783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48968210
  Ewald energy   TEWEN  =     30091.80320201
  -Hartree energ DENC   =    -39525.44437009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58284058
  PAW double counting   =     11175.67630994   -10870.95790724
  entropy T*S    EENTRO =        -0.01378475
  eigenvalues    EBANDS =      -461.93417056
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06719605 eV

  energy without entropy =      -76.05341130  energy(sigma->0) =      -76.06030367


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1026: real time      0.1026
    SETDIJ:  cpu time      2.9055: real time      2.9064
     EDDAV:  cpu time      1.8537: real time      1.8542
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8625: real time      4.8641

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.9250653E-07  (-0.5155035E-07)
 number of electron     126.0000011 magnetization       0.5494827
 augmentation part       37.8252046 magnetization       0.2996342

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007153 electrons x Angstroem
 Tr[quadrupol]      -640.801189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063832 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48980102
  Ewald energy   TEWEN  =     30091.80320201
  -Hartree energ DENC   =    -39525.44659113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58277045
  PAW double counting   =     11175.68534780   -10870.96691959
  entropy T*S    EENTRO =        -0.01379487
  eigenvalues    EBANDS =      -461.93201378
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06719614 eV

  energy without entropy =      -76.05340127  energy(sigma->0) =      -76.06029870


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7760       2 -73.8100       3 -73.8100       4 -73.8100       5 -74.1269
       6 -74.1269       7 -74.3533       8 -74.1269       9 -74.3396      10 -74.3396
      11 -74.3396      12 -73.5225      13 -77.0380
 
 
 
 E-fermi :   0.0061     XC(G=0):  -5.4826     alpha+bet : -5.6401

 val. band max:       -0.0353066646   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0442513967   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0795580613
 Fermi energy:         0.0061452513

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6379      1.00000
      2      -9.2359      1.00000
      3      -7.7099      1.00000
      4      -7.2373      1.00000
      5      -7.0873      1.00000
      6      -7.0873      1.00000
      7      -6.8079      1.00000
      8      -6.6749      1.00000
      9      -6.6749      1.00000
     10      -6.6613      1.00000
     11      -6.2353      1.00000
     12      -6.2353      1.00000
     13      -6.2203      1.00000
     14      -5.8856      1.00000
     15      -5.8856      1.00000
     16      -5.8590      1.00000
     17      -5.4629      1.00000
     18      -5.4629      1.00000
     19      -4.5147      1.00000
     20      -4.3093      1.00000
     21      -4.1783      1.00000
     22      -4.1783      1.00000
     23      -3.9949      1.00000
     24      -3.9949      1.00000
     25      -3.9445      1.00000
     26      -3.7193      1.00000
     27      -3.7193      1.00000
     28      -3.3387      1.00000
     29      -3.3237      1.00000
     30      -3.3237      1.00000
     31      -3.2105      1.00000
     32      -3.2105      1.00000
     33      -2.9554      1.00000
     34      -2.8672      1.00000
     35      -2.8672      1.00000
     36      -2.7968      1.00000
     37      -2.4706      1.00000
     38      -2.4706      1.00000
     39      -2.3372      1.00000
     40      -1.7140      1.00000
     41      -1.5900      1.00000
     42      -1.5900      1.00000
     43      -1.4338      1.00000
     44      -1.4338      1.00000
     45      -1.1945      1.00000
     46      -1.1945      1.00000
     47      -1.0337      1.00000
     48      -0.7302      1.00000
     49      -0.7302      1.00000
     50      -0.5438      1.00000
     51      -0.4640      1.00000
     52      -0.4640      1.00000
     53      -0.4604      1.00000
     54      -0.2441      1.00000
     55      -0.2441      1.00000
     56      -0.2012      1.00000
     57      -0.0927      0.99742
     58      -0.0927      0.99742
     59      -0.0415      0.91115
     60      -0.0353      0.87949
     61      -0.0353      0.87949
     62       0.0858      0.01215
     63       0.3189      0.00000
     64       0.3189      0.00000
     65       0.3480      0.00000
     66       0.3900      0.00000
     67       0.3900      0.00000
     68       0.8524      0.00000
     69       1.3031      0.00000
     70       1.3031      0.00000
     71       1.6638      0.00000
     72       2.5822      0.00000
     73       2.5822      0.00000
     74       2.7239      0.00000
     75       2.7514      0.00000
     76       2.7514      0.00000
     77       4.2373      0.00000
     78       5.4577      0.00000
     79       5.8443      0.00000
     80       5.9246      0.00000
     81       5.9246      0.00000
     82       6.0290      0.00000
     83       6.2976      0.00000
     84       6.2976      0.00000
     85       6.5710      0.00000
     86       6.7806      0.00000
     87       7.3335      0.00000
     88       7.6839      0.00000
     89       7.6839      0.00000
     90       8.2843      0.00000
     91       8.6655      0.00000
     92       9.4597      0.00000
     93       9.7214      0.00000
     94       9.7214      0.00000
     95      10.6345      0.00000
     96      10.6345      0.00000
     97      10.8436      0.00000
     98      11.1003      0.00000
     99      11.1003      0.00000
    100      11.1120      0.00000
    101      11.1994      0.00000
    102      11.1995      0.00000
    103      11.2571      0.00000
    104      11.6086      0.00000
    105      12.0816      0.00000
    106      12.2235      0.00000
    107      12.2235      0.00000
    108      12.3032      0.00000
    109      12.5777      0.00000
    110      12.5777      0.00000
    111      12.6607      0.00000
    112      12.7604      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6070      1.00000
      2      -7.7821      1.00000
      3      -7.4071      1.00000
      4      -6.9581      1.00000
      5      -6.4403      1.00000
      6      -6.3187      1.00000
      7      -6.0683      1.00000
      8      -5.8820      1.00000
      9      -5.7370      1.00000
     10      -5.6215      1.00000
     11      -5.5874      1.00000
     12      -5.4655      1.00000
     13      -5.3560      1.00000
     14      -5.1181      1.00000
     15      -5.0864      1.00000
     16      -5.0669      1.00000
     17      -4.9582      1.00000
     18      -4.7497      1.00000
     19      -4.7352      1.00000
     20      -4.6642      1.00000
     21      -4.4027      1.00000
     22      -4.3222      1.00000
     23      -4.2803      1.00000
     24      -4.2200      1.00000
     25      -4.1911      1.00000
     26      -4.1804      1.00000
     27      -3.8460      1.00000
     28      -3.7649      1.00000
     29      -3.6420      1.00000
     30      -3.5914      1.00000
     31      -3.4143      1.00000
     32      -3.3187      1.00000
     33      -3.2419      1.00000
     34      -3.1295      1.00000
     35      -3.0982      1.00000
     36      -3.0761      1.00000
     37      -3.0045      1.00000
     38      -2.9023      1.00000
     39      -2.8629      1.00000
     40      -2.7489      1.00000
     41      -2.6118      1.00000
     42      -2.5601      1.00000
     43      -2.4896      1.00000
     44      -2.3276      1.00000
     45      -2.2348      1.00000
     46      -2.1724      1.00000
     47      -2.1056      1.00000
     48      -2.0269      1.00000
     49      -1.9027      1.00000
     50      -1.7915      1.00000
     51      -1.7517      1.00000
     52      -1.6584      1.00000
     53      -1.6338      1.00000
     54      -1.5543      1.00000
     55      -1.2585      1.00000
     56      -1.1096      1.00000
     57      -1.0908      1.00000
     58      -0.9237      1.00000
     59      -0.7482      1.00000
     60      -0.6590      1.00000
     61      -0.5904      1.00000
     62      -0.3462      1.00000
     63      -0.3025      1.00000
     64      -0.1442      0.99999
     65       0.0443      0.14056
     66       0.1755      0.00000
     67       0.3729      0.00000
     68       0.9692      0.00000
     69       1.7442      0.00000
     70       1.9394      0.00000
     71       2.0358      0.00000
     72       2.2453      0.00000
     73       3.1774      0.00000
     74       3.4823      0.00000
     75       4.6107      0.00000
     76       4.8003      0.00000
     77       5.2555      0.00000
     78       5.4712      0.00000
     79       6.7405      0.00000
     80       6.9055      0.00000
     81       7.3858      0.00000
     82       7.4615      0.00000
     83       7.5865      0.00000
     84       7.6440      0.00000
     85       7.8588      0.00000
     86       7.9094      0.00000
     87       7.9799      0.00000
     88       8.3621      0.00000
     89       8.3925      0.00000
     90       8.4904      0.00000
     91       9.5745      0.00000
     92       9.6592      0.00000
     93       9.7167      0.00000
     94       9.7234      0.00000
     95       9.7349      0.00000
     96       9.8440      0.00000
     97      10.1295      0.00000
     98      10.2400      0.00000
     99      10.5854      0.00000
    100      10.7732      0.00000
    101      11.0554      0.00000
    102      11.1120      0.00000
    103      11.5752      0.00000
    104      11.8092      0.00000
    105      11.9544      0.00000
    106      12.1392      0.00000
    107      12.5263      0.00000
    108      12.6157      0.00000
    109      12.7649      0.00000
    110      12.7932      0.00000
    111      12.9274      0.00000
    112      12.9756      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6070      1.00000
      2      -7.7821      1.00000
      3      -7.4071      1.00000
      4      -6.9581      1.00000
      5      -6.4403      1.00000
      6      -6.3187      1.00000
      7      -6.0683      1.00000
      8      -5.8820      1.00000
      9      -5.7370      1.00000
     10      -5.6215      1.00000
     11      -5.5874      1.00000
     12      -5.4655      1.00000
     13      -5.3560      1.00000
     14      -5.1181      1.00000
     15      -5.0864      1.00000
     16      -5.0669      1.00000
     17      -4.9582      1.00000
     18      -4.7497      1.00000
     19      -4.7352      1.00000
     20      -4.6642      1.00000
     21      -4.4027      1.00000
     22      -4.3222      1.00000
     23      -4.2803      1.00000
     24      -4.2200      1.00000
     25      -4.1911      1.00000
     26      -4.1804      1.00000
     27      -3.8460      1.00000
     28      -3.7649      1.00000
     29      -3.6420      1.00000
     30      -3.5914      1.00000
     31      -3.4143      1.00000
     32      -3.3187      1.00000
     33      -3.2419      1.00000
     34      -3.1295      1.00000
     35      -3.0982      1.00000
     36      -3.0761      1.00000
     37      -3.0045      1.00000
     38      -2.9023      1.00000
     39      -2.8629      1.00000
     40      -2.7489      1.00000
     41      -2.6118      1.00000
     42      -2.5601      1.00000
     43      -2.4896      1.00000
     44      -2.3276      1.00000
     45      -2.2348      1.00000
     46      -2.1724      1.00000
     47      -2.1056      1.00000
     48      -2.0269      1.00000
     49      -1.9027      1.00000
     50      -1.7915      1.00000
     51      -1.7517      1.00000
     52      -1.6584      1.00000
     53      -1.6338      1.00000
     54      -1.5543      1.00000
     55      -1.2585      1.00000
     56      -1.1096      1.00000
     57      -1.0908      1.00000
     58      -0.9237      1.00000
     59      -0.7482      1.00000
     60      -0.6590      1.00000
     61      -0.5904      1.00000
     62      -0.3462      1.00000
     63      -0.3025      1.00000
     64      -0.1442      0.99999
     65       0.0443      0.14056
     66       0.1755      0.00000
     67       0.3729      0.00000
     68       0.9692      0.00000
     69       1.7442      0.00000
     70       1.9394      0.00000
     71       2.0358      0.00000
     72       2.2453      0.00000
     73       3.1774      0.00000
     74       3.4823      0.00000
     75       4.6107      0.00000
     76       4.8003      0.00000
     77       5.2555      0.00000
     78       5.4712      0.00000
     79       6.7405      0.00000
     80       6.9055      0.00000
     81       7.3858      0.00000
     82       7.4615      0.00000
     83       7.5865      0.00000
     84       7.6440      0.00000
     85       7.8588      0.00000
     86       7.9095      0.00000
     87       7.9799      0.00000
     88       8.3621      0.00000
     89       8.3925      0.00000
     90       8.4904      0.00000
     91       9.5745      0.00000
     92       9.6592      0.00000
     93       9.7167      0.00000
     94       9.7234      0.00000
     95       9.7349      0.00000
     96       9.8440      0.00000
     97      10.1295      0.00000
     98      10.2400      0.00000
     99      10.5854      0.00000
    100      10.7731      0.00000
    101      11.0554      0.00000
    102      11.1120      0.00000
    103      11.5752      0.00000
    104      11.8092      0.00000
    105      11.9543      0.00000
    106      12.1392      0.00000
    107      12.5263      0.00000
    108      12.6157      0.00000
    109      12.7649      0.00000
    110      12.7932      0.00000
    111      12.9274      0.00000
    112      12.9756      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6070      1.00000
      2      -7.7821      1.00000
      3      -7.4071      1.00000
      4      -6.9581      1.00000
      5      -6.4403      1.00000
      6      -6.3187      1.00000
      7      -6.0683      1.00000
      8      -5.8820      1.00000
      9      -5.7370      1.00000
     10      -5.6215      1.00000
     11      -5.5874      1.00000
     12      -5.4655      1.00000
     13      -5.3560      1.00000
     14      -5.1181      1.00000
     15      -5.0864      1.00000
     16      -5.0669      1.00000
     17      -4.9582      1.00000
     18      -4.7497      1.00000
     19      -4.7352      1.00000
     20      -4.6642      1.00000
     21      -4.4027      1.00000
     22      -4.3222      1.00000
     23      -4.2803      1.00000
     24      -4.2200      1.00000
     25      -4.1911      1.00000
     26      -4.1804      1.00000
     27      -3.8460      1.00000
     28      -3.7649      1.00000
     29      -3.6420      1.00000
     30      -3.5914      1.00000
     31      -3.4143      1.00000
     32      -3.3187      1.00000
     33      -3.2419      1.00000
     34      -3.1295      1.00000
     35      -3.0982      1.00000
     36      -3.0761      1.00000
     37      -3.0045      1.00000
     38      -2.9023      1.00000
     39      -2.8629      1.00000
     40      -2.7489      1.00000
     41      -2.6118      1.00000
     42      -2.5601      1.00000
     43      -2.4896      1.00000
     44      -2.3276      1.00000
     45      -2.2348      1.00000
     46      -2.1724      1.00000
     47      -2.1056      1.00000
     48      -2.0269      1.00000
     49      -1.9027      1.00000
     50      -1.7915      1.00000
     51      -1.7517      1.00000
     52      -1.6584      1.00000
     53      -1.6338      1.00000
     54      -1.5543      1.00000
     55      -1.2585      1.00000
     56      -1.1096      1.00000
     57      -1.0908      1.00000
     58      -0.9237      1.00000
     59      -0.7482      1.00000
     60      -0.6590      1.00000
     61      -0.5904      1.00000
     62      -0.3462      1.00000
     63      -0.3025      1.00000
     64      -0.1442      0.99999
     65       0.0443      0.14056
     66       0.1755      0.00000
     67       0.3729      0.00000
     68       0.9692      0.00000
     69       1.7442      0.00000
     70       1.9394      0.00000
     71       2.0358      0.00000
     72       2.2453      0.00000
     73       3.1774      0.00000
     74       3.4823      0.00000
     75       4.6107      0.00000
     76       4.8003      0.00000
     77       5.2555      0.00000
     78       5.4712      0.00000
     79       6.7405      0.00000
     80       6.9055      0.00000
     81       7.3858      0.00000
     82       7.4615      0.00000
     83       7.5865      0.00000
     84       7.6440      0.00000
     85       7.8588      0.00000
     86       7.9094      0.00000
     87       7.9799      0.00000
     88       8.3621      0.00000
     89       8.3925      0.00000
     90       8.4904      0.00000
     91       9.5745      0.00000
     92       9.6592      0.00000
     93       9.7167      0.00000
     94       9.7234      0.00000
     95       9.7349      0.00000
     96       9.8440      0.00000
     97      10.1295      0.00000
     98      10.2400      0.00000
     99      10.5854      0.00000
    100      10.7732      0.00000
    101      11.0554      0.00000
    102      11.1120      0.00000
    103      11.5752      0.00000
    104      11.8092      0.00000
    105      11.9544      0.00000
    106      12.1392      0.00000
    107      12.5263      0.00000
    108      12.6157      0.00000
    109      12.7649      0.00000
    110      12.7932      0.00000
    111      12.9274      0.00000
    112      12.9756      0.00000
 Fermi energy:         0.0061452513

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6465      1.00000
      2      -9.2235      1.00000
      3      -7.7132      1.00000
      4      -7.2163      1.00000
      5      -7.0937      1.00000
      6      -7.0937      1.00000
      7      -6.8022      1.00000
      8      -6.6109      1.00000
      9      -6.6109      1.00000
     10      -6.5736      1.00000
     11      -6.2233      1.00000
     12      -6.2233      1.00000
     13      -6.2082      1.00000
     14      -5.8673      1.00000
     15      -5.8673      1.00000
     16      -5.8270      1.00000
     17      -5.4577      1.00000
     18      -5.4577      1.00000
     19      -4.5161      1.00000
     20      -4.2764      1.00000
     21      -4.1740      1.00000
     22      -4.1740      1.00000
     23      -3.9651      1.00000
     24      -3.9651      1.00000
     25      -3.9109      1.00000
     26      -3.6144      1.00000
     27      -3.6144      1.00000
     28      -3.3263      1.00000
     29      -3.2999      1.00000
     30      -3.2999      1.00000
     31      -3.2084      1.00000
     32      -3.2084      1.00000
     33      -2.9215      1.00000
     34      -2.8332      1.00000
     35      -2.8332      1.00000
     36      -2.7945      1.00000
     37      -2.4660      1.00000
     38      -2.4660      1.00000
     39      -2.3349      1.00000
     40      -1.7155      1.00000
     41      -1.5565      1.00000
     42      -1.5565      1.00000
     43      -1.3976      1.00000
     44      -1.3976      1.00000
     45      -1.1866      1.00000
     46      -1.1866      1.00000
     47      -1.0119      1.00000
     48      -0.7193      1.00000
     49      -0.7193      1.00000
     50      -0.5363      1.00000
     51      -0.4410      1.00000
     52      -0.4410      1.00000
     53      -0.4365      1.00000
     54      -0.2158      1.00000
     55      -0.2158      1.00000
     56      -0.1784      1.00000
     57      -0.0757      0.98972
     58      -0.0757      0.98972
     59      -0.0402      0.90488
     60       0.1159      0.00095
     61       0.1159      0.00095
     62       0.1500      0.00002
     63       0.3260      0.00000
     64       0.3260      0.00000
     65       0.3716      0.00000
     66       0.4146      0.00000
     67       0.4146      0.00000
     68       0.8524      0.00000
     69       1.3025      0.00000
     70       1.3025      0.00000
     71       1.6825      0.00000
     72       2.5934      0.00000
     73       2.5934      0.00000
     74       2.7479      0.00000
     75       2.7903      0.00000
     76       2.7903      0.00000
     77       4.2506      0.00000
     78       5.4602      0.00000
     79       5.8465      0.00000
     80       5.9440      0.00000
     81       5.9440      0.00000
     82       6.0375      0.00000
     83       6.3131      0.00000
     84       6.3131      0.00000
     85       6.5773      0.00000
     86       6.8225      0.00000
     87       7.3355      0.00000
     88       7.6983      0.00000
     89       7.6983      0.00000
     90       8.2925      0.00000
     91       8.6704      0.00000
     92       9.4652      0.00000
     93       9.7256      0.00000
     94       9.7256      0.00000
     95      10.6442      0.00000
     96      10.6442      0.00000
     97      10.8517      0.00000
     98      11.0958      0.00000
     99      11.0958      0.00000
    100      11.1168      0.00000
    101      11.2033      0.00000
    102      11.2033      0.00000
    103      11.2612      0.00000
    104      11.6083      0.00000
    105      12.0666      0.00000
    106      12.2270      0.00000
    107      12.2270      0.00000
    108      12.3018      0.00000
    109      12.5789      0.00000
    110      12.5789      0.00000
    111      12.6682      0.00000
    112      12.7692      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6156      1.00000
      2      -7.7791      1.00000
      3      -7.3940      1.00000
      4      -6.9470      1.00000
      5      -6.4467      1.00000
      6      -6.3179      1.00000
      7      -6.0588      1.00000
      8      -5.8572      1.00000
      9      -5.7018      1.00000
     10      -5.6057      1.00000
     11      -5.5621      1.00000
     12      -5.4491      1.00000
     13      -5.3316      1.00000
     14      -5.0586      1.00000
     15      -5.0466      1.00000
     16      -4.9912      1.00000
     17      -4.9385      1.00000
     18      -4.7348      1.00000
     19      -4.7175      1.00000
     20      -4.6511      1.00000
     21      -4.3822      1.00000
     22      -4.2672      1.00000
     23      -4.2301      1.00000
     24      -4.1919      1.00000
     25      -4.1688      1.00000
     26      -4.1468      1.00000
     27      -3.8183      1.00000
     28      -3.7433      1.00000
     29      -3.6441      1.00000
     30      -3.5765      1.00000
     31      -3.3932      1.00000
     32      -3.3081      1.00000
     33      -3.2327      1.00000
     34      -3.1253      1.00000
     35      -3.0772      1.00000
     36      -3.0574      1.00000
     37      -2.9939      1.00000
     38      -2.8830      1.00000
     39      -2.8462      1.00000
     40      -2.7345      1.00000
     41      -2.5679      1.00000
     42      -2.5191      1.00000
     43      -2.4751      1.00000
     44      -2.2740      1.00000
     45      -2.1407      1.00000
     46      -2.1358      1.00000
     47      -2.0803      1.00000
     48      -2.0014      1.00000
     49      -1.8773      1.00000
     50      -1.7769      1.00000
     51      -1.7308      1.00000
     52      -1.6480      1.00000
     53      -1.6068      1.00000
     54      -1.5386      1.00000
     55      -1.2236      1.00000
     56      -1.0777      1.00000
     57      -1.0569      1.00000
     58      -0.8990      1.00000
     59      -0.7217      1.00000
     60      -0.6350      1.00000
     61      -0.5639      1.00000
     62      -0.3189      1.00000
     63      -0.2815      1.00000
     64      -0.1120      0.99959
     65       0.0962      0.00541
     66       0.2399      0.00000
     67       0.3721      0.00000
     68       0.9706      0.00000
     69       1.7653      0.00000
     70       1.9479      0.00000
     71       2.0820      0.00000
     72       2.2871      0.00000
     73       3.1826      0.00000
     74       3.4923      0.00000
     75       4.6188      0.00000
     76       4.8120      0.00000
     77       5.2702      0.00000
     78       5.4800      0.00000
     79       6.7413      0.00000
     80       6.9067      0.00000
     81       7.4094      0.00000
     82       7.4813      0.00000
     83       7.5963      0.00000
     84       7.6397      0.00000
     85       7.8715      0.00000
     86       7.9131      0.00000
     87       7.9930      0.00000
     88       8.3712      0.00000
     89       8.3953      0.00000
     90       8.4975      0.00000
     91       9.5839      0.00000
     92       9.6567      0.00000
     93       9.7240      0.00000
     94       9.7248      0.00000
     95       9.7481      0.00000
     96       9.8436      0.00000
     97      10.1362      0.00000
     98      10.2441      0.00000
     99      10.5906      0.00000
    100      10.7715      0.00000
    101      11.0585      0.00000
    102      11.1168      0.00000
    103      11.5889      0.00000
    104      11.8128      0.00000
    105      11.9662      0.00000
    106      12.1533      0.00000
    107      12.5269      0.00000
    108      12.6221      0.00000
    109      12.7727      0.00000
    110      12.7920      0.00000
    111      12.9452      0.00000
    112      12.9882      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6156      1.00000
      2      -7.7791      1.00000
      3      -7.3940      1.00000
      4      -6.9470      1.00000
      5      -6.4467      1.00000
      6      -6.3179      1.00000
      7      -6.0588      1.00000
      8      -5.8572      1.00000
      9      -5.7018      1.00000
     10      -5.6057      1.00000
     11      -5.5621      1.00000
     12      -5.4491      1.00000
     13      -5.3316      1.00000
     14      -5.0586      1.00000
     15      -5.0466      1.00000
     16      -4.9912      1.00000
     17      -4.9385      1.00000
     18      -4.7348      1.00000
     19      -4.7175      1.00000
     20      -4.6511      1.00000
     21      -4.3822      1.00000
     22      -4.2672      1.00000
     23      -4.2301      1.00000
     24      -4.1919      1.00000
     25      -4.1688      1.00000
     26      -4.1468      1.00000
     27      -3.8183      1.00000
     28      -3.7433      1.00000
     29      -3.6441      1.00000
     30      -3.5765      1.00000
     31      -3.3932      1.00000
     32      -3.3081      1.00000
     33      -3.2327      1.00000
     34      -3.1253      1.00000
     35      -3.0772      1.00000
     36      -3.0574      1.00000
     37      -2.9939      1.00000
     38      -2.8830      1.00000
     39      -2.8462      1.00000
     40      -2.7345      1.00000
     41      -2.5679      1.00000
     42      -2.5191      1.00000
     43      -2.4751      1.00000
     44      -2.2740      1.00000
     45      -2.1407      1.00000
     46      -2.1358      1.00000
     47      -2.0803      1.00000
     48      -2.0014      1.00000
     49      -1.8773      1.00000
     50      -1.7769      1.00000
     51      -1.7308      1.00000
     52      -1.6480      1.00000
     53      -1.6068      1.00000
     54      -1.5386      1.00000
     55      -1.2236      1.00000
     56      -1.0777      1.00000
     57      -1.0569      1.00000
     58      -0.8990      1.00000
     59      -0.7217      1.00000
     60      -0.6350      1.00000
     61      -0.5639      1.00000
     62      -0.3189      1.00000
     63      -0.2815      1.00000
     64      -0.1120      0.99959
     65       0.0962      0.00541
     66       0.2399      0.00000
     67       0.3721      0.00000
     68       0.9706      0.00000
     69       1.7653      0.00000
     70       1.9479      0.00000
     71       2.0820      0.00000
     72       2.2871      0.00000
     73       3.1826      0.00000
     74       3.4923      0.00000
     75       4.6188      0.00000
     76       4.8120      0.00000
     77       5.2702      0.00000
     78       5.4800      0.00000
     79       6.7413      0.00000
     80       6.9067      0.00000
     81       7.4094      0.00000
     82       7.4813      0.00000
     83       7.5964      0.00000
     84       7.6397      0.00000
     85       7.8715      0.00000
     86       7.9131      0.00000
     87       7.9930      0.00000
     88       8.3712      0.00000
     89       8.3953      0.00000
     90       8.4975      0.00000
     91       9.5839      0.00000
     92       9.6567      0.00000
     93       9.7240      0.00000
     94       9.7248      0.00000
     95       9.7481      0.00000
     96       9.8436      0.00000
     97      10.1362      0.00000
     98      10.2441      0.00000
     99      10.5906      0.00000
    100      10.7715      0.00000
    101      11.0585      0.00000
    102      11.1168      0.00000
    103      11.5889      0.00000
    104      11.8128      0.00000
    105      11.9662      0.00000
    106      12.1533      0.00000
    107      12.5269      0.00000
    108      12.6221      0.00000
    109      12.7727      0.00000
    110      12.7920      0.00000
    111      12.9452      0.00000
    112      12.9882      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6156      1.00000
      2      -7.7791      1.00000
      3      -7.3940      1.00000
      4      -6.9470      1.00000
      5      -6.4467      1.00000
      6      -6.3179      1.00000
      7      -6.0588      1.00000
      8      -5.8572      1.00000
      9      -5.7018      1.00000
     10      -5.6057      1.00000
     11      -5.5621      1.00000
     12      -5.4491      1.00000
     13      -5.3316      1.00000
     14      -5.0586      1.00000
     15      -5.0466      1.00000
     16      -4.9912      1.00000
     17      -4.9385      1.00000
     18      -4.7348      1.00000
     19      -4.7175      1.00000
     20      -4.6511      1.00000
     21      -4.3822      1.00000
     22      -4.2672      1.00000
     23      -4.2301      1.00000
     24      -4.1919      1.00000
     25      -4.1688      1.00000
     26      -4.1468      1.00000
     27      -3.8183      1.00000
     28      -3.7433      1.00000
     29      -3.6441      1.00000
     30      -3.5765      1.00000
     31      -3.3932      1.00000
     32      -3.3081      1.00000
     33      -3.2327      1.00000
     34      -3.1253      1.00000
     35      -3.0772      1.00000
     36      -3.0574      1.00000
     37      -2.9939      1.00000
     38      -2.8830      1.00000
     39      -2.8462      1.00000
     40      -2.7345      1.00000
     41      -2.5679      1.00000
     42      -2.5191      1.00000
     43      -2.4751      1.00000
     44      -2.2740      1.00000
     45      -2.1407      1.00000
     46      -2.1358      1.00000
     47      -2.0803      1.00000
     48      -2.0014      1.00000
     49      -1.8773      1.00000
     50      -1.7769      1.00000
     51      -1.7308      1.00000
     52      -1.6480      1.00000
     53      -1.6068      1.00000
     54      -1.5386      1.00000
     55      -1.2236      1.00000
     56      -1.0777      1.00000
     57      -1.0569      1.00000
     58      -0.8990      1.00000
     59      -0.7217      1.00000
     60      -0.6350      1.00000
     61      -0.5639      1.00000
     62      -0.3189      1.00000
     63      -0.2815      1.00000
     64      -0.1120      0.99959
     65       0.0962      0.00541
     66       0.2399      0.00000
     67       0.3721      0.00000
     68       0.9706      0.00000
     69       1.7653      0.00000
     70       1.9479      0.00000
     71       2.0820      0.00000
     72       2.2871      0.00000
     73       3.1826      0.00000
     74       3.4923      0.00000
     75       4.6188      0.00000
     76       4.8120      0.00000
     77       5.2702      0.00000
     78       5.4800      0.00000
     79       6.7413      0.00000
     80       6.9067      0.00000
     81       7.4094      0.00000
     82       7.4813      0.00000
     83       7.5963      0.00000
     84       7.6397      0.00000
     85       7.8715      0.00000
     86       7.9131      0.00000
     87       7.9930      0.00000
     88       8.3712      0.00000
     89       8.3953      0.00000
     90       8.4975      0.00000
     91       9.5839      0.00000
     92       9.6567      0.00000
     93       9.7240      0.00000
     94       9.7248      0.00000
     95       9.7481      0.00000
     96       9.8436      0.00000
     97      10.1362      0.00000
     98      10.2441      0.00000
     99      10.5906      0.00000
    100      10.7715      0.00000
    101      11.0585      0.00000
    102      11.1168      0.00000
    103      11.5889      0.00000
    104      11.8128      0.00000
    105      11.9662      0.00000
    106      12.1533      0.00000
    107      12.5269      0.00000
    108      12.6221      0.00000
    109      12.7727      0.00000
    110      12.7920      0.00000
    111      12.9452      0.00000
    112      12.9882      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
 -6.698   0.000  -0.000  -0.010  -0.000  -6.795   0.000  -0.000
  0.000  -6.526  -0.000  -0.000  -0.010   0.000  -6.627  -0.000
 -0.000  -0.000  -6.507  -0.000  -0.000  -0.000  -0.000  -6.610
 -0.010  -0.000  -0.000  -6.526   0.000  -0.010  -0.000  -0.000
 -0.000  -0.010  -0.000   0.000  -6.698  -0.000  -0.010  -0.000
 -6.795   0.000  -0.000  -0.010  -0.000  -6.876   0.000  -0.000
  0.000  -6.627  -0.000  -0.000  -0.010   0.000  -6.713  -0.000
 -0.000  -0.000  -6.610  -0.000  -0.000  -0.000  -0.000  -6.696
 -0.010  -0.000  -0.000  -6.627   0.000  -0.009  -0.000  -0.000
 -0.000  -0.010  -0.000   0.000  -6.795  -0.000  -0.009  -0.000
 -0.000  -0.000  -0.058  -0.000  -0.000  -0.000  -0.000  -0.057
 -0.000  -0.000  -0.086  -0.000  -0.000  -0.000  -0.000  -0.085
  0.000   0.003  -0.000  -0.000   0.001   0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.001  -0.000  -0.000   0.003   0.000   0.001  -0.000  -0.000
  0.000   0.007  -0.000  -0.000   0.001   0.000   0.007  -0.000
 -0.000   0.000   0.002   0.000  -0.000  -0.000   0.000   0.002
  0.001  -0.000  -0.000   0.007   0.000   0.001  -0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
 -6.694   0.000  -0.000  -0.011  -0.000  -6.791   0.000  -0.000
  0.000  -6.522  -0.000  -0.000  -0.011   0.000  -6.624  -0.000
 -0.000  -0.000  -6.505   0.000  -0.000  -0.000  -0.000  -6.607
 -0.011  -0.000   0.000  -6.522   0.000  -0.011  -0.000   0.000
 -0.000  -0.011  -0.000   0.000  -6.694  -0.000  -0.011  -0.000
 -6.791   0.000  -0.000  -0.011  -0.000  -6.872   0.000  -0.000
  0.000  -6.624  -0.000  -0.000  -0.011   0.000  -6.710  -0.000
 -0.000  -0.000  -6.607   0.000  -0.000  -0.000  -0.000  -6.694
 -0.011  -0.000   0.000  -6.624   0.000  -0.011  -0.000   0.000
 -0.000  -0.011  -0.000   0.000  -6.791  -0.000  -0.011  -0.000
 -0.000   0.000  -0.057   0.000  -0.000  -0.000   0.000  -0.056
 -0.000   0.000  -0.085   0.000  -0.000  -0.000   0.000  -0.083
  0.000   0.003  -0.000  -0.000   0.001   0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001  -0.000  -0.000   0.003   0.000   0.001  -0.000  -0.000
  0.000   0.007  -0.000  -0.000   0.001   0.000   0.007  -0.000
 -0.000   0.000   0.002   0.000  -0.000  -0.000   0.000   0.002
  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
  2.533   0.000   0.000  -0.255   0.000  -1.692  -0.000  -0.000   0.053   0.000   0.000  -0.000  -0.000  -0.000  -0.064  -0.000
  0.000   4.584  -0.000  -0.000  -0.255  -0.000  -2.655   0.000   0.000   0.068   0.000  -0.000  -0.285   0.000  -0.000   0.021
  0.000  -0.000   4.423  -0.000   0.000  -0.000   0.000  -2.879   0.000  -0.000   1.027  -0.175   0.000  -0.353   0.000  -0.000
 -0.255  -0.000  -0.000   4.584   0.000   0.068   0.000   0.000  -2.655  -0.000   0.000  -0.000  -0.000   0.000  -0.285   0.000
  0.000  -0.255   0.000   0.000   2.533   0.000   0.053  -0.000  -0.000  -1.692   0.000  -0.000  -0.064  -0.000  -0.000   0.003
 -1.692  -0.000  -0.000   0.068   0.000   2.444   0.000   0.000   0.078  -0.000   0.000   0.000   0.000   0.000   0.059  -0.000
 -0.000  -2.655   0.000   0.000   0.053   0.000   2.606  -0.000  -0.000   0.078  -0.000   0.000   0.271  -0.000   0.000  -0.019
 -0.000   0.000  -2.879   0.000  -0.000   0.000  -0.000   3.113  -0.000   0.000  -0.824   0.085  -0.000   0.400  -0.000   0.000
  0.053   0.000   0.000  -2.655  -0.000   0.078  -0.000  -0.000   2.606   0.000  -0.000   0.000   0.000  -0.000   0.271  -0.000
  0.000   0.068  -0.000  -0.000  -1.692  -0.000   0.078   0.000   0.000   2.444  -0.000   0.000   0.059   0.000   0.000  -0.003
  0.000   0.000   1.027   0.000   0.000   0.000  -0.000  -0.824  -0.000  -0.000   2.402  -0.497   0.000   0.194   0.000  -0.000
 -0.000  -0.000  -0.175  -0.000  -0.000   0.000   0.000   0.085   0.000   0.000  -0.497   0.125  -0.000  -0.075  -0.000   0.000
 -0.000  -0.285   0.000  -0.000  -0.064   0.000   0.271  -0.000   0.000   0.059   0.000  -0.000   0.256  -0.000  -0.000  -0.014
 -0.000   0.000  -0.353   0.000  -0.000   0.000  -0.000   0.400  -0.000   0.000   0.194  -0.075  -0.000   0.159  -0.000   0.000
 -0.064  -0.000   0.000  -0.285  -0.000   0.059   0.000  -0.000   0.271   0.000   0.000  -0.000  -0.000  -0.000   0.256   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   0.015   0.000  -0.000  -0.000  -0.000  -0.022  -0.000  -0.000  -0.016   0.006  -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
  0.049  -0.000   0.000  -0.029   0.000  -0.031   0.000  -0.000   0.018  -0.000  -0.000   0.000   0.000   0.000   0.001  -0.000
 -0.000   0.018   0.000  -0.000  -0.029  -0.000  -0.010  -0.000   0.000   0.020  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.007   0.000   0.000  -0.000  -0.000   0.008  -0.000  -0.000   0.001  -0.000   0.000   0.002   0.000  -0.000
 -0.029  -0.000   0.000   0.018  -0.000   0.020   0.000  -0.000  -0.010   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.029   0.000  -0.000   0.049  -0.000   0.018  -0.000   0.000  -0.031  -0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.031  -0.000  -0.000   0.020  -0.000   0.018   0.000   0.000  -0.012   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000
  0.000  -0.010  -0.000   0.000   0.018   0.000   0.004   0.000  -0.000  -0.012   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.008  -0.000  -0.000   0.000   0.000  -0.009   0.000   0.000  -0.001  -0.000  -0.000  -0.002   0.000  -0.000
  0.018   0.000  -0.000  -0.010   0.000  -0.012  -0.000   0.000   0.004  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.020  -0.000   0.000  -0.031   0.000  -0.012   0.000  -0.000   0.018   0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.003   0.001   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.000   0.002  -0.000   0.000  -0.000   0.000  -0.002   0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000
  0.001   0.000   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -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)        -0.027         0.033
    CHARGE:  cpu time      0.3717: real time      0.3717
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      2.7238: real time      2.7247
    STRESS:  cpu time      4.3534: real time      4.3540
    FORCOR:  cpu time      0.0619: real time      0.0619
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1115: real time      0.1115
    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   268.42598   268.42598   268.42598
  Ewald   36958.70344 36958.70347-43825.61698    -0.00002     0.00002     0.00001
  Hartree 38883.12777 38883.12778-38240.82149    -0.00001     0.00001     0.00001
  E(xc)    -560.23089  -560.23089  -566.16308     0.00000     0.00000     0.00000
  Local  -78058.75637-78058.75636 79730.02788    -0.00001    -0.00003    -0.00002
  n-local    30.25709    30.25709    33.03584     0.00000    -0.00000    -0.00000
  augment   623.93276   623.93272   663.65924     0.00004    -0.00000    -0.00000
  Kinetic  1841.23664  1841.23664  1947.00489    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.30358   -13.30357     9.55228    -0.00001     0.00000     0.00000
  in kB     -39.01511   -39.01509    28.01377    -0.00002     0.00000     0.00000
  external pressure =      -16.67 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
 -----------------------------------------------------------------------------------------------
   0.495E-07 0.547E-06 0.188E+04   0.121E-06 -.193E-06 -.188E+04   0.686E-06 0.486E-06 -.132E+01   -.379E-06 -.472E-06 -.565E-02
   -.316E-06 -.132E+00 0.188E+04   -.109E-06 0.144E+00 -.188E+04   0.315E-07 -.115E-01 -.119E+01   0.460E-06 -.107E-02 -.497E-02
   -.114E+00 0.659E-01 0.188E+04   0.125E+00 -.719E-01 -.188E+04   -.997E-02 0.576E-02 -.119E+01   -.931E-03 0.538E-03 -.497E-02
   0.114E+00 0.659E-01 0.188E+04   -.125E+00 -.719E-01 -.188E+04   0.997E-02 0.576E-02 -.119E+01   0.931E-03 0.538E-03 -.497E-02
   -.114E+01 0.657E+00 0.115E+03   0.119E+01 -.684E+00 -.116E+03   -.775E-01 0.447E-01 0.114E+01   0.831E-03 -.477E-03 -.182E-01
   0.114E+01 0.657E+00 0.115E+03   -.119E+01 -.684E+00 -.116E+03   0.775E-01 0.447E-01 0.114E+01   -.831E-03 -.480E-03 -.182E-01
   -.194E-05 -.109E-04 0.126E+03   0.323E-05 0.122E-04 -.125E+03   0.133E-06 0.260E-06 0.306E+00   -.148E-05 -.138E-05 -.185E-01
   -.435E-06 -.131E+01 0.115E+03   -.155E-05 0.137E+01 -.116E+03   0.269E-06 -.895E-01 0.114E+01   0.174E-05 0.958E-03 -.182E-01
   0.607E+02 0.350E+02 -.162E+04   -.628E+02 -.363E+02 0.161E+04   0.211E+01 0.122E+01 0.409E+00   0.320E-02 0.185E-02 -.182E-01
   -.607E+02 0.350E+02 -.162E+04   0.628E+02 -.363E+02 0.161E+04   -.211E+01 0.122E+01 0.409E+00   -.321E-02 0.185E-02 -.182E-01
   -.157E-04 -.701E+02 -.162E+04   0.145E-04 0.725E+02 0.161E+04   0.683E-06 -.244E+01 0.409E+00   0.424E-06 -.370E-02 -.182E-01
   0.738E-05 0.182E-04 -.166E+04   -.969E-05 -.223E-04 0.166E+04   0.228E-05 0.195E-05 0.926E+00   0.986E-06 0.297E-05 0.611E-02
   -.645E-05 -.236E-04 -.145E+04   0.622E-05 0.267E-04 0.148E+04   -.131E-05 -.422E-05 -.319E+02   0.155E-05 0.158E-05 -.728E-03
 -----------------------------------------------------------------------------------------------
   -.538E-05 -.171E-05 0.311E+02   -.117E-13 -.140E-13 0.227E-12   0.420E-05 -.142E-05 -.309E+02   0.215E-05 0.420E-05 -.143E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000000      0.000000     -1.045016
      4.15779      0.80017      8.00000        -0.000000     -0.000676     -1.091722
      2.77186      3.20067      8.00000        -0.000586      0.000338     -1.091722
      5.54372      3.20067      8.00000         0.000586      0.000338     -1.091723
      5.54372      1.60033     10.26321        -0.029606      0.017093      0.866024
      2.77186      1.60033     10.26321         0.029605      0.017092      0.866024
      6.92965      4.00083     10.26321        -0.000000      0.000000      1.734361
      4.15779      4.00083     10.26321        -0.000000     -0.034186      0.866024
      8.25435      4.76565     12.67346         0.001459      0.000843      0.007604
      5.60494      4.76565     12.67346        -0.001460      0.000843      0.007604
      6.92965      2.47120     12.67346        -0.000000     -0.001687      0.007605
      4.15779      2.40050     12.63359         0.000001      0.000001     -0.025419
      1.38593      0.80017     13.83987        -0.000000      0.000000     -0.009644
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001     -0.000365


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06719614 eV

  energy  without entropy=      -76.05340127  energy(sigma->0) =      -76.06029870
 d Force = 0.1276031E-03[ 0.867E-04, 0.168E-03]  d Energy = 0.1381023E-03-0.105E-04
 d Force =-0.1069428E+01[-0.107E+01,-0.107E+01]  d Ewald  =-0.1069428E+01-0.749E-07
 


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


    POTLOK:  cpu time      2.9789: real time      2.9795


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000138  1 .order   -0.000128   -0.000168   -0.000087
  (g-gl).g = 0.224E-04      g.g   = 0.778E-04  gl.gl    = 0.598E-03
 g(Force)  = 0.778E-04   g(Stress)= 0.000E+00 ortho     = 0.200E-05
 gamma     =   0.03755
 trial     =   2.16234
 opt step  =   3.22879  (harmonic =   4.45560) maximal distance =0.00115307
 next E    =   -76.067219   (d E  =  -0.00016)


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


      MLFF:  cpu time      0.0006: real time      0.0016
    WAVPRE:  cpu time      0.2896: real time      0.2898
    FEWALD:  cpu time      0.0100: real time      0.0100
    ORTHCH:  cpu time      0.3142: real time      0.3143
     LOOP+:  cpu time     59.2746: real time     59.2946


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      0.0895: real time      0.0896
    SETDIJ:  cpu time      2.8904: real time      2.8912
     EDDAV:  cpu time      2.3554: real time      2.3560
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3054: real time      0.3054
    MIXING:  cpu time      0.0928: real time      0.0928
    --------------------------------------------
      LOOP:  cpu time      5.7342: real time      5.7358

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.2059576E-04  (-0.1464874E-02)
 number of electron     126.0000011 magnetization       0.5495565
 augmentation part       37.8249914 magnetization       0.2993999

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007154 electrons x Angstroem
 Tr[quadrupol]      -640.761208

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063838 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17686E-02    rms(broyden)= 0.17685E-02
  rms(prec ) = 0.18483E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48980720
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.96445644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58392652
  PAW double counting   =     11175.68505542   -10870.96664398
  entropy T*S    EENTRO =        -0.01381260
  eigenvalues    EBANDS =      -461.94112027
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06721664 eV

  energy without entropy =      -76.05340405  energy(sigma->0) =      -76.06031034


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




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


    POTLOK:  cpu time      0.0998: real time      0.0999
    SETDIJ:  cpu time      2.8924: real time      2.8932
     EDDAV:  cpu time      2.3899: real time      2.3906
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3039: real time      0.3039
    MIXING:  cpu time      0.0932: real time      0.0932
    --------------------------------------------
      LOOP:  cpu time      5.7800: real time      5.7816

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.2053023E-04  (-0.1981339E-04)
 number of electron     126.0000011 magnetization       0.5495192
 augmentation part       37.8252425 magnetization       0.3002079

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007372 electrons x Angstroem
 Tr[quadrupol]      -640.761668

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.065782 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29926E-02    rms(broyden)= 0.29925E-02
  rms(prec ) = 0.34372E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2559
  0.2559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49175088
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97650735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58416108
  PAW double counting   =     11175.83456188   -10871.11756487
  entropy T*S    EENTRO =        -0.01377705
  eigenvalues    EBANDS =      -461.92988924
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06723717 eV

  energy without entropy =      -76.05346013  energy(sigma->0) =      -76.06034865


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0999: real time      0.1001
    SETDIJ:  cpu time      2.8865: real time      2.8870
     EDDAV:  cpu time      2.3231: real time      2.3239
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3291: real time      0.3292
    MIXING:  cpu time      0.0956: real time      0.0956
    --------------------------------------------
      LOOP:  cpu time      5.7351: real time      5.7366

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.1417509E-05  (-0.3404468E-05)
 number of electron     126.0000011 magnetization       0.5495711
 augmentation part       37.8250096 magnetization       0.2986720

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006940 electrons x Angstroem
 Tr[quadrupol]      -640.761249

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.061929 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26724E-02    rms(broyden)= 0.26724E-02
  rms(prec ) = 0.31642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3180
  0.5048  0.1312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48789893
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97079980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58419166
  PAW double counting   =     11175.85526377   -10871.13833108
  entropy T*S    EENTRO =        -0.01390928
  eigenvalues    EBANDS =      -461.93157744
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06723576 eV

  energy without entropy =      -76.05332647  energy(sigma->0) =      -76.06028112


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1135: real time      0.1136
    SETDIJ:  cpu time      2.8844: real time      2.8858
     EDDAV:  cpu time      2.1920: real time      2.1927
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3193: real time      0.3195
    MIXING:  cpu time      0.0966: real time      0.0967
    --------------------------------------------
      LOOP:  cpu time      5.6067: real time      5.6091

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3590576E-05  (-0.1663324E-05)
 number of electron     126.0000011 magnetization       0.5495843
 augmentation part       37.8250474 magnetization       0.2999664

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007247 electrons x Angstroem
 Tr[quadrupol]      -640.761450

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064662 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13854E-02    rms(broyden)= 0.13854E-02
  rms(prec ) = 0.15413E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5657
  1.1432  0.4408  0.1132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49063128
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97067195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58410067
  PAW double counting   =     11175.87219272   -10871.15530107
  entropy T*S    EENTRO =        -0.01378062
  eigenvalues    EBANDS =      -461.93443069
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06723217 eV

  energy without entropy =      -76.05345154  energy(sigma->0) =      -76.06034186


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1035: real time      0.1036
    SETDIJ:  cpu time      2.8822: real time      2.8832
     EDDAV:  cpu time      2.4312: real time      2.4322
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3095: real time      0.3095
    MIXING:  cpu time      0.0972: real time      0.0972
    --------------------------------------------
      LOOP:  cpu time      5.8244: real time      5.8265

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.1056818E-05  (-0.5649467E-06)
 number of electron     126.0000011 magnetization       0.5496221
 augmentation part       37.8251001 magnetization       0.2996833

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007285 electrons x Angstroem
 Tr[quadrupol]      -640.761351

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.065000 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86882E-03    rms(broyden)= 0.86881E-03
  rms(prec ) = 0.10079E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.0200  0.6546  0.3533  0.1148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49096914
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.96643696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58407664
  PAW double counting   =     11175.92568554   -10871.20947728
  entropy T*S    EENTRO =        -0.01380461
  eigenvalues    EBANDS =      -461.93827108
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06723111 eV

  energy without entropy =      -76.05342650  energy(sigma->0) =      -76.06032881


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1009: real time      0.1010
    SETDIJ:  cpu time      2.9025: real time      2.9032
     EDDAV:  cpu time      2.0497: real time      2.0501
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.0538: real time      5.0551

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.1538865E-07  (-0.3628470E-06)
 number of electron     126.0000011 magnetization       0.5496221
 augmentation part       37.8251001 magnetization       0.2996833

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007031 electrons x Angstroem
 Tr[quadrupol]      -640.761537

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.062734 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48870409
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97516685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58416288
  PAW double counting   =     11175.98483604   -10871.26916441
  entropy T*S    EENTRO =        -0.01385936
  eigenvalues    EBANDS =      -461.92677101
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06723113 eV

  energy without entropy =      -76.05337176  energy(sigma->0) =      -76.06030144


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7771       2 -73.8104       3 -73.8104       4 -73.8104       5 -74.1264
       6 -74.1264       7 -74.3528       8 -74.1264       9 -74.3390      10 -74.3390
      11 -74.3390      12 -73.5234      13 -77.0367
 
 
 
 E-fermi :   0.0064     XC(G=0):  -5.4824     alpha+bet : -5.6401

 val. band max:       -0.0350385338   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0443907823   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0794293162
 Fermi energy:         0.0064368905

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6369      1.00000
      2      -9.2358      1.00000
      3      -7.7096      1.00000
      4      -7.2373      1.00000
      5      -7.0870      1.00000
      6      -7.0870      1.00000
      7      -6.8074      1.00000
      8      -6.6745      1.00000
      9      -6.6745      1.00000
     10      -6.6613      1.00000
     11      -6.2357      1.00000
     12      -6.2357      1.00000
     13      -6.2205      1.00000
     14      -5.8854      1.00000
     15      -5.8854      1.00000
     16      -5.8590      1.00000
     17      -5.4630      1.00000
     18      -5.4630      1.00000
     19      -4.5140      1.00000
     20      -4.3096      1.00000
     21      -4.1788      1.00000
     22      -4.1788      1.00000
     23      -3.9943      1.00000
     24      -3.9943      1.00000
     25      -3.9446      1.00000
     26      -3.7190      1.00000
     27      -3.7190      1.00000
     28      -3.3391      1.00000
     29      -3.3241      1.00000
     30      -3.3241      1.00000
     31      -3.2104      1.00000
     32      -3.2104      1.00000
     33      -2.9548      1.00000
     34      -2.8669      1.00000
     35      -2.8669      1.00000
     36      -2.7959      1.00000
     37      -2.4703      1.00000
     38      -2.4703      1.00000
     39      -2.3385      1.00000
     40      -1.7135      1.00000
     41      -1.5896      1.00000
     42      -1.5896      1.00000
     43      -1.4339      1.00000
     44      -1.4339      1.00000
     45      -1.1956      1.00000
     46      -1.1956      1.00000
     47      -1.0340      1.00000
     48      -0.7296      1.00000
     49      -0.7296      1.00000
     50      -0.5444      1.00000
     51      -0.4642      1.00000
     52      -0.4642      1.00000
     53      -0.4606      1.00000
     54      -0.2445      1.00000
     55      -0.2445      1.00000
     56      -0.2017      1.00000
     57      -0.0925      0.99742
     58      -0.0925      0.99742
     59      -0.0408      0.90939
     60      -0.0350      0.87962
     61      -0.0350      0.87962
     62       0.0861      0.01213
     63       0.3187      0.00000
     64       0.3187      0.00000
     65       0.3476      0.00000
     66       0.3898      0.00000
     67       0.3898      0.00000
     68       0.8530      0.00000
     69       1.3027      0.00000
     70       1.3027      0.00000
     71       1.6632      0.00000
     72       2.5832      0.00000
     73       2.5832      0.00000
     74       2.7236      0.00000
     75       2.7514      0.00000
     76       2.7514      0.00000
     77       4.2378      0.00000
     78       5.4438      0.00000
     79       5.8385      0.00000
     80       5.9247      0.00000
     81       5.9247      0.00000
     82       6.0273      0.00000
     83       6.2979      0.00000
     84       6.2979      0.00000
     85       6.5358      0.00000
     86       6.7804      0.00000
     87       7.3311      0.00000
     88       7.6844      0.00000
     89       7.6844      0.00000
     90       8.2639      0.00000
     91       8.6527      0.00000
     92       9.4598      0.00000
     93       9.7217      0.00000
     94       9.7217      0.00000
     95      10.6340      0.00000
     96      10.6340      0.00000
     97      10.8363      0.00000
     98      11.0972      0.00000
     99      11.0973      0.00000
    100      11.1086      0.00000
    101      11.1995      0.00000
    102      11.1995      0.00000
    103      11.2552      0.00000
    104      11.5910      0.00000
    105      12.0562      0.00000
    106      12.2048      0.00000
    107      12.2048      0.00000
    108      12.2873      0.00000
    109      12.5478      0.00000
    110      12.5478      0.00000
    111      12.6321      0.00000
    112      12.7607      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6060      1.00000
      2      -7.7821      1.00000
      3      -7.4072      1.00000
      4      -6.9582      1.00000
      5      -6.4394      1.00000
      6      -6.3178      1.00000
      7      -6.0683      1.00000
      8      -5.8822      1.00000
      9      -5.7368      1.00000
     10      -5.6212      1.00000
     11      -5.5875      1.00000
     12      -5.4655      1.00000
     13      -5.3559      1.00000
     14      -5.1178      1.00000
     15      -5.0866      1.00000
     16      -5.0667      1.00000
     17      -4.9584      1.00000
     18      -4.7502      1.00000
     19      -4.7347      1.00000
     20      -4.6641      1.00000
     21      -4.4029      1.00000
     22      -4.3217      1.00000
     23      -4.2801      1.00000
     24      -4.2206      1.00000
     25      -4.1911      1.00000
     26      -4.1801      1.00000
     27      -3.8464      1.00000
     28      -3.7648      1.00000
     29      -3.6424      1.00000
     30      -3.5922      1.00000
     31      -3.4149      1.00000
     32      -3.3191      1.00000
     33      -3.2422      1.00000
     34      -3.1293      1.00000
     35      -3.0983      1.00000
     36      -3.0766      1.00000
     37      -3.0050      1.00000
     38      -2.9019      1.00000
     39      -2.8635      1.00000
     40      -2.7494      1.00000
     41      -2.6122      1.00000
     42      -2.5601      1.00000
     43      -2.4883      1.00000
     44      -2.3273      1.00000
     45      -2.2347      1.00000
     46      -2.1730      1.00000
     47      -2.1048      1.00000
     48      -2.0275      1.00000
     49      -1.9023      1.00000
     50      -1.7907      1.00000
     51      -1.7513      1.00000
     52      -1.6585      1.00000
     53      -1.6331      1.00000
     54      -1.5551      1.00000
     55      -1.2585      1.00000
     56      -1.1100      1.00000
     57      -1.0909      1.00000
     58      -0.9230      1.00000
     59      -0.7476      1.00000
     60      -0.6585      1.00000
     61      -0.5906      1.00000
     62      -0.3464      1.00000
     63      -0.3026      1.00000
     64      -0.1440      0.99999
     65       0.0444      0.14152
     66       0.1758      0.00000
     67       0.3738      0.00000
     68       0.9693      0.00000
     69       1.7446      0.00000
     70       1.9398      0.00000
     71       2.0360      0.00000
     72       2.2452      0.00000
     73       3.1775      0.00000
     74       3.4825      0.00000
     75       4.6116      0.00000
     76       4.7998      0.00000
     77       5.2565      0.00000
     78       5.4712      0.00000
     79       6.7340      0.00000
     80       6.8968      0.00000
     81       7.3863      0.00000
     82       7.4592      0.00000
     83       7.5833      0.00000
     84       7.6337      0.00000
     85       7.8588      0.00000
     86       7.8701      0.00000
     87       7.9501      0.00000
     88       8.3593      0.00000
     89       8.3926      0.00000
     90       8.4855      0.00000
     91       9.5746      0.00000
     92       9.6428      0.00000
     93       9.7033      0.00000
     94       9.7196      0.00000
     95       9.7273      0.00000
     96       9.8228      0.00000
     97      10.1176      0.00000
     98      10.2326      0.00000
     99      10.5839      0.00000
    100      10.7660      0.00000
    101      11.0144      0.00000
    102      11.0752      0.00000
    103      11.5736      0.00000
    104      11.8003      0.00000
    105      11.9478      0.00000
    106      12.1326      0.00000
    107      12.5168      0.00000
    108      12.6023      0.00000
    109      12.7523      0.00000
    110      12.7751      0.00000
    111      12.9213      0.00000
    112      12.9742      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6060      1.00000
      2      -7.7821      1.00000
      3      -7.4072      1.00000
      4      -6.9582      1.00000
      5      -6.4394      1.00000
      6      -6.3178      1.00000
      7      -6.0683      1.00000
      8      -5.8822      1.00000
      9      -5.7368      1.00000
     10      -5.6212      1.00000
     11      -5.5875      1.00000
     12      -5.4655      1.00000
     13      -5.3559      1.00000
     14      -5.1178      1.00000
     15      -5.0866      1.00000
     16      -5.0667      1.00000
     17      -4.9584      1.00000
     18      -4.7502      1.00000
     19      -4.7347      1.00000
     20      -4.6641      1.00000
     21      -4.4029      1.00000
     22      -4.3217      1.00000
     23      -4.2801      1.00000
     24      -4.2206      1.00000
     25      -4.1911      1.00000
     26      -4.1801      1.00000
     27      -3.8464      1.00000
     28      -3.7648      1.00000
     29      -3.6424      1.00000
     30      -3.5922      1.00000
     31      -3.4149      1.00000
     32      -3.3191      1.00000
     33      -3.2422      1.00000
     34      -3.1293      1.00000
     35      -3.0983      1.00000
     36      -3.0766      1.00000
     37      -3.0050      1.00000
     38      -2.9019      1.00000
     39      -2.8635      1.00000
     40      -2.7494      1.00000
     41      -2.6122      1.00000
     42      -2.5601      1.00000
     43      -2.4883      1.00000
     44      -2.3273      1.00000
     45      -2.2347      1.00000
     46      -2.1730      1.00000
     47      -2.1048      1.00000
     48      -2.0275      1.00000
     49      -1.9023      1.00000
     50      -1.7907      1.00000
     51      -1.7513      1.00000
     52      -1.6585      1.00000
     53      -1.6331      1.00000
     54      -1.5551      1.00000
     55      -1.2585      1.00000
     56      -1.1100      1.00000
     57      -1.0909      1.00000
     58      -0.9230      1.00000
     59      -0.7476      1.00000
     60      -0.6585      1.00000
     61      -0.5906      1.00000
     62      -0.3464      1.00000
     63      -0.3026      1.00000
     64      -0.1440      0.99999
     65       0.0444      0.14152
     66       0.1758      0.00000
     67       0.3738      0.00000
     68       0.9693      0.00000
     69       1.7446      0.00000
     70       1.9398      0.00000
     71       2.0360      0.00000
     72       2.2452      0.00000
     73       3.1775      0.00000
     74       3.4825      0.00000
     75       4.6116      0.00000
     76       4.7998      0.00000
     77       5.2565      0.00000
     78       5.4712      0.00000
     79       6.7340      0.00000
     80       6.8968      0.00000
     81       7.3863      0.00000
     82       7.4592      0.00000
     83       7.5833      0.00000
     84       7.6337      0.00000
     85       7.8588      0.00000
     86       7.8701      0.00000
     87       7.9501      0.00000
     88       8.3593      0.00000
     89       8.3926      0.00000
     90       8.4855      0.00000
     91       9.5746      0.00000
     92       9.6428      0.00000
     93       9.7033      0.00000
     94       9.7197      0.00000
     95       9.7273      0.00000
     96       9.8228      0.00000
     97      10.1176      0.00000
     98      10.2326      0.00000
     99      10.5839      0.00000
    100      10.7659      0.00000
    101      11.0144      0.00000
    102      11.0752      0.00000
    103      11.5736      0.00000
    104      11.8003      0.00000
    105      11.9478      0.00000
    106      12.1326      0.00000
    107      12.5168      0.00000
    108      12.6023      0.00000
    109      12.7523      0.00000
    110      12.7751      0.00000
    111      12.9213      0.00000
    112      12.9742      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6060      1.00000
      2      -7.7821      1.00000
      3      -7.4072      1.00000
      4      -6.9582      1.00000
      5      -6.4394      1.00000
      6      -6.3178      1.00000
      7      -6.0683      1.00000
      8      -5.8822      1.00000
      9      -5.7368      1.00000
     10      -5.6212      1.00000
     11      -5.5875      1.00000
     12      -5.4655      1.00000
     13      -5.3559      1.00000
     14      -5.1178      1.00000
     15      -5.0866      1.00000
     16      -5.0667      1.00000
     17      -4.9584      1.00000
     18      -4.7502      1.00000
     19      -4.7347      1.00000
     20      -4.6641      1.00000
     21      -4.4029      1.00000
     22      -4.3217      1.00000
     23      -4.2801      1.00000
     24      -4.2206      1.00000
     25      -4.1911      1.00000
     26      -4.1801      1.00000
     27      -3.8464      1.00000
     28      -3.7648      1.00000
     29      -3.6424      1.00000
     30      -3.5922      1.00000
     31      -3.4149      1.00000
     32      -3.3191      1.00000
     33      -3.2422      1.00000
     34      -3.1293      1.00000
     35      -3.0983      1.00000
     36      -3.0766      1.00000
     37      -3.0050      1.00000
     38      -2.9019      1.00000
     39      -2.8635      1.00000
     40      -2.7494      1.00000
     41      -2.6122      1.00000
     42      -2.5601      1.00000
     43      -2.4883      1.00000
     44      -2.3273      1.00000
     45      -2.2347      1.00000
     46      -2.1730      1.00000
     47      -2.1048      1.00000
     48      -2.0275      1.00000
     49      -1.9023      1.00000
     50      -1.7907      1.00000
     51      -1.7513      1.00000
     52      -1.6585      1.00000
     53      -1.6331      1.00000
     54      -1.5551      1.00000
     55      -1.2585      1.00000
     56      -1.1100      1.00000
     57      -1.0909      1.00000
     58      -0.9230      1.00000
     59      -0.7476      1.00000
     60      -0.6585      1.00000
     61      -0.5906      1.00000
     62      -0.3464      1.00000
     63      -0.3026      1.00000
     64      -0.1440      0.99999
     65       0.0444      0.14152
     66       0.1758      0.00000
     67       0.3738      0.00000
     68       0.9693      0.00000
     69       1.7446      0.00000
     70       1.9398      0.00000
     71       2.0360      0.00000
     72       2.2452      0.00000
     73       3.1775      0.00000
     74       3.4825      0.00000
     75       4.6116      0.00000
     76       4.7998      0.00000
     77       5.2565      0.00000
     78       5.4712      0.00000
     79       6.7340      0.00000
     80       6.8968      0.00000
     81       7.3863      0.00000
     82       7.4592      0.00000
     83       7.5833      0.00000
     84       7.6337      0.00000
     85       7.8588      0.00000
     86       7.8701      0.00000
     87       7.9501      0.00000
     88       8.3593      0.00000
     89       8.3926      0.00000
     90       8.4855      0.00000
     91       9.5746      0.00000
     92       9.6428      0.00000
     93       9.7033      0.00000
     94       9.7196      0.00000
     95       9.7273      0.00000
     96       9.8228      0.00000
     97      10.1176      0.00000
     98      10.2326      0.00000
     99      10.5839      0.00000
    100      10.7660      0.00000
    101      11.0144      0.00000
    102      11.0752      0.00000
    103      11.5736      0.00000
    104      11.8003      0.00000
    105      11.9478      0.00000
    106      12.1326      0.00000
    107      12.5168      0.00000
    108      12.6023      0.00000
    109      12.7523      0.00000
    110      12.7751      0.00000
    111      12.9213      0.00000
    112      12.9742      0.00000
 Fermi energy:         0.0064368905

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6455      1.00000
      2      -9.2234      1.00000
      3      -7.7129      1.00000
      4      -7.2163      1.00000
      5      -7.0935      1.00000
      6      -7.0935      1.00000
      7      -6.8018      1.00000
      8      -6.6106      1.00000
      9      -6.6106      1.00000
     10      -6.5736      1.00000
     11      -6.2237      1.00000
     12      -6.2237      1.00000
     13      -6.2085      1.00000
     14      -5.8670      1.00000
     15      -5.8670      1.00000
     16      -5.8270      1.00000
     17      -5.4578      1.00000
     18      -5.4578      1.00000
     19      -4.5155      1.00000
     20      -4.2767      1.00000
     21      -4.1745      1.00000
     22      -4.1745      1.00000
     23      -3.9646      1.00000
     24      -3.9646      1.00000
     25      -3.9110      1.00000
     26      -3.6140      1.00000
     27      -3.6140      1.00000
     28      -3.3267      1.00000
     29      -3.3003      1.00000
     30      -3.3003      1.00000
     31      -3.2083      1.00000
     32      -3.2083      1.00000
     33      -2.9208      1.00000
     34      -2.8329      1.00000
     35      -2.8329      1.00000
     36      -2.7937      1.00000
     37      -2.4657      1.00000
     38      -2.4657      1.00000
     39      -2.3362      1.00000
     40      -1.7149      1.00000
     41      -1.5561      1.00000
     42      -1.5561      1.00000
     43      -1.3977      1.00000
     44      -1.3977      1.00000
     45      -1.1877      1.00000
     46      -1.1877      1.00000
     47      -1.0122      1.00000
     48      -0.7187      1.00000
     49      -0.7187      1.00000
     50      -0.5368      1.00000
     51      -0.4412      1.00000
     52      -0.4412      1.00000
     53      -0.4366      1.00000
     54      -0.2161      1.00000
     55      -0.2161      1.00000
     56      -0.1788      1.00000
     57      -0.0755      0.98976
     58      -0.0755      0.98976
     59      -0.0395      0.90327
     60       0.1163      0.00095
     61       0.1163      0.00095
     62       0.1503      0.00002
     63       0.3258      0.00000
     64       0.3258      0.00000
     65       0.3714      0.00000
     66       0.4144      0.00000
     67       0.4144      0.00000
     68       0.8529      0.00000
     69       1.3021      0.00000
     70       1.3021      0.00000
     71       1.6819      0.00000
     72       2.5943      0.00000
     73       2.5943      0.00000
     74       2.7476      0.00000
     75       2.7904      0.00000
     76       2.7904      0.00000
     77       4.2519      0.00000
     78       5.4750      0.00000
     79       5.8528      0.00000
     80       5.9440      0.00000
     81       5.9440      0.00000
     82       6.0379      0.00000
     83       6.3134      0.00000
     84       6.3134      0.00000
     85       6.6145      0.00000
     86       6.8228      0.00000
     87       7.3396      0.00000
     88       7.6988      0.00000
     89       7.6988      0.00000
     90       8.3112      0.00000
     91       8.6848      0.00000
     92       9.4655      0.00000
     93       9.7261      0.00000
     94       9.7261      0.00000
     95      10.6448      0.00000
     96      10.6448      0.00000
     97      10.8612      0.00000
     98      11.1008      0.00000
     99      11.1008      0.00000
    100      11.1205      0.00000
    101      11.2022      0.00000
    102      11.2022      0.00000
    103      11.2633      0.00000
    104      11.6260      0.00000
    105      12.0953      0.00000
    106      12.2468      0.00000
    107      12.2468      0.00000
    108      12.3176      0.00000
    109      12.6084      0.00000
    110      12.6084      0.00000
    111      12.6971      0.00000
    112      12.7694      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6145      1.00000
      2      -7.7791      1.00000
      3      -7.3941      1.00000
      4      -6.9471      1.00000
      5      -6.4458      1.00000
      6      -6.3169      1.00000
      7      -6.0588      1.00000
      8      -5.8573      1.00000
      9      -5.7016      1.00000
     10      -5.6053      1.00000
     11      -5.5622      1.00000
     12      -5.4491      1.00000
     13      -5.3315      1.00000
     14      -5.0587      1.00000
     15      -5.0463      1.00000
     16      -4.9910      1.00000
     17      -4.9388      1.00000
     18      -4.7354      1.00000
     19      -4.7169      1.00000
     20      -4.6512      1.00000
     21      -4.3825      1.00000
     22      -4.2666      1.00000
     23      -4.2297      1.00000
     24      -4.1921      1.00000
     25      -4.1697      1.00000
     26      -4.1462      1.00000
     27      -3.8188      1.00000
     28      -3.7432      1.00000
     29      -3.6446      1.00000
     30      -3.5773      1.00000
     31      -3.3938      1.00000
     32      -3.3085      1.00000
     33      -3.2330      1.00000
     34      -3.1250      1.00000
     35      -3.0773      1.00000
     36      -3.0578      1.00000
     37      -2.9945      1.00000
     38      -2.8826      1.00000
     39      -2.8468      1.00000
     40      -2.7351      1.00000
     41      -2.5683      1.00000
     42      -2.5191      1.00000
     43      -2.4738      1.00000
     44      -2.2733      1.00000
     45      -2.1408      1.00000
     46      -2.1363      1.00000
     47      -2.0800      1.00000
     48      -2.0017      1.00000
     49      -1.8769      1.00000
     50      -1.7761      1.00000
     51      -1.7303      1.00000
     52      -1.6482      1.00000
     53      -1.6061      1.00000
     54      -1.5394      1.00000
     55      -1.2235      1.00000
     56      -1.0781      1.00000
     57      -1.0570      1.00000
     58      -0.8983      1.00000
     59      -0.7212      1.00000
     60      -0.6346      1.00000
     61      -0.5641      1.00000
     62      -0.3190      1.00000
     63      -0.2816      1.00000
     64      -0.1118      0.99959
     65       0.0964      0.00546
     66       0.2402      0.00000
     67       0.3729      0.00000
     68       0.9707      0.00000
     69       1.7657      0.00000
     70       1.9482      0.00000
     71       2.0823      0.00000
     72       2.2870      0.00000
     73       3.1827      0.00000
     74       3.4925      0.00000
     75       4.6197      0.00000
     76       4.8115      0.00000
     77       5.2711      0.00000
     78       5.4803      0.00000
     79       6.7485      0.00000
     80       6.9163      0.00000
     81       7.4099      0.00000
     82       7.4846      0.00000
     83       7.6001      0.00000
     84       7.6520      0.00000
     85       7.8716      0.00000
     86       7.9521      0.00000
     87       8.0232      0.00000
     88       8.3742      0.00000
     89       8.3956      0.00000
     90       8.5033      0.00000
     91       9.5841      0.00000
     92       9.6722      0.00000
     93       9.7287      0.00000
     94       9.7377      0.00000
     95       9.7588      0.00000
     96       9.8636      0.00000
     97      10.1480      0.00000
     98      10.2526      0.00000
     99      10.5935      0.00000
    100      10.7798      0.00000
    101      11.1006      0.00000
    102      11.1548      0.00000
    103      11.5895      0.00000
    104      11.8208      0.00000
    105      11.9728      0.00000
    106      12.1611      0.00000
    107      12.5364      0.00000
    108      12.6349      0.00000
    109      12.7861      0.00000
    110      12.8129      0.00000
    111      12.9525      0.00000
    112      12.9888      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6145      1.00000
      2      -7.7791      1.00000
      3      -7.3941      1.00000
      4      -6.9471      1.00000
      5      -6.4458      1.00000
      6      -6.3169      1.00000
      7      -6.0588      1.00000
      8      -5.8573      1.00000
      9      -5.7016      1.00000
     10      -5.6053      1.00000
     11      -5.5622      1.00000
     12      -5.4491      1.00000
     13      -5.3315      1.00000
     14      -5.0587      1.00000
     15      -5.0463      1.00000
     16      -4.9910      1.00000
     17      -4.9388      1.00000
     18      -4.7354      1.00000
     19      -4.7169      1.00000
     20      -4.6512      1.00000
     21      -4.3825      1.00000
     22      -4.2666      1.00000
     23      -4.2297      1.00000
     24      -4.1921      1.00000
     25      -4.1697      1.00000
     26      -4.1462      1.00000
     27      -3.8188      1.00000
     28      -3.7432      1.00000
     29      -3.6446      1.00000
     30      -3.5773      1.00000
     31      -3.3938      1.00000
     32      -3.3085      1.00000
     33      -3.2330      1.00000
     34      -3.1250      1.00000
     35      -3.0773      1.00000
     36      -3.0578      1.00000
     37      -2.9945      1.00000
     38      -2.8826      1.00000
     39      -2.8468      1.00000
     40      -2.7351      1.00000
     41      -2.5683      1.00000
     42      -2.5191      1.00000
     43      -2.4738      1.00000
     44      -2.2733      1.00000
     45      -2.1408      1.00000
     46      -2.1363      1.00000
     47      -2.0800      1.00000
     48      -2.0017      1.00000
     49      -1.8769      1.00000
     50      -1.7761      1.00000
     51      -1.7303      1.00000
     52      -1.6482      1.00000
     53      -1.6061      1.00000
     54      -1.5394      1.00000
     55      -1.2235      1.00000
     56      -1.0781      1.00000
     57      -1.0570      1.00000
     58      -0.8983      1.00000
     59      -0.7212      1.00000
     60      -0.6346      1.00000
     61      -0.5641      1.00000
     62      -0.3190      1.00000
     63      -0.2816      1.00000
     64      -0.1118      0.99959
     65       0.0964      0.00546
     66       0.2402      0.00000
     67       0.3729      0.00000
     68       0.9707      0.00000
     69       1.7657      0.00000
     70       1.9482      0.00000
     71       2.0823      0.00000
     72       2.2870      0.00000
     73       3.1827      0.00000
     74       3.4925      0.00000
     75       4.6197      0.00000
     76       4.8115      0.00000
     77       5.2711      0.00000
     78       5.4803      0.00000
     79       6.7485      0.00000
     80       6.9163      0.00000
     81       7.4099      0.00000
     82       7.4846      0.00000
     83       7.6001      0.00000
     84       7.6520      0.00000
     85       7.8716      0.00000
     86       7.9521      0.00000
     87       8.0232      0.00000
     88       8.3742      0.00000
     89       8.3956      0.00000
     90       8.5033      0.00000
     91       9.5841      0.00000
     92       9.6722      0.00000
     93       9.7287      0.00000
     94       9.7377      0.00000
     95       9.7588      0.00000
     96       9.8636      0.00000
     97      10.1480      0.00000
     98      10.2526      0.00000
     99      10.5935      0.00000
    100      10.7798      0.00000
    101      11.1006      0.00000
    102      11.1548      0.00000
    103      11.5895      0.00000
    104      11.8208      0.00000
    105      11.9728      0.00000
    106      12.1611      0.00000
    107      12.5364      0.00000
    108      12.6349      0.00000
    109      12.7861      0.00000
    110      12.8129      0.00000
    111      12.9525      0.00000
    112      12.9888      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6145      1.00000
      2      -7.7791      1.00000
      3      -7.3941      1.00000
      4      -6.9471      1.00000
      5      -6.4458      1.00000
      6      -6.3169      1.00000
      7      -6.0588      1.00000
      8      -5.8573      1.00000
      9      -5.7016      1.00000
     10      -5.6053      1.00000
     11      -5.5622      1.00000
     12      -5.4491      1.00000
     13      -5.3315      1.00000
     14      -5.0587      1.00000
     15      -5.0463      1.00000
     16      -4.9910      1.00000
     17      -4.9388      1.00000
     18      -4.7354      1.00000
     19      -4.7169      1.00000
     20      -4.6512      1.00000
     21      -4.3825      1.00000
     22      -4.2666      1.00000
     23      -4.2297      1.00000
     24      -4.1921      1.00000
     25      -4.1697      1.00000
     26      -4.1462      1.00000
     27      -3.8188      1.00000
     28      -3.7432      1.00000
     29      -3.6446      1.00000
     30      -3.5773      1.00000
     31      -3.3938      1.00000
     32      -3.3085      1.00000
     33      -3.2330      1.00000
     34      -3.1250      1.00000
     35      -3.0773      1.00000
     36      -3.0578      1.00000
     37      -2.9945      1.00000
     38      -2.8826      1.00000
     39      -2.8468      1.00000
     40      -2.7351      1.00000
     41      -2.5683      1.00000
     42      -2.5191      1.00000
     43      -2.4738      1.00000
     44      -2.2733      1.00000
     45      -2.1408      1.00000
     46      -2.1363      1.00000
     47      -2.0800      1.00000
     48      -2.0017      1.00000
     49      -1.8769      1.00000
     50      -1.7761      1.00000
     51      -1.7303      1.00000
     52      -1.6482      1.00000
     53      -1.6061      1.00000
     54      -1.5394      1.00000
     55      -1.2235      1.00000
     56      -1.0781      1.00000
     57      -1.0570      1.00000
     58      -0.8983      1.00000
     59      -0.7212      1.00000
     60      -0.6346      1.00000
     61      -0.5641      1.00000
     62      -0.3190      1.00000
     63      -0.2816      1.00000
     64      -0.1118      0.99959
     65       0.0964      0.00546
     66       0.2402      0.00000
     67       0.3729      0.00000
     68       0.9707      0.00000
     69       1.7657      0.00000
     70       1.9482      0.00000
     71       2.0823      0.00000
     72       2.2870      0.00000
     73       3.1827      0.00000
     74       3.4925      0.00000
     75       4.6197      0.00000
     76       4.8115      0.00000
     77       5.2711      0.00000
     78       5.4803      0.00000
     79       6.7485      0.00000
     80       6.9163      0.00000
     81       7.4099      0.00000
     82       7.4846      0.00000
     83       7.6001      0.00000
     84       7.6520      0.00000
     85       7.8716      0.00000
     86       7.9521      0.00000
     87       8.0232      0.00000
     88       8.3742      0.00000
     89       8.3956      0.00000
     90       8.5033      0.00000
     91       9.5841      0.00000
     92       9.6722      0.00000
     93       9.7287      0.00000
     94       9.7377      0.00000
     95       9.7588      0.00000
     96       9.8636      0.00000
     97      10.1480      0.00000
     98      10.2526      0.00000
     99      10.5935      0.00000
    100      10.7798      0.00000
    101      11.1006      0.00000
    102      11.1548      0.00000
    103      11.5895      0.00000
    104      11.8208      0.00000
    105      11.9728      0.00000
    106      12.1611      0.00000
    107      12.5364      0.00000
    108      12.6349      0.00000
    109      12.7861      0.00000
    110      12.8129      0.00000
    111      12.9525      0.00000
    112      12.9888      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
 -6.699   0.000  -0.000  -0.010  -0.000  -6.795   0.000  -0.000
  0.000  -6.526  -0.000  -0.000  -0.010   0.000  -6.628  -0.000
 -0.000  -0.000  -6.508  -0.000  -0.000  -0.000  -0.000  -6.610
 -0.010  -0.000  -0.000  -6.526   0.000  -0.010  -0.000  -0.000
 -0.000  -0.010  -0.000   0.000  -6.699  -0.000  -0.010  -0.000
 -6.795   0.000  -0.000  -0.010  -0.000  -6.876   0.000  -0.000
  0.000  -6.628  -0.000  -0.000  -0.010   0.000  -6.713  -0.000
 -0.000  -0.000  -6.610  -0.000  -0.000  -0.000  -0.000  -6.696
 -0.010  -0.000  -0.000  -6.628   0.000  -0.009  -0.000  -0.000
 -0.000  -0.010  -0.000   0.000  -6.795  -0.000  -0.009  -0.000
 -0.000  -0.000  -0.058  -0.000  -0.000  -0.000  -0.000  -0.057
 -0.000  -0.000  -0.086  -0.000  -0.000  -0.000  -0.000  -0.085
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.001  -0.000  -0.000   0.003  -0.000   0.001  -0.000  -0.000
 -0.000   0.007  -0.000  -0.000   0.001   0.000   0.007  -0.000
 -0.000  -0.000   0.002  -0.000  -0.000  -0.000  -0.000   0.002
  0.001  -0.000  -0.000   0.007  -0.000   0.001  -0.000  -0.000
 pseudopotential strength for first ion, spin component:            2
 -6.694   0.000  -0.000  -0.011  -0.000  -6.791   0.000  -0.000
  0.000  -6.523   0.000  -0.000  -0.011   0.000  -6.625   0.000
 -0.000   0.000  -6.505   0.000  -0.000  -0.000   0.000  -6.608
 -0.011  -0.000   0.000  -6.523   0.000  -0.011  -0.000   0.000
 -0.000  -0.011  -0.000   0.000  -6.694  -0.000  -0.011  -0.000
 -6.791   0.000  -0.000  -0.011  -0.000  -6.872   0.000  -0.000
  0.000  -6.625   0.000  -0.000  -0.011   0.000  -6.710   0.000
 -0.000   0.000  -6.608   0.000  -0.000  -0.000   0.000  -6.694
 -0.011  -0.000   0.000  -6.625   0.000  -0.011  -0.000   0.000
 -0.000  -0.011  -0.000   0.000  -6.791  -0.000  -0.011  -0.000
 -0.000  -0.000  -0.057  -0.000  -0.000  -0.000  -0.000  -0.056
 -0.000  -0.000  -0.085  -0.000  -0.000  -0.000  -0.000  -0.083
  0.000   0.003  -0.000  -0.000   0.001   0.000   0.003  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001  -0.000  -0.000   0.003   0.000   0.001  -0.000  -0.000
  0.000   0.007  -0.000  -0.000   0.001   0.000   0.007  -0.000
 -0.000   0.000   0.002   0.000  -0.000  -0.000   0.000   0.002
  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
  2.533   0.000   0.000  -0.255   0.000  -1.692  -0.000  -0.000   0.053   0.000   0.000  -0.000   0.000   0.000  -0.064  -0.000
  0.000   4.584  -0.000   0.000  -0.255  -0.000  -2.655   0.000  -0.000   0.068  -0.000   0.000  -0.285   0.000  -0.000   0.021
  0.000  -0.000   4.422  -0.000   0.000  -0.000   0.000  -2.878   0.000  -0.000   1.026  -0.175   0.000  -0.353  -0.000   0.000
 -0.255   0.000  -0.000   4.584   0.000   0.068  -0.000   0.000  -2.655  -0.000  -0.000  -0.000  -0.000   0.000  -0.285   0.000
  0.000  -0.255   0.000   0.000   2.533   0.000   0.053  -0.000  -0.000  -1.692  -0.000  -0.000  -0.064   0.000   0.000   0.003
 -1.692  -0.000  -0.000   0.068   0.000   2.444   0.000   0.000   0.077  -0.000  -0.000   0.000  -0.000   0.000   0.059   0.000
 -0.000  -2.655   0.000  -0.000   0.053   0.000   2.606  -0.000   0.000   0.077   0.000  -0.000   0.271  -0.000   0.000  -0.019
 -0.000   0.000  -2.878   0.000  -0.000   0.000  -0.000   3.112  -0.000  -0.000  -0.824   0.085  -0.000   0.400   0.000  -0.000
  0.053  -0.000   0.000  -2.655  -0.000   0.077   0.000  -0.000   2.606   0.000   0.000  -0.000   0.000  -0.000   0.271  -0.000
  0.000   0.068  -0.000  -0.000  -1.692  -0.000   0.077  -0.000   0.000   2.444   0.000   0.000   0.059  -0.000  -0.000  -0.003
  0.000  -0.000   1.026  -0.000  -0.000  -0.000   0.000  -0.824   0.000   0.000   2.402  -0.497   0.000   0.194  -0.000  -0.000
 -0.000   0.000  -0.175  -0.000  -0.000   0.000  -0.000   0.085  -0.000   0.000  -0.497   0.125  -0.000  -0.075   0.000   0.000
  0.000  -0.285   0.000  -0.000  -0.064  -0.000   0.271  -0.000   0.000   0.059   0.000  -0.000   0.256  -0.000   0.000  -0.014
  0.000   0.000  -0.353   0.000   0.000   0.000  -0.000   0.400  -0.000  -0.000   0.194  -0.075  -0.000   0.159  -0.000  -0.000
 -0.064  -0.000  -0.000  -0.285   0.000   0.059   0.000   0.000   0.271  -0.000  -0.000   0.000   0.000  -0.000   0.256  -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   0.015  -0.000  -0.000  -0.000  -0.000  -0.022  -0.000  -0.000  -0.016   0.006  -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
  0.049  -0.000   0.000  -0.029  -0.000  -0.031   0.000  -0.000   0.018   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000   0.018   0.000  -0.000  -0.029   0.000  -0.010  -0.000   0.000   0.020   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.007   0.000   0.000  -0.000  -0.000   0.008  -0.000  -0.000   0.001  -0.000   0.000   0.002  -0.000  -0.000
 -0.029  -0.000   0.000   0.018  -0.000   0.020   0.000  -0.000  -0.010   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.029   0.000  -0.000   0.049   0.000   0.018  -0.000   0.000  -0.031   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.031   0.000  -0.000   0.020   0.000   0.018  -0.000   0.000  -0.012  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.010  -0.000   0.000   0.018  -0.000   0.004   0.000   0.000  -0.012  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.008  -0.000  -0.000   0.000   0.000  -0.009   0.000   0.000  -0.001  -0.000  -0.000  -0.002   0.000  -0.000
  0.018   0.000  -0.000  -0.010   0.000  -0.012   0.000   0.000   0.004  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.020  -0.000   0.000  -0.031  -0.000  -0.012   0.000  -0.000   0.018  -0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000  -0.003   0.001  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.001  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000
  0.000  -0.000   0.002  -0.000   0.000   0.000   0.000  -0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000
  0.001   0.000  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -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)        -0.031         0.048
    CHARGE:  cpu time      0.3683: real time      0.3683
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      2.7139: real time      2.7142
    STRESS:  cpu time      4.3532: real time      4.3540
    FORCOR:  cpu time      0.0619: real time      0.0619
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1088: real time      0.1088
    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   268.42598   268.42598   268.42598
  Ewald   36959.31644 36959.31644-43826.31712    -0.00003     0.00006     0.00000
  Hartree 38883.57026 38883.57027-38241.30103    -0.00001     0.00002     0.00000
  E(xc)    -560.23212  -560.23212  -566.16650     0.00000     0.00000     0.00000
  Local  -78059.79404-78059.79400 79731.15261    -0.00000    -0.00007    -0.00000
  n-local    30.27272    30.27272    33.05984     0.00000     0.00000    -0.00000
  augment   623.92603   623.92599   663.66681     0.00004    -0.00000     0.00000
  Kinetic  1841.21764  1841.21764  1947.03239    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.29709   -13.29708     9.55298    -0.00001     0.00000     0.00000
  in kB     -38.99608   -38.99606    28.01581    -0.00002     0.00001     0.00000
  external pressure =      -16.66 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
 -----------------------------------------------------------------------------------------------
   -.880E-06 -.776E-06 0.188E+04   0.884E-07 -.264E-06 -.188E+04   0.471E-06 0.425E-06 -.132E+01   0.633E-06 0.695E-06 0.443E-01
   -.149E-06 -.129E+00 0.188E+04   -.790E-07 0.139E+00 -.188E+04   -.564E-06 -.113E-01 -.119E+01   -.150E-06 0.375E-03 0.432E-01
   -.111E+00 0.643E-01 0.188E+04   0.120E+00 -.694E-01 -.188E+04   -.983E-02 0.567E-02 -.119E+01   0.324E-03 -.188E-03 0.432E-01
   0.111E+00 0.643E-01 0.188E+04   -.120E+00 -.694E-01 -.188E+04   0.983E-02 0.567E-02 -.119E+01   -.323E-03 -.187E-03 0.432E-01
   -.126E+01 0.726E+00 0.115E+03   0.130E+01 -.753E+00 -.116E+03   -.764E-01 0.441E-01 0.114E+01   0.257E-02 -.149E-02 0.875E-01
   0.126E+01 0.726E+00 0.115E+03   -.130E+01 -.753E+00 -.116E+03   0.764E-01 0.441E-01 0.114E+01   -.257E-02 -.149E-02 0.875E-01
   -.368E-05 -.219E-04 0.126E+03   0.252E-05 0.205E-04 -.125E+03   -.997E-07 0.161E-06 0.308E+00   0.117E-05 0.122E-05 0.890E-01
   0.874E-06 -.145E+01 0.115E+03   -.131E-05 0.151E+01 -.116E+03   -.624E-06 -.882E-01 0.114E+01   -.267E-06 0.297E-02 0.875E-01
   0.605E+02 0.349E+02 -.162E+04   -.626E+02 -.362E+02 0.162E+04   0.211E+01 0.122E+01 0.409E+00   0.436E-02 0.252E-02 0.352E-01
   -.605E+02 0.349E+02 -.162E+04   0.626E+02 -.362E+02 0.162E+04   -.211E+01 0.122E+01 0.409E+00   -.436E-02 0.252E-02 0.352E-01
   -.776E-05 -.699E+02 -.162E+04   0.749E-05 0.723E+02 0.162E+04   0.731E-06 -.244E+01 0.409E+00   -.178E-06 -.503E-02 0.352E-01
   0.144E-05 0.411E-04 -.166E+04   -.480E-05 -.422E-04 0.166E+04   0.361E-05 0.170E-05 0.925E+00   0.148E-05 -.711E-07 0.448E-01
   0.426E-05 -.512E-04 -.145E+04   -.206E-05 0.623E-04 0.148E+04   -.147E-06 -.861E-05 -.319E+02   -.257E-05 -.715E-06 -.756E-02
 -----------------------------------------------------------------------------------------------
   -.483E-05 0.812E-05 0.303E+02   -.215E-13 -.966E-14 0.205E-11   0.491E-05 -.817E-05 -.309E+02   -.705E-06 0.531E-06 0.668E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000000      0.000000     -1.045452
      4.15779      0.80017      8.00000        -0.000001     -0.000703     -1.092149
      2.77186      3.20067      8.00000        -0.000609      0.000351     -1.092150
      5.54372      3.20067      8.00000         0.000609      0.000352     -1.092145
      5.54372      1.60033     10.26321        -0.028057      0.016197      0.865234
      2.77186      1.60033     10.26321         0.028055      0.016198      0.865236
      6.92965      4.00083     10.26321        -0.000000     -0.000000      1.734282
      4.15779      4.00083     10.26321        -0.000001     -0.032397      0.865234
      8.25407      4.76549     12.67384         0.007318      0.004227      0.006593
      5.60522      4.76549     12.67384        -0.007316      0.004226      0.006593
      6.92965      2.47152     12.67384         0.000000     -0.008453      0.006595
      4.15779      2.40050     12.63223         0.000002      0.000000     -0.018048
      1.38593      0.80017     13.83974        -0.000000      0.000002     -0.009821
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.001053


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06723113 eV

  energy  without entropy=      -76.05337176  energy(sigma->0) =      -76.06030144
 d Force = 0.3387918E-04[ 0.250E-04, 0.428E-04]  d Energy = 0.3498397E-04-0.110E-05
 d Force =-0.5258235E+00[-0.525E+00,-0.526E+00]  d Ewald  =-0.5258235E+00-0.977E-08
 


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


    POTLOK:  cpu time      2.9660: real time      2.9668


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




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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     47.5527: real time     47.5865
 vacuum level on the upper side and lower side of the slab         5.701         5.776
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   546547. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      20057. kBytes
   fftplans                                :      77276. kBytes
   grid                                    :     204172. kBytes
   one-center                              :        404. kBytes
   wavefun                                 :     214638. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1498.777
                            User time (sec):     1487.774
                          System time (sec):       11.004
                         Elapsed time (sec):     1499.358
  
                   Maximum memory used (kb):     2085372.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      5451719
                          Major page faults:            0
                 Voluntary context switches:        42361
