 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  16:08:43
 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 = 1
   IBRION = 5
   ISIF = 2
   ISTART = 1
   ICHARG = 0
   LWAVE = .FALSE.
   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
   NFREE = 2
   POTIM = .015

 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
  velocities in cartesian coordinates


 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   1 2.77   4 2.77
                             2 2.77  12 2.86  11 2.91   9 2.91
   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   2 2.77   3 2.77
                             1 2.77  12 2.86  11 2.91  10 2.91
   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   2 2.77   3 2.77
                             4 2.77  11 2.85  10 2.85   9 2.85
   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   1 2.77   4 2.77
                             3 2.77  12 2.86  10 2.91   9 2.91
   9  0.993  0.993  0.617-  13 2.04  11 2.65  10 2.65  12 2.77  12 2.77   7 2.85  10 2.89  11 2.89
                             8 2.91   5 2.91
  10  0.515  0.993  0.617-  13 2.04  11 2.65   9 2.65  12 2.77  12 2.77   7 2.85   9 2.89  11 2.89
                             8 2.91   6 2.91
  11  0.993  0.515  0.617-  13 2.04  10 2.65   9 2.65  12 2.77  12 2.77   7 2.85   9 2.89  10 2.89
                             5 2.91   6 2.91
  12  0.500  0.500  0.615-  10 2.77   9 2.77  11 2.77  11 2.77   9 2.77  10 2.77   6 2.86   8 2.86
                             5 2.86
  13  0.167  0.167  0.674-  10 2.04   9 2.04  11 2.04
 

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
     0.992603369  0.992603351  0.617440065
     0.514793288  0.992603331  0.617440065
     0.992603317  0.514793334  0.617440057
     0.499999990  0.499999990  0.615413201
     0.166666681  0.166666672  0.674240353

  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
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      4 k-points in 1st BZ
 the following      4 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.25000000   1 t-inv F
  0.500000  0.000000  0.000000    0.25000000   2 t-inv F
  0.500000  0.500000  0.000000    0.25000000   3 t-inv F
  0.000000  0.500000  0.000000    0.25000000   4 t-inv F


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




 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 =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    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=  0     # 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    =    193    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    193    inner block; outer block 
   IBRION =      5    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    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  = 0.0150    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 = 0.42E+48 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        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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


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


 finite differences
   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


 
 old parameters found on file WAVECAR:
  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

 
 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
   0.99260337  0.99260335  0.61744006
   0.51479329  0.99260333  0.61744007
   0.99260332  0.51479333  0.61744006
   0.49999999  0.49999999  0.61541320
   0.16666668  0.16666667  0.67424035
 
 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
   8.25406845  4.76548858 12.67383787
   5.60522445  4.76548849 12.67383788
   6.92964637  2.47152274 12.67383770
   4.15778779  2.40049990 12.63223360
   1.38592938  0.80016667 13.83974480
 


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


 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      0.1213: real time      0.1214
 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

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges         30383 (set IRDMAX)


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


 initial charge from wavefunction
 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      0.1476: real time      0.1477
    SETDIJ:  cpu time      2.8569: real time      2.8575
     EDDAV:  cpu time      2.6723: real time      2.6730
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3463: real time      0.3463
    MIXING:  cpu time      0.1047: real time      0.1047
    --------------------------------------------
      LOOP:  cpu time      6.1286: real time      6.1301

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.7606999E+02  (-0.4620909E-03)
 number of electron     126.0000011 magnetization       0.5458578
 augmentation part       37.8279709 magnetization       0.3115600

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.016177 electrons x Angstroem
 Tr[quadrupol]      -640.761940

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000043 eV
 added-field ion interaction          0.144350 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55492E-01    rms(broyden)= 0.55492E-01
  rms(prec ) = 0.74208E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.57028479
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.83950162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58347812
  PAW double counting   =     11175.96304164   -10871.24743806
  entropy T*S    EENTRO =        -0.01145605
  eigenvalues    EBANDS =      -462.14842166
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06998534 eV

  energy without entropy =      -76.05852929  energy(sigma->0) =      -76.06425732


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




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


    POTLOK:  cpu time      0.1110: real time      0.1112
    SETDIJ:  cpu time      2.8618: real time      2.8623
     EDDAV:  cpu time      2.4234: real time      2.4237
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3158: real time      0.3158
    MIXING:  cpu time      0.1041: real time      0.1041
    --------------------------------------------
      LOOP:  cpu time      5.8169: real time      5.8179

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.1287960E+00  (-0.4656069E-01)
 number of electron     126.0000012 magnetization       0.5521524
 augmentation part       37.8161866 magnetization       0.0928443

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.045529 electrons x Angstroem
 Tr[quadrupol]      -640.733088

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000343 eV
 added-field ion interaction         -0.406254 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44815E+00    rms(broyden)= 0.44815E+00
  rms(prec ) = 0.56976E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1018
  0.1018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.01938058
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39526.02024627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.59398197
  PAW double counting   =     11176.93733871   -10872.22187772
  entropy T*S    EENTRO =        -0.03198590
  eigenvalues    EBANDS =      -461.53540019
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.19878132 eV

  energy without entropy =      -76.16679543  energy(sigma->0) =      -76.18278838


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




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


    POTLOK:  cpu time      0.1103: real time      0.1104
    SETDIJ:  cpu time      2.8430: real time      2.8435
     EDDAV:  cpu time      2.3803: real time      2.3806
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3050: real time      0.3050
    MIXING:  cpu time      0.1043: real time      0.1044
    --------------------------------------------
      LOOP:  cpu time      5.7437: real time      5.7447

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1277425E+00  (-0.2426273E-01)
 number of electron     126.0000011 magnetization       0.5518973
 augmentation part       37.8228152 magnetization       0.3040851

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.002579 electrons x Angstroem
 Tr[quadrupol]      -640.765341

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction          0.023010 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26582E-01    rms(broyden)= 0.26568E-01
  rms(prec ) = 0.31166E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2241
  0.3341  0.1141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.44898694
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39526.19296458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58497639
  PAW double counting   =     11176.54475394   -10871.81862996
  entropy T*S    EENTRO =        -0.01316982
  eigenvalues    EBANDS =      -461.68501919
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.07103879 eV

  energy without entropy =      -76.05786897  energy(sigma->0) =      -76.06445388


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




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


    POTLOK:  cpu time      0.1107: real time      0.1107
    SETDIJ:  cpu time      2.8558: real time      2.8563
     EDDAV:  cpu time      2.4150: real time      2.4153
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3056: real time      0.3057
    MIXING:  cpu time      0.1061: real time      0.1061
    --------------------------------------------
      LOOP:  cpu time      5.7940: real time      5.7949

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.3840484E-02  (-0.4992565E-03)
 number of electron     126.0000011 magnetization       0.5526429
 augmentation part       37.8248019 magnetization       0.2952233

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007071 electrons x Angstroem
 Tr[quadrupol]      -640.761003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063091 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11277E-01    rms(broyden)= 0.11275E-01
  rms(prec ) = 0.11777E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3016
  0.5248  0.1135  0.2666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48906102
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97032711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58389042
  PAW double counting   =     11176.37205967   -10871.65632434
  entropy T*S    EENTRO =        -0.01415253
  eigenvalues    EBANDS =      -461.93143294
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06719831 eV

  energy without entropy =      -76.05304578  energy(sigma->0) =      -76.06012204


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




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


    POTLOK:  cpu time      0.1104: real time      0.1105
    SETDIJ:  cpu time      2.8484: real time      2.8500
     EDDAV:  cpu time      2.3502: real time      2.3507
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3045: real time      0.3045
    MIXING:  cpu time      0.1066: real time      0.1067
    --------------------------------------------
      LOOP:  cpu time      5.7209: real time      5.7231

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1027493E-03  (-0.2901799E-04)
 number of electron     126.0000011 magnetization       0.5530255
 augmentation part       37.8245166 magnetization       0.2984914

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006345 electrons x Angstroem
 Tr[quadrupol]      -640.761595

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.056618 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47386E-02    rms(broyden)= 0.47383E-02
  rms(prec ) = 0.52902E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3784
  0.5798  0.5798  0.1141  0.2398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48258895
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97936359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58384636
  PAW double counting   =     11176.23821384   -10871.52212304
  entropy T*S    EENTRO =        -0.01410290
  eigenvalues    EBANDS =      -461.91618266
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06709556 eV

  energy without entropy =      -76.05299265  energy(sigma->0) =      -76.06004411


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




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


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.8501: real time      2.8509
     EDDAV:  cpu time      2.3892: real time      2.3897
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3056: real time      0.3056
    MIXING:  cpu time      0.1071: real time      0.1071
    --------------------------------------------
      LOOP:  cpu time      5.7651: real time      5.7665

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.2625840E-04  (-0.2130348E-05)
 number of electron     126.0000011 magnetization       0.5534387
 augmentation part       37.8249349 magnetization       0.2985668

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006426 electrons x Angstroem
 Tr[quadrupol]      -640.760978

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.057343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57007E-02    rms(broyden)= 0.57007E-02
  rms(prec ) = 0.63815E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4293
  0.7307  0.7307  0.1139  0.2536  0.3178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48331438
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.96073646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58424905
  PAW double counting   =     11176.18189939   -10871.46660952
  entropy T*S    EENTRO =        -0.01402772
  eigenvalues    EBANDS =      -461.93518591
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06706930 eV

  energy without entropy =      -76.05304158  energy(sigma->0) =      -76.06005544


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




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


    POTLOK:  cpu time      0.1107: real time      0.1108
    SETDIJ:  cpu time      2.8515: real time      2.8522
     EDDAV:  cpu time      2.3548: real time      2.3556
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3057: real time      0.3057
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      5.7222: real time      5.7239

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.9118645E-05  (-0.7362141E-06)
 number of electron     126.0000011 magnetization       0.5538012
 augmentation part       37.8248610 magnetization       0.2999140

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006426 electrons x Angstroem
 Tr[quadrupol]      -640.761504

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.057336 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41866E-02    rms(broyden)= 0.41866E-02
  rms(prec ) = 0.49494E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5516
  1.0332  1.0332  0.1140  0.2421  0.4437  0.4437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48330756
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97199164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58422775
  PAW double counting   =     11176.14861207   -10871.43334444
  entropy T*S    EENTRO =        -0.01404932
  eigenvalues    EBANDS =      -461.92384966
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06706018 eV

  energy without entropy =      -76.05301086  energy(sigma->0) =      -76.06003552


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




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


    POTLOK:  cpu time      0.1001: real time      0.1001
    SETDIJ:  cpu time      2.8567: real time      2.8576
     EDDAV:  cpu time      2.3298: real time      2.3306
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3058: real time      0.3060
    MIXING:  cpu time      0.0996: real time      0.0996
    --------------------------------------------
      LOOP:  cpu time      5.6928: real time      5.6948

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.3120731E-04  (-0.1041379E-05)
 number of electron     126.0000011 magnetization       0.5538678
 augmentation part       37.8249630 magnetization       0.3016502

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006829 electrons x Angstroem
 Tr[quadrupol]      -640.761580

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.060938 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14627E-02    rms(broyden)= 0.14626E-02
  rms(prec ) = 0.16616E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5967
  1.2164  1.2164  0.1140  0.5116  0.5116  0.2440  0.3631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48690782
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.96632051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58413113
  PAW double counting   =     11176.07493507   -10871.35955556
  entropy T*S    EENTRO =        -0.01391147
  eigenvalues    EBANDS =      -461.93330537
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06709139 eV

  energy without entropy =      -76.05317992  energy(sigma->0) =      -76.06013565


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




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


    POTLOK:  cpu time      0.1003: real time      0.1003
    SETDIJ:  cpu time      2.8617: real time      2.8627
     EDDAV:  cpu time      2.2734: real time      2.2738
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3069: real time      0.3069
    MIXING:  cpu time      0.1011: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time      5.6441: real time      5.6456

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.4176958E-04  (-0.4560270E-06)
 number of electron     126.0000011 magnetization       0.5536433
 augmentation part       37.8250601 magnetization       0.3021075

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006947 electrons x Angstroem
 Tr[quadrupol]      -640.761793

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.061987 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73264E-03    rms(broyden)= 0.73263E-03
  rms(prec ) = 0.77231E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  1.4136  1.4136  0.6326  0.6326  0.1140  0.2432  0.3920  0.3920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48795701
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97193881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58416580
  PAW double counting   =     11176.04084440   -10871.32556886
  entropy T*S    EENTRO =        -0.01388682
  eigenvalues    EBANDS =      -461.92873339
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06713316 eV

  energy without entropy =      -76.05324634  energy(sigma->0) =      -76.06018975


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




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


    POTLOK:  cpu time      0.1002: real time      0.1003
    SETDIJ:  cpu time      2.8644: real time      2.8651
     EDDAV:  cpu time      1.9939: real time      1.9949
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3106: real time      0.3107
    MIXING:  cpu time      0.1048: real time      0.1048
    --------------------------------------------
      LOOP:  cpu time      5.3746: real time      5.3765

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.5368563E-04  (-0.8939938E-07)
 number of electron     126.0000011 magnetization       0.5533655
 augmentation part       37.8250488 magnetization       0.3019718

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007016 electrons x Angstroem
 Tr[quadrupol]      -640.761658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.062603 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70353E-03    rms(broyden)= 0.70353E-03
  rms(prec ) = 0.72199E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7399
  1.7468  1.7468  0.7776  0.7776  0.1140  0.2435  0.4510  0.4510  0.3510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48857323
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97016081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58419520
  PAW double counting   =     11176.03770763   -10871.32233959
  entropy T*S    EENTRO =        -0.01385733
  eigenvalues    EBANDS =      -461.93133265
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06718684 eV

  energy without entropy =      -76.05332951  energy(sigma->0) =      -76.06025817


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




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


    POTLOK:  cpu time      0.1026: real time      0.1028
    SETDIJ:  cpu time      2.8584: real time      2.8594
     EDDAV:  cpu time      1.9289: real time      1.9295
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3070: real time      0.3070
    MIXING:  cpu time      0.1057: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time      5.3034: real time      5.3053

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.3481035E-04  (-0.1296343E-06)
 number of electron     126.0000011 magnetization       0.5531240
 augmentation part       37.8250129 magnetization       0.3019652

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007073 electrons x Angstroem
 Tr[quadrupol]      -640.761719

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65997E-03    rms(broyden)= 0.65997E-03
  rms(prec ) = 0.68799E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8250
  2.0946  2.0946  0.9028  0.9028  0.1140  0.5561  0.5561  0.2434  0.3926  0.3926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48908425
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97267932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58414222
  PAW double counting   =     11176.03094287   -10871.31546804
  entropy T*S    EENTRO =        -0.01384866
  eigenvalues    EBANDS =      -461.92942247
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06722165 eV

  energy without entropy =      -76.05337299  energy(sigma->0) =      -76.06029732


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




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


    POTLOK:  cpu time      0.1011: real time      0.1012
    SETDIJ:  cpu time      2.8618: real time      2.8624
     EDDAV:  cpu time      1.8885: real time      1.8891
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3107: real time      0.3107
    MIXING:  cpu time      0.1171: real time      0.1171
    --------------------------------------------
      LOOP:  cpu time      5.2800: real time      5.2813

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3842586E-05  (-0.5658585E-07)
 number of electron     126.0000011 magnetization       0.5527888
 augmentation part       37.8250295 magnetization       0.3018797

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007114 electrons x Angstroem
 Tr[quadrupol]      -640.761726

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063475 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46475E-03    rms(broyden)= 0.46475E-03
  rms(prec ) = 0.48612E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8865
  2.4340  2.4340  1.0163  1.0163  0.1140  0.6209  0.6209  0.2434  0.4402  0.4402
  0.3711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48944446
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97301522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58415618
  PAW double counting   =     11176.02057441   -10871.30510105
  entropy T*S    EENTRO =        -0.01384192
  eigenvalues    EBANDS =      -461.92946217
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06721781 eV

  energy without entropy =      -76.05337589  energy(sigma->0) =      -76.06029685


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




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


    POTLOK:  cpu time      0.1126: real time      0.1126
    SETDIJ:  cpu time      2.8578: real time      2.8585
     EDDAV:  cpu time      1.8934: real time      1.8939
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3060: real time      0.3062
    MIXING:  cpu time      0.1191: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time      5.2896: real time      5.2912

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.1033205E-04  (-0.2725138E-07)
 number of electron     126.0000011 magnetization       0.5522006
 augmentation part       37.8250338 magnetization       0.3015006

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007153 electrons x Angstroem
 Tr[quadrupol]      -640.761736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063824 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31905E-03    rms(broyden)= 0.31905E-03
  rms(prec ) = 0.32660E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9201
  2.6940  2.6940  1.1012  1.1012  0.1140  0.6886  0.6886  0.2434  0.4724  0.4724
  0.3855  0.3855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48979349
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97322894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58415859
  PAW double counting   =     11176.01744351   -10871.30196949
  entropy T*S    EENTRO =        -0.01383395
  eigenvalues    EBANDS =      -461.92959819
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06720748 eV

  energy without entropy =      -76.05337353  energy(sigma->0) =      -76.06029050


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




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


    POTLOK:  cpu time      0.1120: real time      0.1121
    SETDIJ:  cpu time      2.8512: real time      2.8521
     EDDAV:  cpu time      1.8721: real time      1.8724
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3067: real time      0.3068
    MIXING:  cpu time      0.1208: real time      0.1208
    --------------------------------------------
      LOOP:  cpu time      5.2636: real time      5.2650

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.8360199E-05  (-0.1280153E-07)
 number of electron     126.0000011 magnetization       0.5511245
 augmentation part       37.8250361 magnetization       0.3005872

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007195 electrons x Angstroem
 Tr[quadrupol]      -640.761743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064201 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24898E-03    rms(broyden)= 0.24897E-03
  rms(prec ) = 0.25347E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0008
  3.1494  3.1494  1.2500  1.2500  0.7762  0.7762  0.1140  0.2434  0.5468  0.5468
  0.3733  0.4175  0.4175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49017003
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97381643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58415382
  PAW double counting   =     11176.01997143   -10871.30449474
  entropy T*S    EENTRO =        -0.01382764
  eigenvalues    EBANDS =      -461.92938308
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06719912 eV

  energy without entropy =      -76.05337147  energy(sigma->0) =      -76.06028530


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




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


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.8499: real time      2.8506
     EDDAV:  cpu time      1.8320: real time      1.8325
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3096: real time      0.3097
    MIXING:  cpu time      0.1249: real time      0.1249
    --------------------------------------------
      LOOP:  cpu time      5.2296: real time      5.2311

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.8211646E-05  (-0.3556437E-07)
 number of electron     126.0000011 magnetization       0.5501606
 augmentation part       37.8250416 magnetization       0.2998864

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007237 electrons x Angstroem
 Tr[quadrupol]      -640.761714

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064578 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17667E-03    rms(broyden)= 0.17666E-03
  rms(prec ) = 0.18616E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1388
  3.9033  3.9033  1.4581  1.4581  0.9141  0.9141  0.1140  0.6497  0.6497  0.2434
  0.4873  0.4669  0.3906  0.3906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49054720
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97431705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58418283
  PAW double counting   =     11176.01851055   -10871.30303472
  entropy T*S    EENTRO =        -0.01382221
  eigenvalues    EBANDS =      -461.92928500
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06719091 eV

  energy without entropy =      -76.05336869  energy(sigma->0) =      -76.06027980


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




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


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.8513: real time      2.8524
     EDDAV:  cpu time      1.8603: real time      1.8607
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3055: real time      0.3056
    MIXING:  cpu time      0.1246: real time      0.1246
    --------------------------------------------
      LOOP:  cpu time      5.2536: real time      5.2553

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1628281E-04  (-0.2886845E-07)
 number of electron     126.0000011 magnetization       0.5495587
 augmentation part       37.8250392 magnetization       0.2995205

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007272 electrons x Angstroem
 Tr[quadrupol]      -640.761716

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80383E-04    rms(broyden)= 0.80375E-04
  rms(prec ) = 0.94228E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3189
  5.0955  5.0955  1.6647  1.6647  1.0395  1.0395  0.1140  0.7294  0.7294  0.2434
  0.5730  0.5730  0.3820  0.4094  0.4313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49085361
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97505001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58416978
  PAW double counting   =     11176.01439510   -10871.29891054
  entropy T*S    EENTRO =        -0.01381923
  eigenvalues    EBANDS =      -461.92887338
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06720719 eV

  energy without entropy =      -76.05338796  energy(sigma->0) =      -76.06029757


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




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


    POTLOK:  cpu time      0.1108: real time      0.1108
    SETDIJ:  cpu time      2.8551: real time      2.8561
     EDDAV:  cpu time      1.9535: real time      1.9546
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3280: real time      0.3282
    MIXING:  cpu time      0.1178: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      5.3661: real time      5.3685

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1776867E-04  (-0.1720004E-07)
 number of electron     126.0000011 magnetization       0.5494668
 augmentation part       37.8250445 magnetization       0.2995474

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007282 electrons x Angstroem
 Tr[quadrupol]      -640.761685

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064977 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44930E-04    rms(broyden)= 0.44925E-04
  rms(prec ) = 0.54687E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4710
  6.2798  6.2798  1.8160  1.8160  1.1558  1.1558  0.1140  0.8063  0.8063  0.2434
  0.6391  0.6391  0.5590  0.3828  0.4055  0.4374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49094597
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97437168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58415225
  PAW double counting   =     11176.00933487   -10871.29385507
  entropy T*S    EENTRO =        -0.01381452
  eigenvalues    EBANDS =      -461.92964429
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06722496 eV

  energy without entropy =      -76.05341044  energy(sigma->0) =      -76.06031770


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




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


    POTLOK:  cpu time      0.0898: real time      0.0898
    SETDIJ:  cpu time      2.8591: real time      2.8600
     EDDAV:  cpu time      1.9119: real time      1.9123
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3166: real time      0.3166
    MIXING:  cpu time      0.1181: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time      5.2962: real time      5.2976

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.4931797E-05  (-0.3766230E-08)
 number of electron     126.0000011 magnetization       0.5495096
 augmentation part       37.8250459 magnetization       0.2995989

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007276 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          0.064924 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23955E-04    rms(broyden)= 0.23955E-04
  rms(prec ) = 0.27819E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5224
  8.4274  5.0714  1.9505  1.9505  1.2189  1.2189  0.1140  0.9145  0.9145  0.2434
  0.7181  0.7181  0.5979  0.5979  0.3827  0.4059  0.4363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49089352
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97391400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58414761
  PAW double counting   =     11176.00794495   -10871.29246574
  entropy T*S    EENTRO =        -0.01381431
  eigenvalues    EBANDS =      -461.93004942
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06722989 eV

  energy without entropy =      -76.05341558  energy(sigma->0) =      -76.06032273


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




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


    POTLOK:  cpu time      0.0894: real time      0.0895
    SETDIJ:  cpu time      2.8577: real time      2.8586
     EDDAV:  cpu time      1.8510: real time      1.8514
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.7989: real time      4.8002

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.9744253E-06  (-0.7066437E-09)
 number of electron     126.0000011 magnetization       0.5495096
 augmentation part       37.8250459 magnetization       0.2995989

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007267 electrons x Angstroem
 Tr[quadrupol]      -640.761655

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064844 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49081360
  Ewald energy   TEWEN  =     30092.32902554
  -Hartree energ DENC   =    -39525.97354051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58414305
  PAW double counting   =     11176.00812416   -10871.29263999
  entropy T*S    EENTRO =        -0.01381461
  eigenvalues    EBANDS =      -461.93034407
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06723086 eV

  energy without entropy =      -76.05341625  energy(sigma->0) =      -76.06032356


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7764       2 -73.8098       3 -73.8098       4 -73.8098       5 -74.1267
       6 -74.1267       7 -74.3529       8 -74.1267       9 -74.3394      10 -74.3394
      11 -74.3394      12 -73.5236      13 -77.0375
 
 
 
 E-fermi :   0.0063     XC(G=0):  -5.4843     alpha+bet : -5.6401

 val. band max:       -0.0351651250   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0443850013   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0795501263
 Fermi energy:         0.0063243427

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6376      1.00000
      2      -9.2359      1.00000
      3      -7.7097      1.00000
      4      -7.2372      1.00000
      5      -7.0874      1.00000
      6      -7.0874      1.00000
      7      -6.8077      1.00000
      8      -6.6747      1.00000
      9      -6.6747      1.00000
     10      -6.6614      1.00000
     11      -6.2354      1.00000
     12      -6.2354      1.00000
     13      -6.2202      1.00000
     14      -5.8855      1.00000
     15      -5.8855      1.00000
     16      -5.8590      1.00000
     17      -5.4632      1.00000
     18      -5.4632      1.00000
     19      -4.5141      1.00000
     20      -4.3097      1.00000
     21      -4.1787      1.00000
     22      -4.1787      1.00000
     23      -3.9945      1.00000
     24      -3.9945      1.00000
     25      -3.9446      1.00000
     26      -3.7192      1.00000
     27      -3.7192      1.00000
     28      -3.3388      1.00000
     29      -3.3237      1.00000
     30      -3.3237      1.00000
     31      -3.2106      1.00000
     32      -3.2106      1.00000
     33      -2.9548      1.00000
     34      -2.8669      1.00000
     35      -2.8669      1.00000
     36      -2.7963      1.00000
     37      -2.4703      1.00000
     38      -2.4703      1.00000
     39      -2.3384      1.00000
     40      -1.7136      1.00000
     41      -1.5897      1.00000
     42      -1.5897      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      -0.5442      1.00000
     51      -0.4642      1.00000
     52      -0.4642      1.00000
     53      -0.4605      1.00000
     54      -0.2444      1.00000
     55      -0.2444      1.00000
     56      -0.2017      1.00000
     57      -0.0926      0.99742
     58      -0.0926      0.99742
     59      -0.0411      0.91018
     60      -0.0352      0.87970
     61      -0.0352      0.87970
     62       0.0859      0.01218
     63       0.3188      0.00000
     64       0.3188      0.00000
     65       0.3481      0.00000
     66       0.3900      0.00000
     67       0.3900      0.00000
     68       0.8530      0.00000
     69       1.3027      0.00000
     70       1.3027      0.00000
     71       1.6632      0.00000
     72       2.5830      0.00000
     73       2.5830      0.00000
     74       2.7237      0.00000
     75       2.7515      0.00000
     76       2.7515      0.00000
     77       4.2376      0.00000
     78       5.4521      0.00000
     79       5.8439      0.00000
     80       5.9249      0.00000
     81       5.9249      0.00000
     82       6.0285      0.00000
     83       6.2979      0.00000
     84       6.2979      0.00000
     85       6.5483      0.00000
     86       6.7802      0.00000
     87       7.3334      0.00000
     88       7.6842      0.00000
     89       7.6842      0.00000
     90       8.2760      0.00000
     91       8.6587      0.00000
     92       9.4599      0.00000
     93       9.7217      0.00000
     94       9.7217      0.00000
     95      10.6343      0.00000
     96      10.6343      0.00000
     97      10.8390      0.00000
     98      11.0986      0.00000
     99      11.0986      0.00000
    100      11.1102      0.00000
    101      11.2010      0.00000
    102      11.2010      0.00000
    103      11.2570      0.00000
    104      11.6010      0.00000
    105      12.0699      0.00000
    106      12.2152      0.00000
    107      12.2152      0.00000
    108      12.2968      0.00000
    109      12.5627      0.00000
    110      12.5627      0.00000
    111      12.6448      0.00000
    112      12.7607      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6066      1.00000
      2      -7.7823      1.00000
      3      -7.4072      1.00000
      4      -6.9584      1.00000
      5      -6.4400      1.00000
      6      -6.3181      1.00000
      7      -6.0684      1.00000
      8      -5.8821      1.00000
      9      -5.7369      1.00000
     10      -5.6212      1.00000
     11      -5.5874      1.00000
     12      -5.4656      1.00000
     13      -5.3560      1.00000
     14      -5.1179      1.00000
     15      -5.0867      1.00000
     16      -5.0668      1.00000
     17      -4.9585      1.00000
     18      -4.7502      1.00000
     19      -4.7347      1.00000
     20      -4.6643      1.00000
     21      -4.4029      1.00000
     22      -4.3217      1.00000
     23      -4.2803      1.00000
     24      -4.2206      1.00000
     25      -4.1912      1.00000
     26      -4.1802      1.00000
     27      -3.8464      1.00000
     28      -3.7649      1.00000
     29      -3.6426      1.00000
     30      -3.5922      1.00000
     31      -3.4148      1.00000
     32      -3.3190      1.00000
     33      -3.2419      1.00000
     34      -3.1291      1.00000
     35      -3.0980      1.00000
     36      -3.0763      1.00000
     37      -3.0049      1.00000
     38      -2.9020      1.00000
     39      -2.8632      1.00000
     40      -2.7493      1.00000
     41      -2.6122      1.00000
     42      -2.5601      1.00000
     43      -2.4885      1.00000
     44      -2.3274      1.00000
     45      -2.2348      1.00000
     46      -2.1729      1.00000
     47      -2.1049      1.00000
     48      -2.0277      1.00000
     49      -1.9023      1.00000
     50      -1.7908      1.00000
     51      -1.7512      1.00000
     52      -1.6583      1.00000
     53      -1.6332      1.00000
     54      -1.5547      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      -0.6584      1.00000
     61      -0.5906      1.00000
     62      -0.3462      1.00000
     63      -0.3025      1.00000
     64      -0.1439      0.99999
     65       0.0444      0.14084
     66       0.1758      0.00000
     67       0.3735      0.00000
     68       0.9690      0.00000
     69       1.7445      0.00000
     70       1.9397      0.00000
     71       2.0360      0.00000
     72       2.2454      0.00000
     73       3.1776      0.00000
     74       3.4825      0.00000
     75       4.6116      0.00000
     76       4.7998      0.00000
     77       5.2564      0.00000
     78       5.4712      0.00000
     79       6.7380      0.00000
     80       6.9025      0.00000
     81       7.3861      0.00000
     82       7.4607      0.00000
     83       7.5874      0.00000
     84       7.6421      0.00000
     85       7.8588      0.00000
     86       7.8860      0.00000
     87       7.9613      0.00000
     88       8.3609      0.00000
     89       8.3928      0.00000
     90       8.4874      0.00000
     91       9.5747      0.00000
     92       9.6539      0.00000
     93       9.7080      0.00000
     94       9.7219      0.00000
     95       9.7281      0.00000
     96       9.8377      0.00000
     97      10.1225      0.00000
     98      10.2382      0.00000
     99      10.5866      0.00000
    100      10.7716      0.00000
    101      11.0318      0.00000
    102      11.0907      0.00000
    103      11.5746      0.00000
    104      11.8074      0.00000
    105      11.9495      0.00000
    106      12.1354      0.00000
    107      12.5205      0.00000
    108      12.6096      0.00000
    109      12.7574      0.00000
    110      12.7844      0.00000
    111      12.9201      0.00000
    112      12.9749      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6066      1.00000
      2      -7.7823      1.00000
      3      -7.4072      1.00000
      4      -6.9584      1.00000
      5      -6.4400      1.00000
      6      -6.3181      1.00000
      7      -6.0684      1.00000
      8      -5.8821      1.00000
      9      -5.7369      1.00000
     10      -5.6212      1.00000
     11      -5.5874      1.00000
     12      -5.4656      1.00000
     13      -5.3560      1.00000
     14      -5.1179      1.00000
     15      -5.0867      1.00000
     16      -5.0668      1.00000
     17      -4.9585      1.00000
     18      -4.7502      1.00000
     19      -4.7347      1.00000
     20      -4.6643      1.00000
     21      -4.4029      1.00000
     22      -4.3217      1.00000
     23      -4.2803      1.00000
     24      -4.2206      1.00000
     25      -4.1912      1.00000
     26      -4.1802      1.00000
     27      -3.8464      1.00000
     28      -3.7649      1.00000
     29      -3.6426      1.00000
     30      -3.5922      1.00000
     31      -3.4148      1.00000
     32      -3.3190      1.00000
     33      -3.2419      1.00000
     34      -3.1291      1.00000
     35      -3.0980      1.00000
     36      -3.0763      1.00000
     37      -3.0049      1.00000
     38      -2.9020      1.00000
     39      -2.8632      1.00000
     40      -2.7493      1.00000
     41      -2.6122      1.00000
     42      -2.5601      1.00000
     43      -2.4885      1.00000
     44      -2.3274      1.00000
     45      -2.2348      1.00000
     46      -2.1729      1.00000
     47      -2.1049      1.00000
     48      -2.0277      1.00000
     49      -1.9023      1.00000
     50      -1.7908      1.00000
     51      -1.7512      1.00000
     52      -1.6583      1.00000
     53      -1.6332      1.00000
     54      -1.5547      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      -0.6584      1.00000
     61      -0.5906      1.00000
     62      -0.3462      1.00000
     63      -0.3025      1.00000
     64      -0.1439      0.99999
     65       0.0444      0.14085
     66       0.1758      0.00000
     67       0.3735      0.00000
     68       0.9690      0.00000
     69       1.7445      0.00000
     70       1.9397      0.00000
     71       2.0360      0.00000
     72       2.2454      0.00000
     73       3.1776      0.00000
     74       3.4825      0.00000
     75       4.6116      0.00000
     76       4.7998      0.00000
     77       5.2564      0.00000
     78       5.4712      0.00000
     79       6.7380      0.00000
     80       6.9025      0.00000
     81       7.3861      0.00000
     82       7.4607      0.00000
     83       7.5874      0.00000
     84       7.6421      0.00000
     85       7.8588      0.00000
     86       7.8860      0.00000
     87       7.9613      0.00000
     88       8.3609      0.00000
     89       8.3928      0.00000
     90       8.4874      0.00000
     91       9.5747      0.00000
     92       9.6539      0.00000
     93       9.7080      0.00000
     94       9.7219      0.00000
     95       9.7281      0.00000
     96       9.8377      0.00000
     97      10.1225      0.00000
     98      10.2382      0.00000
     99      10.5866      0.00000
    100      10.7716      0.00000
    101      11.0318      0.00000
    102      11.0906      0.00000
    103      11.5746      0.00000
    104      11.8074      0.00000
    105      11.9495      0.00000
    106      12.1354      0.00000
    107      12.5205      0.00000
    108      12.6096      0.00000
    109      12.7574      0.00000
    110      12.7844      0.00000
    111      12.9201      0.00000
    112      12.9749      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6066      1.00000
      2      -7.7823      1.00000
      3      -7.4072      1.00000
      4      -6.9584      1.00000
      5      -6.4400      1.00000
      6      -6.3181      1.00000
      7      -6.0684      1.00000
      8      -5.8821      1.00000
      9      -5.7369      1.00000
     10      -5.6212      1.00000
     11      -5.5874      1.00000
     12      -5.4656      1.00000
     13      -5.3560      1.00000
     14      -5.1179      1.00000
     15      -5.0867      1.00000
     16      -5.0668      1.00000
     17      -4.9585      1.00000
     18      -4.7502      1.00000
     19      -4.7347      1.00000
     20      -4.6643      1.00000
     21      -4.4029      1.00000
     22      -4.3217      1.00000
     23      -4.2803      1.00000
     24      -4.2206      1.00000
     25      -4.1912      1.00000
     26      -4.1802      1.00000
     27      -3.8464      1.00000
     28      -3.7649      1.00000
     29      -3.6426      1.00000
     30      -3.5922      1.00000
     31      -3.4148      1.00000
     32      -3.3190      1.00000
     33      -3.2419      1.00000
     34      -3.1291      1.00000
     35      -3.0980      1.00000
     36      -3.0763      1.00000
     37      -3.0049      1.00000
     38      -2.9020      1.00000
     39      -2.8632      1.00000
     40      -2.7493      1.00000
     41      -2.6122      1.00000
     42      -2.5601      1.00000
     43      -2.4885      1.00000
     44      -2.3274      1.00000
     45      -2.2348      1.00000
     46      -2.1729      1.00000
     47      -2.1049      1.00000
     48      -2.0277      1.00000
     49      -1.9023      1.00000
     50      -1.7908      1.00000
     51      -1.7512      1.00000
     52      -1.6583      1.00000
     53      -1.6332      1.00000
     54      -1.5547      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      -0.6584      1.00000
     61      -0.5906      1.00000
     62      -0.3462      1.00000
     63      -0.3025      1.00000
     64      -0.1439      0.99999
     65       0.0444      0.14084
     66       0.1758      0.00000
     67       0.3735      0.00000
     68       0.9690      0.00000
     69       1.7445      0.00000
     70       1.9397      0.00000
     71       2.0360      0.00000
     72       2.2454      0.00000
     73       3.1776      0.00000
     74       3.4825      0.00000
     75       4.6116      0.00000
     76       4.7998      0.00000
     77       5.2564      0.00000
     78       5.4712      0.00000
     79       6.7380      0.00000
     80       6.9025      0.00000
     81       7.3861      0.00000
     82       7.4607      0.00000
     83       7.5874      0.00000
     84       7.6421      0.00000
     85       7.8588      0.00000
     86       7.8860      0.00000
     87       7.9613      0.00000
     88       8.3609      0.00000
     89       8.3928      0.00000
     90       8.4874      0.00000
     91       9.5747      0.00000
     92       9.6539      0.00000
     93       9.7080      0.00000
     94       9.7219      0.00000
     95       9.7281      0.00000
     96       9.8377      0.00000
     97      10.1225      0.00000
     98      10.2382      0.00000
     99      10.5866      0.00000
    100      10.7716      0.00000
    101      11.0318      0.00000
    102      11.0907      0.00000
    103      11.5746      0.00000
    104      11.8074      0.00000
    105      11.9495      0.00000
    106      12.1354      0.00000
    107      12.5205      0.00000
    108      12.6096      0.00000
    109      12.7574      0.00000
    110      12.7844      0.00000
    111      12.9201      0.00000
    112      12.9749      0.00000
 Fermi energy:         0.0063243427

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6462      1.00000
      2      -9.2234      1.00000
      3      -7.7131      1.00000
      4      -7.2162      1.00000
      5      -7.0939      1.00000
      6      -7.0939      1.00000
      7      -6.8021      1.00000
      8      -6.6107      1.00000
      9      -6.6107      1.00000
     10      -6.5737      1.00000
     11      -6.2233      1.00000
     12      -6.2233      1.00000
     13      -6.2082      1.00000
     14      -5.8672      1.00000
     15      -5.8672      1.00000
     16      -5.8270      1.00000
     17      -5.4580      1.00000
     18      -5.4580      1.00000
     19      -4.5157      1.00000
     20      -4.2769      1.00000
     21      -4.1745      1.00000
     22      -4.1745      1.00000
     23      -3.9647      1.00000
     24      -3.9647      1.00000
     25      -3.9110      1.00000
     26      -3.6142      1.00000
     27      -3.6142      1.00000
     28      -3.3264      1.00000
     29      -3.2999      1.00000
     30      -3.2999      1.00000
     31      -3.2086      1.00000
     32      -3.2086      1.00000
     33      -2.9208      1.00000
     34      -2.8329      1.00000
     35      -2.8329      1.00000
     36      -2.7940      1.00000
     37      -2.4657      1.00000
     38      -2.4657      1.00000
     39      -2.3361      1.00000
     40      -1.7150      1.00000
     41      -1.5562      1.00000
     42      -1.5562      1.00000
     43      -1.3977      1.00000
     44      -1.3977      1.00000
     45      -1.1876      1.00000
     46      -1.1876      1.00000
     47      -1.0122      1.00000
     48      -0.7187      1.00000
     49      -0.7187      1.00000
     50      -0.5367      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      -0.0756      0.98974
     58      -0.0756      0.98974
     59      -0.0399      0.90450
     60       0.1161      0.00095
     61       0.1161      0.00095
     62       0.1502      0.00002
     63       0.3259      0.00000
     64       0.3259      0.00000
     65       0.3718      0.00000
     66       0.4145      0.00000
     67       0.4145      0.00000
     68       0.8529      0.00000
     69       1.3021      0.00000
     70       1.3021      0.00000
     71       1.6820      0.00000
     72       2.5942      0.00000
     73       2.5942      0.00000
     74       2.7478      0.00000
     75       2.7905      0.00000
     76       2.7905      0.00000
     77       4.2518      0.00000
     78       5.4638      0.00000
     79       5.8506      0.00000
     80       5.9443      0.00000
     81       5.9443      0.00000
     82       6.0388      0.00000
     83       6.3134      0.00000
     84       6.3134      0.00000
     85       6.5837      0.00000
     86       6.8209      0.00000
     87       7.3394      0.00000
     88       7.6986      0.00000
     89       7.6986      0.00000
     90       8.2914      0.00000
     91       8.6778      0.00000
     92       9.4655      0.00000
     93       9.7261      0.00000
     94       9.7261      0.00000
     95      10.6449      0.00000
     96      10.6449      0.00000
     97      10.8564      0.00000
     98      11.1024      0.00000
     99      11.1024      0.00000
    100      11.1170      0.00000
    101      11.1985      0.00000
    102      11.1985      0.00000
    103      11.2601      0.00000
    104      11.6123      0.00000
    105      12.0940      0.00000
    106      12.2291      0.00000
    107      12.2291      0.00000
    108      12.3080      0.00000
    109      12.5906      0.00000
    110      12.5906      0.00000
    111      12.6705      0.00000
    112      12.7694      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6152      1.00000
      2      -7.7794      1.00000
      3      -7.3941      1.00000
      4      -6.9473      1.00000
      5      -6.4464      1.00000
      6      -6.3172      1.00000
      7      -6.0589      1.00000
      8      -5.8572      1.00000
      9      -5.7016      1.00000
     10      -5.6054      1.00000
     11      -5.5621      1.00000
     12      -5.4492      1.00000
     13      -5.3316      1.00000
     14      -5.0588      1.00000
     15      -5.0464      1.00000
     16      -4.9911      1.00000
     17      -4.9389      1.00000
     18      -4.7354      1.00000
     19      -4.7170      1.00000
     20      -4.6513      1.00000
     21      -4.3824      1.00000
     22      -4.2667      1.00000
     23      -4.2298      1.00000
     24      -4.1921      1.00000
     25      -4.1697      1.00000
     26      -4.1463      1.00000
     27      -3.8188      1.00000
     28      -3.7433      1.00000
     29      -3.6448      1.00000
     30      -3.5773      1.00000
     31      -3.3936      1.00000
     32      -3.3083      1.00000
     33      -3.2327      1.00000
     34      -3.1249      1.00000
     35      -3.0771      1.00000
     36      -3.0576      1.00000
     37      -2.9943      1.00000
     38      -2.8826      1.00000
     39      -2.8465      1.00000
     40      -2.7349      1.00000
     41      -2.5683      1.00000
     42      -2.5190      1.00000
     43      -2.4741      1.00000
     44      -2.2736      1.00000
     45      -2.1409      1.00000
     46      -2.1363      1.00000
     47      -2.0801      1.00000
     48      -2.0018      1.00000
     49      -1.8769      1.00000
     50      -1.7762      1.00000
     51      -1.7303      1.00000
     52      -1.6479      1.00000
     53      -1.6063      1.00000
     54      -1.5390      1.00000
     55      -1.2235      1.00000
     56      -1.0781      1.00000
     57      -1.0569      1.00000
     58      -0.8983      1.00000
     59      -0.7212      1.00000
     60      -0.6344      1.00000
     61      -0.5641      1.00000
     62      -0.3189      1.00000
     63      -0.2815      1.00000
     64      -0.1117      0.99958
     65       0.0964      0.00541
     66       0.2402      0.00000
     67       0.3726      0.00000
     68       0.9704      0.00000
     69       1.7657      0.00000
     70       1.9481      0.00000
     71       2.0823      0.00000
     72       2.2872      0.00000
     73       3.1828      0.00000
     74       3.4925      0.00000
     75       4.6197      0.00000
     76       4.8115      0.00000
     77       5.2710      0.00000
     78       5.4802      0.00000
     79       6.7456      0.00000
     80       6.9106      0.00000
     81       7.4098      0.00000
     82       7.4854      0.00000
     83       7.5897      0.00000
     84       7.6506      0.00000
     85       7.8716      0.00000
     86       7.9244      0.00000
     87       7.9904      0.00000
     88       8.3741      0.00000
     89       8.3957      0.00000
     90       8.5004      0.00000
     91       9.5841      0.00000
     92       9.6718      0.00000
     93       9.7216      0.00000
     94       9.7278      0.00000
     95       9.7367      0.00000
     96       9.8579      0.00000
     97      10.1339      0.00000
     98      10.2502      0.00000
     99      10.5887      0.00000
    100      10.7791      0.00000
    101      11.0686      0.00000
    102      11.1261      0.00000
    103      11.5785      0.00000
    104      11.8192      0.00000
    105      11.9680      0.00000
    106      12.1562      0.00000
    107      12.5327      0.00000
    108      12.6277      0.00000
    109      12.7765      0.00000
    110      12.8060      0.00000
    111      12.9336      0.00000
    112      12.9880      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6152      1.00000
      2      -7.7794      1.00000
      3      -7.3941      1.00000
      4      -6.9473      1.00000
      5      -6.4464      1.00000
      6      -6.3172      1.00000
      7      -6.0589      1.00000
      8      -5.8572      1.00000
      9      -5.7016      1.00000
     10      -5.6054      1.00000
     11      -5.5621      1.00000
     12      -5.4492      1.00000
     13      -5.3316      1.00000
     14      -5.0588      1.00000
     15      -5.0464      1.00000
     16      -4.9911      1.00000
     17      -4.9389      1.00000
     18      -4.7354      1.00000
     19      -4.7170      1.00000
     20      -4.6513      1.00000
     21      -4.3824      1.00000
     22      -4.2667      1.00000
     23      -4.2298      1.00000
     24      -4.1921      1.00000
     25      -4.1697      1.00000
     26      -4.1463      1.00000
     27      -3.8188      1.00000
     28      -3.7433      1.00000
     29      -3.6448      1.00000
     30      -3.5773      1.00000
     31      -3.3936      1.00000
     32      -3.3083      1.00000
     33      -3.2327      1.00000
     34      -3.1249      1.00000
     35      -3.0771      1.00000
     36      -3.0576      1.00000
     37      -2.9943      1.00000
     38      -2.8826      1.00000
     39      -2.8465      1.00000
     40      -2.7349      1.00000
     41      -2.5683      1.00000
     42      -2.5190      1.00000
     43      -2.4741      1.00000
     44      -2.2736      1.00000
     45      -2.1409      1.00000
     46      -2.1363      1.00000
     47      -2.0801      1.00000
     48      -2.0018      1.00000
     49      -1.8769      1.00000
     50      -1.7762      1.00000
     51      -1.7303      1.00000
     52      -1.6479      1.00000
     53      -1.6063      1.00000
     54      -1.5390      1.00000
     55      -1.2235      1.00000
     56      -1.0781      1.00000
     57      -1.0569      1.00000
     58      -0.8983      1.00000
     59      -0.7212      1.00000
     60      -0.6344      1.00000
     61      -0.5641      1.00000
     62      -0.3189      1.00000
     63      -0.2815      1.00000
     64      -0.1117      0.99958
     65       0.0964      0.00541
     66       0.2402      0.00000
     67       0.3726      0.00000
     68       0.9704      0.00000
     69       1.7657      0.00000
     70       1.9481      0.00000
     71       2.0823      0.00000
     72       2.2872      0.00000
     73       3.1828      0.00000
     74       3.4925      0.00000
     75       4.6197      0.00000
     76       4.8115      0.00000
     77       5.2710      0.00000
     78       5.4802      0.00000
     79       6.7456      0.00000
     80       6.9106      0.00000
     81       7.4098      0.00000
     82       7.4854      0.00000
     83       7.5898      0.00000
     84       7.6506      0.00000
     85       7.8716      0.00000
     86       7.9244      0.00000
     87       7.9904      0.00000
     88       8.3741      0.00000
     89       8.3957      0.00000
     90       8.5004      0.00000
     91       9.5841      0.00000
     92       9.6718      0.00000
     93       9.7216      0.00000
     94       9.7278      0.00000
     95       9.7367      0.00000
     96       9.8579      0.00000
     97      10.1339      0.00000
     98      10.2502      0.00000
     99      10.5887      0.00000
    100      10.7791      0.00000
    101      11.0686      0.00000
    102      11.1261      0.00000
    103      11.5785      0.00000
    104      11.8192      0.00000
    105      11.9680      0.00000
    106      12.1562      0.00000
    107      12.5327      0.00000
    108      12.6277      0.00000
    109      12.7765      0.00000
    110      12.8060      0.00000
    111      12.9336      0.00000
    112      12.9880      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6152      1.00000
      2      -7.7794      1.00000
      3      -7.3941      1.00000
      4      -6.9473      1.00000
      5      -6.4464      1.00000
      6      -6.3172      1.00000
      7      -6.0589      1.00000
      8      -5.8572      1.00000
      9      -5.7016      1.00000
     10      -5.6054      1.00000
     11      -5.5621      1.00000
     12      -5.4492      1.00000
     13      -5.3316      1.00000
     14      -5.0588      1.00000
     15      -5.0464      1.00000
     16      -4.9911      1.00000
     17      -4.9389      1.00000
     18      -4.7354      1.00000
     19      -4.7170      1.00000
     20      -4.6513      1.00000
     21      -4.3824      1.00000
     22      -4.2667      1.00000
     23      -4.2298      1.00000
     24      -4.1921      1.00000
     25      -4.1697      1.00000
     26      -4.1463      1.00000
     27      -3.8188      1.00000
     28      -3.7433      1.00000
     29      -3.6448      1.00000
     30      -3.5773      1.00000
     31      -3.3936      1.00000
     32      -3.3083      1.00000
     33      -3.2327      1.00000
     34      -3.1249      1.00000
     35      -3.0771      1.00000
     36      -3.0576      1.00000
     37      -2.9943      1.00000
     38      -2.8826      1.00000
     39      -2.8465      1.00000
     40      -2.7349      1.00000
     41      -2.5683      1.00000
     42      -2.5190      1.00000
     43      -2.4741      1.00000
     44      -2.2736      1.00000
     45      -2.1409      1.00000
     46      -2.1363      1.00000
     47      -2.0801      1.00000
     48      -2.0018      1.00000
     49      -1.8769      1.00000
     50      -1.7762      1.00000
     51      -1.7303      1.00000
     52      -1.6479      1.00000
     53      -1.6063      1.00000
     54      -1.5390      1.00000
     55      -1.2235      1.00000
     56      -1.0781      1.00000
     57      -1.0569      1.00000
     58      -0.8983      1.00000
     59      -0.7212      1.00000
     60      -0.6344      1.00000
     61      -0.5641      1.00000
     62      -0.3189      1.00000
     63      -0.2815      1.00000
     64      -0.1117      0.99958
     65       0.0964      0.00541
     66       0.2402      0.00000
     67       0.3726      0.00000
     68       0.9704      0.00000
     69       1.7657      0.00000
     70       1.9481      0.00000
     71       2.0823      0.00000
     72       2.2872      0.00000
     73       3.1828      0.00000
     74       3.4925      0.00000
     75       4.6197      0.00000
     76       4.8115      0.00000
     77       5.2710      0.00000
     78       5.4802      0.00000
     79       6.7456      0.00000
     80       6.9106      0.00000
     81       7.4098      0.00000
     82       7.4854      0.00000
     83       7.5897      0.00000
     84       7.6506      0.00000
     85       7.8716      0.00000
     86       7.9244      0.00000
     87       7.9904      0.00000
     88       8.3741      0.00000
     89       8.3957      0.00000
     90       8.5004      0.00000
     91       9.5841      0.00000
     92       9.6718      0.00000
     93       9.7216      0.00000
     94       9.7278      0.00000
     95       9.7367      0.00000
     96       9.8579      0.00000
     97      10.1339      0.00000
     98      10.2502      0.00000
     99      10.5887      0.00000
    100      10.7791      0.00000
    101      11.0686      0.00000
    102      11.1261      0.00000
    103      11.5785      0.00000
    104      11.8192      0.00000
    105      11.9680      0.00000
    106      12.1562      0.00000
    107      12.5327      0.00000
    108      12.6277      0.00000
    109      12.7765      0.00000
    110      12.8060      0.00000
    111      12.9336      0.00000
    112      12.9880      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  -6.508  -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  -6.698  -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  -6.523  -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  -6.608
 -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  -6.624  -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  -6.624  -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   4.422  -0.000   0.000  -0.000   0.000  -2.878  -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   0.077   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   1.027  -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)        -0.020        -0.008
    CHARGE:  cpu time      0.3580: real time      0.3580
    FORLOC:  cpu time      0.0131: real time      0.0131
    FORNL :  cpu time      2.7197: real time      2.7201
    STRESS:  cpu time      4.3391: real time      4.3396
    FORCOR:  cpu time      0.0640: real time      0.0640
    FORHAR:  cpu time      0.0107: real time      0.0106
    MIXING:  cpu time      0.1327: real time      0.1327
    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 38883.69719 38883.69719-38241.42344    -0.00001     0.00002     0.00000
  E(xc)    -560.23244  -560.23244  -566.16562     0.00000     0.00000    -0.00000
  Local  -78059.93089-78059.93086 79731.29937     0.00000    -0.00007    -0.00001
  n-local    30.27237    30.27237    33.05478     0.00000     0.00000    -0.00000
  augment   623.92878   623.92874   663.66237     0.00003    -0.00000     0.00000
  Kinetic  1841.22843  1841.22844  1947.02418    -0.00001    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.29415   -13.29414     9.56049    -0.00001     0.00000     0.00000
  in kB     -38.98747   -38.98745    28.03785    -0.00002     0.00001     0.00000
  external pressure =      -16.65 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
 -----------------------------------------------------------------------------------------------
   -.888E-05 -.886E-06 0.188E+04   0.884E-07 -.264E-06 -.188E+04   -.282E-06 -.132E-06 -.132E+01   0.892E-05 0.126E-05 0.398E-03
   0.849E-05 -.128E+00 0.188E+04   -.790E-07 0.139E+00 -.188E+04   0.272E-06 -.113E-01 -.119E+01   -.873E-05 -.221E-04 0.415E-03
   -.111E+00 0.641E-01 0.188E+04   0.120E+00 -.694E-01 -.188E+04   -.982E-02 0.567E-02 -.119E+01   -.202E-04 0.543E-05 0.418E-03
   0.111E+00 0.641E-01 0.188E+04   -.120E+00 -.694E-01 -.188E+04   0.982E-02 0.567E-02 -.119E+01   0.202E-04 0.155E-04 0.407E-03
   -.126E+01 0.725E+00 0.115E+03   0.130E+01 -.753E+00 -.116E+03   -.765E-01 0.442E-01 0.114E+01   -.138E-05 0.538E-05 0.857E-03
   0.126E+01 0.725E+00 0.115E+03   -.130E+01 -.753E+00 -.116E+03   0.765E-01 0.442E-01 0.114E+01   0.135E-05 0.164E-05 0.861E-03
   0.517E-06 -.178E-04 0.126E+03   0.252E-05 0.205E-04 -.125E+03   -.611E-07 0.147E-06 0.309E+00   -.322E-05 -.272E-05 0.863E-03
   -.180E-05 -.145E+01 0.115E+03   -.131E-05 0.151E+01 -.116E+03   -.111E-06 -.883E-01 0.114E+01   0.323E-05 -.430E-05 0.857E-03
   0.605E+02 0.349E+02 -.162E+04   -.626E+02 -.362E+02 0.162E+04   0.212E+01 0.122E+01 0.408E+00   -.840E-05 -.774E-05 0.430E-03
   -.605E+02 0.349E+02 -.162E+04   0.626E+02 -.362E+02 0.162E+04   -.212E+01 0.122E+01 0.408E+00   0.777E-05 0.550E-06 0.421E-03
   -.152E-04 -.699E+02 -.162E+04   0.749E-05 0.723E+02 0.162E+04   0.455E-06 -.244E+01 0.408E+00   0.689E-05 0.849E-05 0.424E-03
   0.125E-04 0.434E-04 -.166E+04   -.480E-05 -.422E-04 0.166E+04   -.238E-06 -.592E-06 0.925E+00   -.758E-05 -.988E-06 0.440E-03
   0.918E-06 -.506E-04 -.145E+04   -.206E-05 0.623E-04 0.148E+04   0.746E-08 -.859E-05 -.319E+02   0.102E-05 -.137E-05 -.498E-04
 -----------------------------------------------------------------------------------------------
   -.200E-05 0.124E-04 0.309E+02   -.817E-14 0.624E-14 -.909E-12   0.102E-05 -.121E-04 -.309E+02   -.156E-06 -.102E-05 0.674E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.000000      0.000000     -1.045173
      4.15779      0.80017      8.00000         0.000000     -0.000751     -1.091789
      2.77186      3.20067      8.00000        -0.000650      0.000376     -1.091789
      5.54372      3.20067      8.00000         0.000650      0.000376     -1.091788
      5.54372      1.60033     10.26321        -0.027953      0.016139      0.865024
      2.77186      1.60033     10.26321         0.027954      0.016139      0.865024
      6.92965      4.00083     10.26321        -0.000000      0.000000      1.734083
      4.15779      4.00083     10.26321         0.000000     -0.032278      0.865024
      8.25407      4.76549     12.67384         0.007159      0.004135      0.006161
      5.60522      4.76549     12.67384        -0.007158      0.004134      0.006162
      6.92965      2.47152     12.67384        -0.000000     -0.008270      0.006164
      4.15779      2.40050     12.63223        -0.000000     -0.000000     -0.017720
      1.38593      0.80017     13.83974        -0.000000      0.000002     -0.009383
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000154


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06723086 eV

  energy  without entropy=      -76.05341625  energy(sigma->0) =      -76.06032356
 


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


    POTLOK:  cpu time      2.9919: real time      2.9931


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


 Finite differences:
   Step               POTIM =    1.4999999999999999E-002
   Degrees of freedom DOF   =             3
      MLFF:  cpu time      0.0007: real time      0.0015
    WAVPRE:  cpu time      0.2888: real time      0.2891
    FEWALD:  cpu time      0.0100: real time      0.0100
    ORTHCH:  cpu time      0.3193: real time      0.3193
     LOOP+:  cpu time    118.6725: real time    118.7061


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




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


    POTLOK:  cpu time      0.0906: real time      0.0907
    SETDIJ:  cpu time      2.8475: real time      2.8482
     EDDAV:  cpu time      2.2216: real time      2.2221
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3225: real time      0.3227
    MIXING:  cpu time      0.0941: real time      0.0941
    --------------------------------------------
      LOOP:  cpu time      5.5772: real time      5.5788

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2428420E-02  (-0.1179924E+00)
 number of electron     126.0000013 magnetization       0.5495688
 augmentation part       37.8251387 magnetization       0.2994873

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007262 electrons x Angstroem
 Tr[quadrupol]      -640.929304

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064798 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32371E-01    rms(broyden)= 0.32364E-01
  rms(prec ) = 0.32731E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49076764
  Ewald energy   TEWEN  =     30092.34273946
  -Hartree energ DENC   =    -39525.98037674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58420949
  PAW double counting   =     11176.00810100   -10871.29261432
  entropy T*S    EENTRO =        -0.01383621
  eigenvalues    EBANDS =      -461.93479373
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06480147 eV

  energy without entropy =      -76.05096526  energy(sigma->0) =      -76.05788336


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




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


    POTLOK:  cpu time      0.0895: real time      0.0896
    SETDIJ:  cpu time      2.8436: real time      2.8443
     EDDAV:  cpu time      2.3244: real time      2.3248
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3040: real time      0.3040
    MIXING:  cpu time      0.1038: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time      5.6660: real time      5.6672

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1707312E-02  (-0.1827867E-02)
 number of electron     126.0000013 magnetization       0.5496159
 augmentation part       37.8251052 magnetization       0.2995131

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007276 electrons x Angstroem
 Tr[quadrupol]      -640.929256

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064922 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25463E-01    rms(broyden)= 0.25462E-01
  rms(prec ) = 0.25899E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9318
  0.9318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49089135
  Ewald energy   TEWEN  =     30092.34273946
  -Hartree energ DENC   =    -39525.97307294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58384242
  PAW double counting   =     11176.14314600   -10871.42822789
  entropy T*S    EENTRO =        -0.01383873
  eigenvalues    EBANDS =      -461.94299041
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06650878 eV

  energy without entropy =      -76.05267005  energy(sigma->0) =      -76.05958942


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




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


    POTLOK:  cpu time      0.1122: real time      0.1122
    SETDIJ:  cpu time      2.8436: real time      2.8442
     EDDAV:  cpu time      2.3926: real time      2.3933
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3078: real time      0.3078
    MIXING:  cpu time      0.1052: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time      5.7622: real time      5.7636

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.3663995E-04  (-0.1050942E-03)
 number of electron     126.0000013 magnetization       0.5497681
 augmentation part       37.8252021 magnetization       0.2993364

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007130 electrons x Angstroem
 Tr[quadrupol]      -640.928961

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063625 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10243E-01    rms(broyden)= 0.10242E-01
  rms(prec ) = 0.11241E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0674
  1.5867  0.5481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48959451
  Ewald energy   TEWEN  =     30092.34273946
  -Hartree energ DENC   =    -39525.97603577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58444645
  PAW double counting   =     11176.14560633   -10871.43080833
  entropy T*S    EENTRO =        -0.01386067
  eigenvalues    EBANDS =      -461.93915608
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06647214 eV

  energy without entropy =      -76.05261147  energy(sigma->0) =      -76.05954181


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




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


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.8418: real time      2.8426
     EDDAV:  cpu time      2.3599: real time      2.3610
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3045: real time      0.3046
    MIXING:  cpu time      0.1049: real time      0.1049
    --------------------------------------------
      LOOP:  cpu time      5.7231: real time      5.7251

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.7471555E-04  (-0.5979886E-04)
 number of electron     126.0000013 magnetization       0.5494848
 augmentation part       37.8252023 magnetization       0.3015981

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007928 electrons x Angstroem
 Tr[quadrupol]      -640.929848

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.070741 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11148E-01    rms(broyden)= 0.11148E-01
  rms(prec ) = 0.12243E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9944
  1.8803  0.7343  0.3687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49670832
  Ewald energy   TEWEN  =     30092.34273946
  -Hartree energ DENC   =    -39525.99073524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58433854
  PAW double counting   =     11176.16837714   -10871.45313524
  entropy T*S    EENTRO =        -0.01363617
  eigenvalues    EBANDS =      -461.93205619
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06639742 eV

  energy without entropy =      -76.05276126  energy(sigma->0) =      -76.05957934


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




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


    POTLOK:  cpu time      0.1111: real time      0.1111
    SETDIJ:  cpu time      2.8431: real time      2.8440
     EDDAV:  cpu time      2.2812: real time      2.2822
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3036: real time      0.3036
    MIXING:  cpu time      0.1063: real time      0.1063
    --------------------------------------------
      LOOP:  cpu time      5.6460: real time      5.6480

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2274102E-03  (-0.1210320E-03)
 number of electron     126.0000013 magnetization       0.5498364
 augmentation part       37.8242146 magnetization       0.2905854

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005058 electrons x Angstroem
 Tr[quadrupol]      -640.927525

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.045137 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24367E-01    rms(broyden)= 0.24367E-01
  rms(prec ) = 0.29382E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9701
  2.3775  0.9554  0.4333  0.1141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.47111062
  Ewald energy   TEWEN  =     30092.34273946
  -Hartree energ DENC   =    -39525.97185855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58476504
  PAW double counting   =     11176.20128154   -10871.48608040
  entropy T*S    EENTRO =        -0.01462594
  eigenvalues    EBANDS =      -461.92495856
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06662483 eV

  energy without entropy =      -76.05199889  energy(sigma->0) =      -76.05931186


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




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


    POTLOK:  cpu time      0.1126: real time      0.1127
    SETDIJ:  cpu time      2.8408: real time      2.8418
     EDDAV:  cpu time      2.2737: real time      2.2744
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3049: real time      0.3049
    MIXING:  cpu time      0.1071: real time      0.1071
    --------------------------------------------
      LOOP:  cpu time      5.6400: real time      5.6418

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.2669110E-03  (-0.8872673E-04)
 number of electron     126.0000013 magnetization       0.5498205
 augmentation part       37.8249249 magnetization       0.3002208

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007174 electrons x Angstroem
 Tr[quadrupol]      -640.929460

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19120E-02    rms(broyden)= 0.19116E-02
  rms(prec ) = 0.20065E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8726
  2.4082  0.9397  0.4513  0.4513  0.1126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48998476
  Ewald energy   TEWEN  =     30092.34273946
  -Hartree energ DENC   =    -39525.99130087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58437413
  PAW double counting   =     11176.16456827   -10871.44895880
  entropy T*S    EENTRO =        -0.01377204
  eigenvalues    EBANDS =      -461.92499481
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06635792 eV

  energy without entropy =      -76.05258589  energy(sigma->0) =      -76.05947191


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




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


    POTLOK:  cpu time      0.1122: real time      0.1123
    SETDIJ:  cpu time      2.8488: real time      2.8495
     EDDAV:  cpu time      2.3595: real time      2.3600
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3045: real time      0.3045
    MIXING:  cpu time      0.0979: real time      0.0979
    --------------------------------------------
      LOOP:  cpu time      5.7236: real time      5.7250

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.9995107E-05  (-0.2402968E-05)
 number of electron     126.0000013 magnetization       0.5498498
 augmentation part       37.8251222 magnetization       0.2998020

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007436 electrons x Angstroem
 Tr[quadrupol]      -640.929236

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.066355 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12141E-02    rms(broyden)= 0.12140E-02
  rms(prec ) = 0.14817E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8577
  2.4323  0.9450  0.9450  0.4408  0.1139  0.2693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49232362
  Ewald energy   TEWEN  =     30092.34273946
  -Hartree energ DENC   =    -39525.97999493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58433334
  PAW double counting   =     11176.16213743   -10871.44704337
  entropy T*S    EENTRO =        -0.01381040
  eigenvalues    EBANDS =      -461.93803504
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06634793 eV

  energy without entropy =      -76.05253753  energy(sigma->0) =      -76.05944273


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




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


    POTLOK:  cpu time      0.1004: real time      0.1005
    SETDIJ:  cpu time      2.8466: real time      2.8473
     EDDAV:  cpu time      1.8925: real time      1.8929
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3038: real time      0.3038
    MIXING:  cpu time      0.0997: real time      0.0998
    --------------------------------------------
      LOOP:  cpu time      5.2438: real time      5.2450

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.1168119E-05  (-0.2965981E-06)
 number of electron     126.0000013 magnetization       0.5498685
 augmentation part       37.8250582 magnetization       0.2996486

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007196 electrons x Angstroem
 Tr[quadrupol]      -640.929305

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064211 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65076E-03    rms(broyden)= 0.65076E-03
  rms(prec ) = 0.72956E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9151
  2.4728  1.5406  1.0761  0.5087  0.4397  0.1140  0.2540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49018017
  Ewald energy   TEWEN  =     30092.34273946
  -Hartree energ DENC   =    -39525.98538284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58441351
  PAW double counting   =     11176.16093367   -10871.44584588
  entropy T*S    EENTRO =        -0.01385578
  eigenvalues    EBANDS =      -461.93053102
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06634676 eV

  energy without entropy =      -76.05249098  energy(sigma->0) =      -76.05941887


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




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


    POTLOK:  cpu time      0.1007: real time      0.1007
    SETDIJ:  cpu time      2.8486: real time      2.8493
     EDDAV:  cpu time      1.9577: real time      1.9582
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.9078: real time      4.9091

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.1255830E-07  (-0.9406907E-07)
 number of electron     126.0000013 magnetization       0.5498685
 augmentation part       37.8250582 magnetization       0.2996486

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007265 electrons x Angstroem
 Tr[quadrupol]      -640.929177

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064823 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49079211
  Ewald energy   TEWEN  =     30092.34273946
  -Hartree energ DENC   =    -39525.98107400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58440965
  PAW double counting   =     11176.15504993   -10871.43993505
  entropy T*S    EENTRO =        -0.01382644
  eigenvalues    EBANDS =      -461.93550436
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06634675 eV

  energy without entropy =      -76.05252030  energy(sigma->0) =      -76.05943353


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7764       2 -73.8097       3 -73.8096       4 -73.8099       5 -74.1256
       6 -74.1281       7 -74.3531       8 -74.1269       9 -74.3256      10 -74.3535
      11 -74.3391      12 -73.5236      13 -77.0375
 
 
 
 E-fermi :   0.0063     XC(G=0):  -5.4840     alpha+bet : -5.6401

 val. band max:       -0.0351902808   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0439384844   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0791287652
 Fermi energy:         0.0062975056

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6380      1.00000
      2      -9.2359      1.00000
      3      -7.7098      1.00000
      4      -7.2374      1.00000
      5      -7.0922      1.00000
      6      -7.0830      1.00000
      7      -6.8078      1.00000
      8      -6.6751      1.00000
      9      -6.6744      1.00000
     10      -6.6615      1.00000
     11      -6.2361      1.00000
     12      -6.2347      1.00000
     13      -6.2202      1.00000
     14      -5.8878      1.00000
     15      -5.8836      1.00000
     16      -5.8590      1.00000
     17      -5.4811      1.00000
     18      -5.4453      1.00000
     19      -4.5143      1.00000
     20      -4.3099      1.00000
     21      -4.1808      1.00000
     22      -4.1767      1.00000
     23      -4.0000      1.00000
     24      -3.9887      1.00000
     25      -3.9446      1.00000
     26      -3.7197      1.00000
     27      -3.7189      1.00000
     28      -3.3391      1.00000
     29      -3.3244      1.00000
     30      -3.3229      1.00000
     31      -3.2174      1.00000
     32      -3.2037      1.00000
     33      -2.9549      1.00000
     34      -2.8704      1.00000
     35      -2.8637      1.00000
     36      -2.7958      1.00000
     37      -2.4722      1.00000
     38      -2.4684      1.00000
     39      -2.3384      1.00000
     40      -1.7138      1.00000
     41      -1.5913      1.00000
     42      -1.5881      1.00000
     43      -1.4340      1.00000
     44      -1.4338      1.00000
     45      -1.1975      1.00000
     46      -1.1936      1.00000
     47      -1.0340      1.00000
     48      -0.7337      1.00000
     49      -0.7256      1.00000
     50      -0.5442      1.00000
     51      -0.4670      1.00000
     52      -0.4618      1.00000
     53      -0.4600      1.00000
     54      -0.2448      1.00000
     55      -0.2441      1.00000
     56      -0.2017      1.00000
     57      -0.0966      0.99819
     58      -0.0888      0.99643
     59      -0.0412      0.91055
     60      -0.0353      0.88048
     61      -0.0352      0.87969
     62       0.0858      0.01222
     63       0.3141      0.00000
     64       0.3232      0.00000
     65       0.3481      0.00000
     66       0.3850      0.00000
     67       0.3959      0.00000
     68       0.8530      0.00000
     69       1.2988      0.00000
     70       1.3067      0.00000
     71       1.6633      0.00000
     72       2.5803      0.00000
     73       2.5857      0.00000
     74       2.7237      0.00000
     75       2.7496      0.00000
     76       2.7534      0.00000
     77       4.2379      0.00000
     78       5.4545      0.00000
     79       5.8498      0.00000
     80       5.9223      0.00000
     81       5.9274      0.00000
     82       6.0296      0.00000
     83       6.2916      0.00000
     84       6.3042      0.00000
     85       6.5432      0.00000
     86       6.7797      0.00000
     87       7.3337      0.00000
     88       7.6706      0.00000
     89       7.6992      0.00000
     90       8.2849      0.00000
     91       8.6561      0.00000
     92       9.4599      0.00000
     93       9.7210      0.00000
     94       9.7228      0.00000
     95      10.6344      0.00000
     96      10.6356      0.00000
     97      10.8437      0.00000
     98      11.1024      0.00000
     99      11.1040      0.00000
    100      11.1122      0.00000
    101      11.1988      0.00000
    102      11.1990      0.00000
    103      11.2573      0.00000
    104      11.5996      0.00000
    105      12.0821      0.00000
    106      12.2145      0.00000
    107      12.2179      0.00000
    108      12.3022      0.00000
    109      12.5653      0.00000
    110      12.5670      0.00000
    111      12.6436      0.00000
    112      12.7606      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6066      1.00000
      2      -7.7896      1.00000
      3      -7.4077      1.00000
      4      -6.9602      1.00000
      5      -6.4281      1.00000
      6      -6.3138      1.00000
      7      -6.0715      1.00000
      8      -5.8815      1.00000
      9      -5.7382      1.00000
     10      -5.6179      1.00000
     11      -5.5882      1.00000
     12      -5.4681      1.00000
     13      -5.3552      1.00000
     14      -5.1175      1.00000
     15      -5.0900      1.00000
     16      -5.0659      1.00000
     17      -4.9573      1.00000
     18      -4.7503      1.00000
     19      -4.7367      1.00000
     20      -4.6745      1.00000
     21      -4.4024      1.00000
     22      -4.3227      1.00000
     23      -4.2802      1.00000
     24      -4.2212      1.00000
     25      -4.1925      1.00000
     26      -4.1792      1.00000
     27      -3.8454      1.00000
     28      -3.7653      1.00000
     29      -3.6402      1.00000
     30      -3.5934      1.00000
     31      -3.4147      1.00000
     32      -3.3166      1.00000
     33      -3.2401      1.00000
     34      -3.1292      1.00000
     35      -3.0988      1.00000
     36      -3.0761      1.00000
     37      -3.0052      1.00000
     38      -2.8989      1.00000
     39      -2.8629      1.00000
     40      -2.7514      1.00000
     41      -2.6129      1.00000
     42      -2.5574      1.00000
     43      -2.5037      1.00000
     44      -2.3259      1.00000
     45      -2.2348      1.00000
     46      -2.1763      1.00000
     47      -2.1019      1.00000
     48      -2.0262      1.00000
     49      -1.9020      1.00000
     50      -1.7911      1.00000
     51      -1.7505      1.00000
     52      -1.6563      1.00000
     53      -1.6349      1.00000
     54      -1.5554      1.00000
     55      -1.2557      1.00000
     56      -1.1111      1.00000
     57      -1.0906      1.00000
     58      -0.9237      1.00000
     59      -0.7484      1.00000
     60      -0.6571      1.00000
     61      -0.5910      1.00000
     62      -0.3431      1.00000
     63      -0.3032      1.00000
     64      -0.1450      0.99999
     65       0.0448      0.13835
     66       0.1764      0.00000
     67       0.3719      0.00000
     68       0.9793      0.00000
     69       1.7444      0.00000
     70       1.9536      0.00000
     71       2.0362      0.00000
     72       2.2454      0.00000
     73       3.1750      0.00000
     74       3.4796      0.00000
     75       4.6127      0.00000
     76       4.8047      0.00000
     77       5.2504      0.00000
     78       5.4715      0.00000
     79       6.7408      0.00000
     80       6.9065      0.00000
     81       7.3869      0.00000
     82       7.4627      0.00000
     83       7.5876      0.00000
     84       7.6519      0.00000
     85       7.8573      0.00000
     86       7.8848      0.00000
     87       7.9579      0.00000
     88       8.3577      0.00000
     89       8.3877      0.00000
     90       8.4923      0.00000
     91       9.5641      0.00000
     92       9.6538      0.00000
     93       9.7104      0.00000
     94       9.7242      0.00000
     95       9.7329      0.00000
     96       9.8413      0.00000
     97      10.1295      0.00000
     98      10.2230      0.00000
     99      10.5882      0.00000
    100      10.7823      0.00000
    101      11.0312      0.00000
    102      11.0892      0.00000
    103      11.5748      0.00000
    104      11.8144      0.00000
    105      11.9567      0.00000
    106      12.1381      0.00000
    107      12.5226      0.00000
    108      12.6113      0.00000
    109      12.7588      0.00000
    110      12.7845      0.00000
    111      12.9227      0.00000
    112      12.9778      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6075      1.00000
      2      -7.7753      1.00000
      3      -7.4069      1.00000
      4      -6.9569      1.00000
      5      -6.4538      1.00000
      6      -6.3220      1.00000
      7      -6.0655      1.00000
      8      -5.8828      1.00000
      9      -5.7357      1.00000
     10      -5.6247      1.00000
     11      -5.5867      1.00000
     12      -5.4634      1.00000
     13      -5.3572      1.00000
     14      -5.1185      1.00000
     15      -5.0841      1.00000
     16      -5.0678      1.00000
     17      -4.9590      1.00000
     18      -4.7504      1.00000
     19      -4.7324      1.00000
     20      -4.6547      1.00000
     21      -4.4035      1.00000
     22      -4.3209      1.00000
     23      -4.2804      1.00000
     24      -4.2201      1.00000
     25      -4.1900      1.00000
     26      -4.1812      1.00000
     27      -3.8475      1.00000
     28      -3.7646      1.00000
     29      -3.6450      1.00000
     30      -3.5909      1.00000
     31      -3.4148      1.00000
     32      -3.3214      1.00000
     33      -3.2436      1.00000
     34      -3.1289      1.00000
     35      -3.0973      1.00000
     36      -3.0765      1.00000
     37      -3.0046      1.00000
     38      -2.9050      1.00000
     39      -2.8634      1.00000
     40      -2.7473      1.00000
     41      -2.6116      1.00000
     42      -2.5630      1.00000
     43      -2.4730      1.00000
     44      -2.3293      1.00000
     45      -2.2351      1.00000
     46      -2.1694      1.00000
     47      -2.1080      1.00000
     48      -2.0293      1.00000
     49      -1.9027      1.00000
     50      -1.7906      1.00000
     51      -1.7519      1.00000
     52      -1.6602      1.00000
     53      -1.6313      1.00000
     54      -1.5540      1.00000
     55      -1.2612      1.00000
     56      -1.1090      1.00000
     57      -1.0911      1.00000
     58      -0.9223      1.00000
     59      -0.7470      1.00000
     60      -0.6597      1.00000
     61      -0.5900      1.00000
     62      -0.3493      1.00000
     63      -0.3018      1.00000
     64      -0.1428      0.99999
     65       0.0439      0.14352
     66       0.1750      0.00000
     67       0.3751      0.00000
     68       0.9587      0.00000
     69       1.7446      0.00000
     70       1.9259      0.00000
     71       2.0358      0.00000
     72       2.2454      0.00000
     73       3.1800      0.00000
     74       3.4855      0.00000
     75       4.6107      0.00000
     76       4.7949      0.00000
     77       5.2622      0.00000
     78       5.4716      0.00000
     79       6.7420      0.00000
     80       6.9042      0.00000
     81       7.3854      0.00000
     82       7.4625      0.00000
     83       7.5872      0.00000
     84       7.6489      0.00000
     85       7.8603      0.00000
     86       7.8881      0.00000
     87       7.9536      0.00000
     88       8.3645      0.00000
     89       8.3989      0.00000
     90       8.4827      0.00000
     91       9.5852      0.00000
     92       9.6522      0.00000
     93       9.7120      0.00000
     94       9.7252      0.00000
     95       9.7324      0.00000
     96       9.8393      0.00000
     97      10.1270      0.00000
     98      10.2514      0.00000
     99      10.5866      0.00000
    100      10.7729      0.00000
    101      11.0317      0.00000
    102      11.0893      0.00000
    103      11.5739      0.00000
    104      11.8128      0.00000
    105      11.9481      0.00000
    106      12.1371      0.00000
    107      12.5157      0.00000
    108      12.6126      0.00000
    109      12.7580      0.00000
    110      12.7833      0.00000
    111      12.9220      0.00000
    112      12.9720      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6070      1.00000
      2      -7.7825      1.00000
      3      -7.4073      1.00000
      4      -6.9586      1.00000
      5      -6.4423      1.00000
      6      -6.3171      1.00000
      7      -6.0681      1.00000
      8      -5.8821      1.00000
      9      -5.7368      1.00000
     10      -5.6213      1.00000
     11      -5.5874      1.00000
     12      -5.4656      1.00000
     13      -5.3561      1.00000
     14      -5.1181      1.00000
     15      -5.0868      1.00000
     16      -5.0669      1.00000
     17      -4.9584      1.00000
     18      -4.7510      1.00000
     19      -4.7341      1.00000
     20      -4.6644      1.00000
     21      -4.4030      1.00000
     22      -4.3218      1.00000
     23      -4.2804      1.00000
     24      -4.2207      1.00000
     25      -4.1911      1.00000
     26      -4.1802      1.00000
     27      -3.8464      1.00000
     28      -3.7649      1.00000
     29      -3.6427      1.00000
     30      -3.5921      1.00000
     31      -3.4148      1.00000
     32      -3.3190      1.00000
     33      -3.2419      1.00000
     34      -3.1291      1.00000
     35      -3.0981      1.00000
     36      -3.0763      1.00000
     37      -3.0049      1.00000
     38      -2.9020      1.00000
     39      -2.8632      1.00000
     40      -2.7493      1.00000
     41      -2.6122      1.00000
     42      -2.5606      1.00000
     43      -2.4879      1.00000
     44      -2.3275      1.00000
     45      -2.2349      1.00000
     46      -2.1729      1.00000
     47      -2.1049      1.00000
     48      -2.0278      1.00000
     49      -1.9023      1.00000
     50      -1.7908      1.00000
     51      -1.7513      1.00000
     52      -1.6586      1.00000
     53      -1.6329      1.00000
     54      -1.5547      1.00000
     55      -1.2584      1.00000
     56      -1.1102      1.00000
     57      -1.0907      1.00000
     58      -0.9230      1.00000
     59      -0.7476      1.00000
     60      -0.6585      1.00000
     61      -0.5905      1.00000
     62      -0.3462      1.00000
     63      -0.3025      1.00000
     64      -0.1439      0.99999
     65       0.0443      0.14092
     66       0.1755      0.00000
     67       0.3734      0.00000
     68       0.9693      0.00000
     69       1.7445      0.00000
     70       1.9397      0.00000
     71       2.0359      0.00000
     72       2.2454      0.00000
     73       3.1772      0.00000
     74       3.4829      0.00000
     75       4.6117      0.00000
     76       4.7997      0.00000
     77       5.2560      0.00000
     78       5.4721      0.00000
     79       6.7414      0.00000
     80       6.9053      0.00000
     81       7.3861      0.00000
     82       7.4626      0.00000
     83       7.5874      0.00000
     84       7.6504      0.00000
     85       7.8589      0.00000
     86       7.8865      0.00000
     87       7.9557      0.00000
     88       8.3604      0.00000
     89       8.3944      0.00000
     90       8.4871      0.00000
     91       9.5746      0.00000
     92       9.6530      0.00000
     93       9.7110      0.00000
     94       9.7248      0.00000
     95       9.7329      0.00000
     96       9.8402      0.00000
     97      10.1283      0.00000
     98      10.2371      0.00000
     99      10.5875      0.00000
    100      10.7775      0.00000
    101      11.0316      0.00000
    102      11.0892      0.00000
    103      11.5743      0.00000
    104      11.8137      0.00000
    105      11.9524      0.00000
    106      12.1375      0.00000
    107      12.5192      0.00000
    108      12.6119      0.00000
    109      12.7584      0.00000
    110      12.7838      0.00000
    111      12.9224      0.00000
    112      12.9748      0.00000
 Fermi energy:         0.0062975056

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6466      1.00000
      2      -9.2235      1.00000
      3      -7.7132      1.00000
      4      -7.2164      1.00000
      5      -7.0987      1.00000
      6      -7.0893      1.00000
      7      -6.8021      1.00000
      8      -6.6111      1.00000
      9      -6.6105      1.00000
     10      -6.5738      1.00000
     11      -6.2241      1.00000
     12      -6.2227      1.00000
     13      -6.2082      1.00000
     14      -5.8702      1.00000
     15      -5.8645      1.00000
     16      -5.8271      1.00000
     17      -5.4754      1.00000
     18      -5.4405      1.00000
     19      -4.5158      1.00000
     20      -4.2771      1.00000
     21      -4.1769      1.00000
     22      -4.1720      1.00000
     23      -3.9697      1.00000
     24      -3.9594      1.00000
     25      -3.9110      1.00000
     26      -3.6150      1.00000
     27      -3.6136      1.00000
     28      -3.3266      1.00000
     29      -3.3004      1.00000
     30      -3.2994      1.00000
     31      -3.2157      1.00000
     32      -3.2012      1.00000
     33      -2.9209      1.00000
     34      -2.8361      1.00000
     35      -2.8303      1.00000
     36      -2.7932      1.00000
     37      -2.4676      1.00000
     38      -2.4638      1.00000
     39      -2.3361      1.00000
     40      -1.7152      1.00000
     41      -1.5582      1.00000
     42      -1.5542      1.00000
     43      -1.3978      1.00000
     44      -1.3977      1.00000
     45      -1.1895      1.00000
     46      -1.1856      1.00000
     47      -1.0122      1.00000
     48      -0.7229      1.00000
     49      -0.7145      1.00000
     50      -0.5366      1.00000
     51      -0.4441      1.00000
     52      -0.4386      1.00000
     53      -0.4362      1.00000
     54      -0.2165      1.00000
     55      -0.2158      1.00000
     56      -0.1788      1.00000
     57      -0.0790      0.99207
     58      -0.0724      0.98698
     59      -0.0398      0.90372
     60       0.1152      0.00103
     61       0.1167      0.00089
     62       0.1501      0.00002
     63       0.3204      0.00000
     64       0.3313      0.00000
     65       0.3718      0.00000
     66       0.4107      0.00000
     67       0.4191      0.00000
     68       0.8529      0.00000
     69       1.2982      0.00000
     70       1.3062      0.00000
     71       1.6820      0.00000
     72       2.5917      0.00000
     73       2.5967      0.00000
     74       2.7477      0.00000
     75       2.7885      0.00000
     76       2.7925      0.00000
     77       4.2511      0.00000
     78       5.4624      0.00000
     79       5.8455      0.00000
     80       5.9417      0.00000
     81       5.9468      0.00000
     82       6.0377      0.00000
     83       6.3066      0.00000
     84       6.3203      0.00000
     85       6.5884      0.00000
     86       6.8220      0.00000
     87       7.3354      0.00000
     88       7.6853      0.00000
     89       7.7132      0.00000
     90       8.2894      0.00000
     91       8.6764      0.00000
     92       9.4654      0.00000
     93       9.7250      0.00000
     94       9.7268      0.00000
     95      10.6434      0.00000
     96      10.6447      0.00000
     97      10.8539      0.00000
     98      11.0962      0.00000
     99      11.0981      0.00000
    100      11.1168      0.00000
    101      11.2017      0.00000
    102      11.2019      0.00000
    103      11.2608      0.00000
    104      11.6117      0.00000
    105      12.0759      0.00000
    106      12.2283      0.00000
    107      12.2315      0.00000
    108      12.3042      0.00000
    109      12.5853      0.00000
    110      12.5870      0.00000
    111      12.6728      0.00000
    112      12.7693      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6152      1.00000
      2      -7.7868      1.00000
      3      -7.3945      1.00000
      4      -6.9488      1.00000
      5      -6.4347      1.00000
      6      -6.3129      1.00000
      7      -6.0621      1.00000
      8      -5.8566      1.00000
      9      -5.7026      1.00000
     10      -5.6020      1.00000
     11      -5.5628      1.00000
     12      -5.4518      1.00000
     13      -5.3309      1.00000
     14      -5.0613      1.00000
     15      -5.0459      1.00000
     16      -4.9918      1.00000
     17      -4.9373      1.00000
     18      -4.7353      1.00000
     19      -4.7194      1.00000
     20      -4.6611      1.00000
     21      -4.3822      1.00000
     22      -4.2687      1.00000
     23      -4.2287      1.00000
     24      -4.1930      1.00000
     25      -4.1701      1.00000
     26      -4.1457      1.00000
     27      -3.8175      1.00000
     28      -3.7436      1.00000
     29      -3.6420      1.00000
     30      -3.5784      1.00000
     31      -3.3934      1.00000
     32      -3.3060      1.00000
     33      -3.2310      1.00000
     34      -3.1251      1.00000
     35      -3.0779      1.00000
     36      -3.0574      1.00000
     37      -2.9947      1.00000
     38      -2.8792      1.00000
     39      -2.8462      1.00000
     40      -2.7369      1.00000
     41      -2.5691      1.00000
     42      -2.5167      1.00000
     43      -2.4892      1.00000
     44      -2.2708      1.00000
     45      -2.1410      1.00000
     46      -2.1394      1.00000
     47      -2.0781      1.00000
     48      -2.0007      1.00000
     49      -1.8766      1.00000
     50      -1.7763      1.00000
     51      -1.7293      1.00000
     52      -1.6457      1.00000
     53      -1.6079      1.00000
     54      -1.5398      1.00000
     55      -1.2207      1.00000
     56      -1.0793      1.00000
     57      -1.0565      1.00000
     58      -0.8989      1.00000
     59      -0.7219      1.00000
     60      -0.6332      1.00000
     61      -0.5645      1.00000
     62      -0.3157      1.00000
     63      -0.2822      1.00000
     64      -0.1129      0.99962
     65       0.0968      0.00524
     66       0.2408      0.00000
     67       0.3707      0.00000
     68       0.9808      0.00000
     69       1.7655      0.00000
     70       1.9619      0.00000
     71       2.0823      0.00000
     72       2.2873      0.00000
     73       3.1802      0.00000
     74       3.4895      0.00000
     75       4.6206      0.00000
     76       4.8161      0.00000
     77       5.2651      0.00000
     78       5.4801      0.00000
     79       6.7418      0.00000
     80       6.9092      0.00000
     81       7.4104      0.00000
     82       7.4825      0.00000
     83       7.5940      0.00000
     84       7.6430      0.00000
     85       7.8700      0.00000
     86       7.9220      0.00000
     87       8.0007      0.00000
     88       8.3687      0.00000
     89       8.3905      0.00000
     90       8.5041      0.00000
     91       9.5733      0.00000
     92       9.6637      0.00000
     93       9.7236      0.00000
     94       9.7255      0.00000
     95       9.7452      0.00000
     96       9.8488      0.00000
     97      10.1356      0.00000
     98      10.2331      0.00000
     99      10.5903      0.00000
    100      10.7778      0.00000
    101      11.0689      0.00000
    102      11.1263      0.00000
    103      11.5854      0.00000
    104      11.8132      0.00000
    105      11.9715      0.00000
    106      12.1554      0.00000
    107      12.5345      0.00000
    108      12.6240      0.00000
    109      12.7762      0.00000
    110      12.8011      0.00000
    111      12.9428      0.00000
    112      12.9911      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6161      1.00000
      2      -7.7722      1.00000
      3      -7.3938      1.00000
      4      -6.9459      1.00000
      5      -6.4600      1.00000
      6      -6.3212      1.00000
      7      -6.0558      1.00000
      8      -5.8579      1.00000
      9      -5.7007      1.00000
     10      -5.6088      1.00000
     11      -5.5615      1.00000
     12      -5.4468      1.00000
     13      -5.3325      1.00000
     14      -5.0570      1.00000
     15      -5.0470      1.00000
     16      -4.9905      1.00000
     17      -4.9398      1.00000
     18      -4.7356      1.00000
     19      -4.7143      1.00000
     20      -4.6420      1.00000
     21      -4.3827      1.00000
     22      -4.2647      1.00000
     23      -4.2311      1.00000
     24      -4.1913      1.00000
     25      -4.1694      1.00000
     26      -4.1470      1.00000
     27      -3.8201      1.00000
     28      -3.7430      1.00000
     29      -3.6474      1.00000
     30      -3.5760      1.00000
     31      -3.3938      1.00000
     32      -3.3107      1.00000
     33      -3.2342      1.00000
     34      -3.1245      1.00000
     35      -3.0763      1.00000
     36      -3.0577      1.00000
     37      -2.9939      1.00000
     38      -2.8860      1.00000
     39      -2.8467      1.00000
     40      -2.7330      1.00000
     41      -2.5676      1.00000
     42      -2.5218      1.00000
     43      -2.4583      1.00000
     44      -2.2766      1.00000
     45      -2.1410      1.00000
     46      -2.1330      1.00000
     47      -2.0821      1.00000
     48      -2.0031      1.00000
     49      -1.8772      1.00000
     50      -1.7762      1.00000
     51      -1.7311      1.00000
     52      -1.6500      1.00000
     53      -1.6045      1.00000
     54      -1.5382      1.00000
     55      -1.2263      1.00000
     56      -1.0771      1.00000
     57      -1.0573      1.00000
     58      -0.8977      1.00000
     59      -0.7207      1.00000
     60      -0.6355      1.00000
     61      -0.5635      1.00000
     62      -0.3221      1.00000
     63      -0.2808      1.00000
     64      -0.1106      0.99953
     65       0.0960      0.00558
     66       0.2393      0.00000
     67       0.3747      0.00000
     68       0.9601      0.00000
     69       1.7657      0.00000
     70       1.9345      0.00000
     71       2.0822      0.00000
     72       2.2871      0.00000
     73       3.1854      0.00000
     74       3.4955      0.00000
     75       4.6185      0.00000
     76       4.8067      0.00000
     77       5.2768      0.00000
     78       5.4801      0.00000
     79       6.7429      0.00000
     80       6.9069      0.00000
     81       7.4090      0.00000
     82       7.4823      0.00000
     83       7.5930      0.00000
     84       7.6411      0.00000
     85       7.8730      0.00000
     86       7.9246      0.00000
     87       7.9966      0.00000
     88       8.3744      0.00000
     89       8.4017      0.00000
     90       8.4958      0.00000
     91       9.5946      0.00000
     92       9.6622      0.00000
     93       9.7237      0.00000
     94       9.7259      0.00000
     95       9.7467      0.00000
     96       9.8465      0.00000
     97      10.1335      0.00000
     98      10.2615      0.00000
     99      10.5888      0.00000
    100      10.7679      0.00000
    101      11.0695      0.00000
    102      11.1270      0.00000
    103      11.5840      0.00000
    104      11.8114      0.00000
    105      11.9626      0.00000
    106      12.1548      0.00000
    107      12.5275      0.00000
    108      12.6246      0.00000
    109      12.7758      0.00000
    110      12.7996      0.00000
    111      12.9423      0.00000
    112      12.9851      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6156      1.00000
      2      -7.7796      1.00000
      3      -7.3942      1.00000
      4      -6.9474      1.00000
      5      -6.4487      1.00000
      6      -6.3162      1.00000
      7      -6.0586      1.00000
      8      -5.8573      1.00000
      9      -5.7015      1.00000
     10      -5.6054      1.00000
     11      -5.5621      1.00000
     12      -5.4492      1.00000
     13      -5.3316      1.00000
     14      -5.0591      1.00000
     15      -5.0464      1.00000
     16      -4.9912      1.00000
     17      -4.9387      1.00000
     18      -4.7361      1.00000
     19      -4.7164      1.00000
     20      -4.6514      1.00000
     21      -4.3825      1.00000
     22      -4.2667      1.00000
     23      -4.2300      1.00000
     24      -4.1920      1.00000
     25      -4.1698      1.00000
     26      -4.1463      1.00000
     27      -3.8188      1.00000
     28      -3.7433      1.00000
     29      -3.6448      1.00000
     30      -3.5772      1.00000
     31      -3.3937      1.00000
     32      -3.3083      1.00000
     33      -3.2327      1.00000
     34      -3.1248      1.00000
     35      -3.0771      1.00000
     36      -3.0576      1.00000
     37      -2.9943      1.00000
     38      -2.8827      1.00000
     39      -2.8465      1.00000
     40      -2.7349      1.00000
     41      -2.5683      1.00000
     42      -2.5198      1.00000
     43      -2.4731      1.00000
     44      -2.2736      1.00000
     45      -2.1410      1.00000
     46      -2.1363      1.00000
     47      -2.0801      1.00000
     48      -2.0019      1.00000
     49      -1.8768      1.00000
     50      -1.7762      1.00000
     51      -1.7303      1.00000
     52      -1.6480      1.00000
     53      -1.6061      1.00000
     54      -1.5389      1.00000
     55      -1.2235      1.00000
     56      -1.0783      1.00000
     57      -1.0568      1.00000
     58      -0.8983      1.00000
     59      -0.7212      1.00000
     60      -0.6345      1.00000
     61      -0.5641      1.00000
     62      -0.3189      1.00000
     63      -0.2815      1.00000
     64      -0.1117      0.99958
     65       0.0964      0.00541
     66       0.2398      0.00000
     67       0.3727      0.00000
     68       0.9707      0.00000
     69       1.7657      0.00000
     70       1.9482      0.00000
     71       2.0822      0.00000
     72       2.2872      0.00000
     73       3.1825      0.00000
     74       3.4929      0.00000
     75       4.6196      0.00000
     76       4.8114      0.00000
     77       5.2706      0.00000
     78       5.4807      0.00000
     79       6.7423      0.00000
     80       6.9081      0.00000
     81       7.4097      0.00000
     82       7.4824      0.00000
     83       7.5935      0.00000
     84       7.6421      0.00000
     85       7.8716      0.00000
     86       7.9232      0.00000
     87       7.9987      0.00000
     88       8.3706      0.00000
     89       8.3974      0.00000
     90       8.4996      0.00000
     91       9.5839      0.00000
     92       9.6629      0.00000
     93       9.7229      0.00000
     94       9.7265      0.00000
     95       9.7460      0.00000
     96       9.8475      0.00000
     97      10.1347      0.00000
     98      10.2472      0.00000
     99      10.5896      0.00000
    100      10.7727      0.00000
    101      11.0695      0.00000
    102      11.1264      0.00000
    103      11.5847      0.00000
    104      11.8125      0.00000
    105      11.9670      0.00000
    106      12.1551      0.00000
    107      12.5310      0.00000
    108      12.6242      0.00000
    109      12.7761      0.00000
    110      12.8003      0.00000
    111      12.9426      0.00000
    112      12.9880      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  -6.508  -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  -6.698  -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  -6.523  -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  -6.608
 -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  -6.624  -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  -6.624  -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   0.001  -0.001  -0.255  -0.000  -1.692  -0.001   0.000   0.054  -0.000   0.000  -0.000   0.000   0.000  -0.064  -0.000
  0.001   4.584  -0.000   0.001  -0.255  -0.001  -2.655   0.000  -0.001   0.068  -0.000   0.000  -0.285   0.000  -0.000   0.021
 -0.001  -0.000   4.423  -0.002   0.000   0.000   0.000  -2.878   0.001  -0.000   1.027  -0.175   0.000  -0.353   0.000  -0.000
 -0.255   0.001  -0.002   4.584   0.001   0.068  -0.001   0.001  -2.655  -0.001  -0.001   0.000  -0.000   0.000  -0.285   0.000
 -0.000  -0.255   0.000   0.001   2.533  -0.000   0.054  -0.000  -0.001  -1.692   0.000   0.000  -0.064  -0.000   0.000   0.003
 -1.692  -0.001   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
 -0.001  -2.655   0.000  -0.001   0.054   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   0.001  -0.000  -0.000  -0.000   3.113  -0.001   0.000  -0.824   0.085  -0.000   0.400  -0.000   0.000
  0.054  -0.001   0.001  -2.655  -0.001   0.077   0.000  -0.001   2.606   0.000   0.000  -0.000   0.000  -0.000   0.271  -0.000
 -0.000   0.068  -0.000  -0.001  -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   1.027  -0.001   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)        -0.047        -0.002
    CHARGE:  cpu time      0.3446: real time      0.3446
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      2.7174: real time      2.7178
    STRESS:  cpu time      4.3462: real time      4.3472
    FORCOR:  cpu time      0.0622: real time      0.0622
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1130: real time      0.1130
    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   36959.29751 36959.31927-43826.28729    -2.89198     0.03560    -2.16531
  Hartree 38883.80954 38883.82061-38241.53300    -0.93602     0.00760    -0.66304
  E(xc)    -560.23295  -560.23289  -566.16594    -0.00605     0.00000    -0.00096
  Local  -78060.02586-78060.06084 79731.38650     3.44611    -0.03604     2.58688
  n-local    30.27402    30.27367    33.05900    -0.14121     0.00204    -0.14078
  augment   623.92941   623.93024   663.66092     0.10544    -0.00174     0.08374
  Kinetic  1841.23140  1841.23245  1947.02209     0.35388    -0.00500     0.18202
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.29096   -13.29150     9.56825    -0.06983     0.00245    -0.11744
  in kB     -38.97810   -38.97969    28.06062    -0.20480     0.00719    -0.34442
  external pressure =      -16.63 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
 -----------------------------------------------------------------------------------------------
   0.845E-02 -.170E-03 0.188E+04   -.580E-02 -.264E-06 -.188E+04   -.193E-02 -.310E-04 -.132E+01   0.110E-03 0.219E-03 -.751E-02
   -.745E-02 -.129E+00 0.188E+04   0.574E-02 0.139E+00 -.188E+04   -.751E-03 -.113E-01 -.119E+01   -.853E-04 0.678E-03 -.803E-02
   -.111E+00 0.598E-01 0.188E+04   0.120E+00 -.661E-01 -.188E+04   -.121E-01 0.656E-02 -.119E+01   0.411E-03 -.506E-03 -.807E-02
   0.112E+00 0.692E-01 0.188E+04   -.120E+00 -.727E-01 -.188E+04   0.756E-02 0.483E-02 -.118E+01   -.398E-03 -.396E-03 -.833E-02
   -.126E+01 0.759E+00 0.115E+03   0.131E+01 -.788E+00 -.115E+03   -.746E-01 0.441E-01 0.114E+01   0.498E-03 0.345E-03 0.422E-02
   0.125E+01 0.691E+00 0.115E+03   -.130E+01 -.717E+00 -.116E+03   0.782E-01 0.441E-01 0.114E+01   -.379E-03 -.316E-03 0.480E-02
   -.588E-01 0.788E-03 0.126E+03   0.506E-01 -.437E-03 -.125E+03   0.813E-02 -.985E-04 0.309E+00   -.876E-03 -.270E-03 0.467E-02
   0.535E-01 -.145E+01 0.115E+03   -.568E-01 0.151E+01 -.116E+03   0.171E-02 -.883E-01 0.114E+01   0.628E-03 0.233E-03 0.428E-02
   0.593E+02 0.336E+02 -.162E+04   -.614E+02 -.348E+02 0.162E+04   0.221E+01 0.127E+01 0.492E+00   0.102E-02 0.888E-03 0.117E-01
   -.617E+02 0.363E+02 -.161E+04   0.638E+02 -.375E+02 0.161E+04   -.201E+01 0.117E+01 0.321E+00   -.146E-02 0.645E-03 0.111E-01
   0.109E+01 -.699E+02 -.162E+04   -.110E+01 0.723E+02 0.162E+04   0.143E-01 -.244E+01 0.409E+00   -.593E-03 -.161E-02 0.112E-01
   -.563E+00 -.573E-02 -.166E+04   0.572E+00 0.609E-02 0.166E+04   -.117E-01 -.146E-03 0.925E+00   0.438E-03 -.138E-03 0.104E-01
   0.150E+01 -.240E-01 -.145E+04   -.183E+01 0.309E-01 0.148E+04   0.204E+00 -.499E-02 -.319E+02   0.197E-02 0.542E-03 0.537E-03
 -----------------------------------------------------------------------------------------------
   -.412E+00 0.769E-02 0.309E+02   -.733E-14 -.587E-14 0.909E-12   0.411E+00 -.802E-02 -.309E+02   0.127E-02 0.319E-03 0.309E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000795      0.000019     -1.045259
      4.15779      0.80017      8.00000        -0.002579     -0.000658     -1.091743
      2.77186      3.20067      8.00000        -0.002135     -0.000263     -1.092500
      5.54372      3.20067      8.00000        -0.000902      0.000959     -1.091199
      5.54372      1.60033     10.26321        -0.026497      0.014763      0.867708
      2.77186      1.60033     10.26321         0.029244      0.017520      0.862358
      6.92965      4.00083     10.26321        -0.001034     -0.000017      1.733701
      4.15779      4.00083     10.26321        -0.001010     -0.032241      0.865055
      8.25407      4.76549     12.67384         0.067353      0.039126      0.039976
      5.60522      4.76549     12.67384         0.056628     -0.032871     -0.031099
      6.92965      2.47152     12.67384        -0.000360     -0.008871      0.006289
      4.15779      2.40050     12.63223        -0.001746      0.000074     -0.018042
      1.40093      0.80017     13.83974        -0.117757      0.002461     -0.005245
 -----------------------------------------------------------------------------------
    total drift:                                0.000398     -0.000007      0.001092


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06634675 eV

  energy  without entropy=      -76.05252030  energy(sigma->0) =      -76.05943353
 d Force =-0.8831794E-03[-0.177E-02,-0.316E-09]  d Energy =-0.8841152E-03 0.936E-06
 d Force =-0.1371268E-01[-0.274E-01,-0.308E-07]  d Ewald  =-0.1371392E-01 0.124E-05
 


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


    POTLOK:  cpu time      2.9783: real time      2.9789


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


 Finite differences progress:
  Degree of freedom:   1/  3
  Displacement:        1/  2
  Total:               1/  6
      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.2885: real time      0.2888
    FEWALD:  cpu time      0.0100: real time      0.0100
    ORTHCH:  cpu time      0.3200: real time      0.3201
     LOOP+:  cpu time     64.0220: real time     64.0402


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




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


    POTLOK:  cpu time      0.0890: real time      0.0891
    SETDIJ:  cpu time      2.8487: real time      2.8494
     EDDAV:  cpu time      2.2313: real time      2.2321
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3047: real time      0.3049
    MIXING:  cpu time      0.0942: real time      0.0942
    --------------------------------------------
      LOOP:  cpu time      5.5687: real time      5.5705

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6046912E-02  (-0.4718638E+00)
 number of electron     126.0000013 magnetization       0.5499838
 augmentation part       37.8253097 magnetization       0.2995088

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007230 electrons x Angstroem
 Tr[quadrupol]      -640.596671

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064517 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64503E-01    rms(broyden)= 0.64489E-01
  rms(prec ) = 0.65214E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49048682
  Ewald energy   TEWEN  =     30092.34273940
  -Hartree energ DENC   =    -39525.97631449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58386862
  PAW double counting   =     11176.15442634   -10871.43927190
  entropy T*S    EENTRO =        -0.01387458
  eigenvalues    EBANDS =      -461.93336203
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06029985 eV

  energy without entropy =      -76.04642527  energy(sigma->0) =      -76.05336256


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




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


    POTLOK:  cpu time      0.1008: real time      0.1009
    SETDIJ:  cpu time      2.8463: real time      2.8472
     EDDAV:  cpu time      2.3030: real time      2.3035
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3027: real time      0.3027
    MIXING:  cpu time      0.1034: real time      0.1034
    --------------------------------------------
      LOOP:  cpu time      5.6570: real time      5.6585

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.6690495E-02  (-0.7152883E-02)
 number of electron     126.0000013 magnetization       0.5499413
 augmentation part       37.8253011 magnetization       0.3000778

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007422 electrons x Angstroem
 Tr[quadrupol]      -640.596461

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.066224 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50914E-01    rms(broyden)= 0.50912E-01
  rms(prec ) = 0.51802E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9258
  0.9258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49219262
  Ewald energy   TEWEN  =     30092.34273940
  -Hartree energ DENC   =    -39525.93149934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58175136
  PAW double counting   =     11176.77881422   -10872.06523140
  entropy T*S    EENTRO =        -0.01380559
  eigenvalues    EBANDS =      -461.98295357
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06699034 eV

  energy without entropy =      -76.05318475  energy(sigma->0) =      -76.06008755


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




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


    POTLOK:  cpu time      0.1101: real time      0.1102
    SETDIJ:  cpu time      2.8443: real time      2.8451
     EDDAV:  cpu time      2.3254: real time      2.3261
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3088: real time      0.3088
    MIXING:  cpu time      0.1032: real time      0.1032
    --------------------------------------------
      LOOP:  cpu time      5.6926: real time      5.6942

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.5227022E-04  (-0.4342150E-03)
 number of electron     126.0000013 magnetization       0.5513386
 augmentation part       37.8253295 magnetization       0.2951752

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005656 electrons x Angstroem
 Tr[quadrupol]      -640.594247

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000005 eV
 added-field ion interaction          0.050468 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25214E-01    rms(broyden)= 0.25214E-01
  rms(prec ) = 0.28777E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0141
  1.5145  0.5137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.47644056
  Ewald energy   TEWEN  =     30092.34273940
  -Hartree energ DENC   =    -39525.93638513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58467018
  PAW double counting   =     11176.59950100   -10871.88620965
  entropy T*S    EENTRO =        -0.01434983
  eigenvalues    EBANDS =      -461.96434656
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06693807 eV

  energy without entropy =      -76.05258825  energy(sigma->0) =      -76.05976316


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




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


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.8442: real time      2.8448
     EDDAV:  cpu time      2.3054: real time      2.3059
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3060: real time      0.3062
    MIXING:  cpu time      0.1072: real time      0.1071
    --------------------------------------------
      LOOP:  cpu time      5.6757: real time      5.6771

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.3237491E-02  (-0.1452923E-02)
 number of electron     126.0000013 magnetization       0.5506181
 augmentation part       37.8277414 magnetization       0.3221218

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.015913 electrons x Angstroem
 Tr[quadrupol]      -640.603970

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000042 eV
 added-field ion interaction          0.141991 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82319E-01    rms(broyden)= 0.82319E-01
  rms(prec ) = 0.10059E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  1.6532  0.5769  0.1388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.56792680
  Ewald energy   TEWEN  =     30092.34273940
  -Hartree energ DENC   =    -39526.05426408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58333003
  PAW double counting   =     11176.38244611   -10871.66735610
  entropy T*S    EENTRO =        -0.01154325
  eigenvalues    EBANDS =      -461.94445643
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.07017557 eV

  energy without entropy =      -76.05863232  energy(sigma->0) =      -76.06440394


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




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


    POTLOK:  cpu time      0.1119: real time      0.1120
    SETDIJ:  cpu time      2.8432: real time      2.8445
     EDDAV:  cpu time      2.2794: real time      2.2798
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3077: real time      0.3078
    MIXING:  cpu time      0.1076: real time      0.1076
    --------------------------------------------
      LOOP:  cpu time      5.6505: real time      5.6524

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.3550855E-02  (-0.1200765E-02)
 number of electron     126.0000013 magnetization       0.5516231
 augmentation part       37.8246752 magnetization       0.2955342

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006229 electrons x Angstroem
 Tr[quadrupol]      -640.596165

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.055578 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21160E-01    rms(broyden)= 0.21160E-01
  rms(prec ) = 0.23310E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9649
  2.3482  0.9552  0.4323  0.1239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48154953
  Ewald energy   TEWEN  =     30092.34273940
  -Hartree energ DENC   =    -39525.99326011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58496883
  PAW double counting   =     11176.49111653   -10871.77686285
  entropy T*S    EENTRO =        -0.01439179
  eigenvalues    EBANDS =      -461.91348621
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06662471 eV

  energy without entropy =      -76.05223292  energy(sigma->0) =      -76.05942882


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




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


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.8517: real time      2.8525
     EDDAV:  cpu time      2.3745: real time      2.3752
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3076: real time      0.3077
    MIXING:  cpu time      0.1093: real time      0.1093
    --------------------------------------------
      LOOP:  cpu time      5.7561: real time      5.7577

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.3040304E-03  (-0.7545286E-04)
 number of electron     126.0000013 magnetization       0.5516492
 augmentation part       37.8245760 magnetization       0.3016189

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007110 electrons x Angstroem
 Tr[quadrupol]      -640.597573

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063446 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46442E-02    rms(broyden)= 0.46441E-02
  rms(prec ) = 0.49000E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8579
  2.3812  0.9467  0.4190  0.4190  0.1236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48941515
  Ewald energy   TEWEN  =     30092.34273940
  -Hartree energ DENC   =    -39526.02087487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58468480
  PAW double counting   =     11176.31126175   -10871.59539811
  entropy T*S    EENTRO =        -0.01375816
  eigenvalues    EBANDS =      -461.89539259
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06632068 eV

  energy without entropy =      -76.05256252  energy(sigma->0) =      -76.05944160


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




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


    POTLOK:  cpu time      0.1100: real time      0.1101
    SETDIJ:  cpu time      2.8486: real time      2.8492
     EDDAV:  cpu time      2.2710: real time      2.2713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3324: real time      0.3326
    MIXING:  cpu time      0.1005: real time      0.1006
    --------------------------------------------
      LOOP:  cpu time      5.6634: real time      5.6645

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1299290E-05  (-0.6261667E-05)
 number of electron     126.0000013 magnetization       0.5516983
 augmentation part       37.8250230 magnetization       0.3015987

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007699 electrons x Angstroem
 Tr[quadrupol]      -640.596970

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000010 eV
 added-field ion interaction          0.068699 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34473E-02    rms(broyden)= 0.34473E-02
  rms(prec ) = 0.41604E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.4040  0.9033  0.1240  0.4915  0.4915  0.3940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49466695
  Ewald energy   TEWEN  =     30092.34273940
  -Hartree energ DENC   =    -39525.99253756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58453263
  PAW double counting   =     11176.25619657   -10871.54101159
  entropy T*S    EENTRO =        -0.01376639
  eigenvalues    EBANDS =      -461.92814135
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06631938 eV

  energy without entropy =      -76.05255299  energy(sigma->0) =      -76.05943619


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




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


    POTLOK:  cpu time      0.1144: real time      0.1145
    SETDIJ:  cpu time      2.8544: real time      2.8554
     EDDAV:  cpu time      2.3115: real time      2.3121
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3154: real time      0.3154
    MIXING:  cpu time      0.1016: real time      0.1016
    --------------------------------------------
      LOOP:  cpu time      5.6981: real time      5.6997

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.1660519E-06  (-0.1157834E-05)
 number of electron     126.0000013 magnetization       0.5516777
 augmentation part       37.8249401 magnetization       0.3012528

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007209 electrons x Angstroem
 Tr[quadrupol]      -640.597099

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064326 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18447E-02    rms(broyden)= 0.18447E-02
  rms(prec ) = 0.19278E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8460
  2.4438  0.9956  0.9956  0.6347  0.1240  0.4268  0.3013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49029490
  Ewald energy   TEWEN  =     30092.34273940
  -Hartree energ DENC   =    -39526.00088980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58457638
  PAW double counting   =     11176.21911567   -10871.50400651
  entropy T*S    EENTRO =        -0.01386232
  eigenvalues    EBANDS =      -461.91528889
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06631922 eV

  energy without entropy =      -76.05245689  energy(sigma->0) =      -76.05938805


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




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


    POTLOK:  cpu time      0.1006: real time      0.1007
    SETDIJ:  cpu time      2.8530: real time      2.8539
     EDDAV:  cpu time      2.2982: real time      2.2993
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3060: real time      0.3060
    MIXING:  cpu time      0.1026: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time      5.6613: real time      5.6635

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.8280607E-05  (-0.4221373E-06)
 number of electron     126.0000013 magnetization       0.5515753
 augmentation part       37.8251188 magnetization       0.3012337

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007418 electrons x Angstroem
 Tr[quadrupol]      -640.596549

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.066190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13742E-02    rms(broyden)= 0.13742E-02
  rms(prec ) = 0.16183E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9012
  2.5255  1.3086  1.3086  0.8096  0.1240  0.4245  0.4245  0.2842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49215934
  Ewald energy   TEWEN  =     30092.34273940
  -Hartree energ DENC   =    -39525.98059726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58448893
  PAW double counting   =     11176.17973916   -10871.46468445
  entropy T*S    EENTRO =        -0.01377497
  eigenvalues    EBANDS =      -461.93739961
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06632750 eV

  energy without entropy =      -76.05255253  energy(sigma->0) =      -76.05944001


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




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


    POTLOK:  cpu time      0.1007: real time      0.1007
    SETDIJ:  cpu time      2.8469: real time      2.8487
     EDDAV:  cpu time      2.1017: real time      2.1023
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3067: real time      0.3069
    MIXING:  cpu time      0.1037: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time      5.4605: real time      5.4632

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4768146E-05  (-0.4961497E-06)
 number of electron     126.0000013 magnetization       0.5514871
 augmentation part       37.8250255 magnetization       0.3008102

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007233 electrons x Angstroem
 Tr[quadrupol]      -640.596776

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064537 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50029E-03    rms(broyden)= 0.50028E-03
  rms(prec ) = 0.57457E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9121
  2.5341  1.5080  1.3102  0.9638  0.6607  0.1240  0.4378  0.3831  0.2877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49050666
  Ewald energy   TEWEN  =     30092.34273940
  -Hartree energ DENC   =    -39525.98707797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58431337
  PAW double counting   =     11176.17160401   -10871.45644695
  entropy T*S    EENTRO =        -0.01386368
  eigenvalues    EBANDS =      -461.92910907
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06633226 eV

  energy without entropy =      -76.05246859  energy(sigma->0) =      -76.05940043


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




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


    POTLOK:  cpu time      0.1007: real time      0.1008
    SETDIJ:  cpu time      2.8493: real time      2.8506
     EDDAV:  cpu time      1.9249: real time      1.9255
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3066: real time      0.3067
    MIXING:  cpu time      0.1056: real time      0.1056
    --------------------------------------------
      LOOP:  cpu time      5.2879: real time      5.2900

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.4193957E-05  (-0.6622743E-07)
 number of electron     126.0000013 magnetization       0.5513935
 augmentation part       37.8250664 magnetization       0.3008927

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007235 electrons x Angstroem
 Tr[quadrupol]      -640.596669

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064559 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18706E-03    rms(broyden)= 0.18704E-03
  rms(prec ) = 0.21701E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9111
  2.5248  1.7249  1.2417  1.0970  0.6468  0.6468  0.1240  0.4367  0.3798  0.2884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49052843
  Ewald energy   TEWEN  =     30092.34273940
  -Hartree energ DENC   =    -39525.98511700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58442435
  PAW double counting   =     11176.15911168   -10871.44396434
  entropy T*S    EENTRO =        -0.01384471
  eigenvalues    EBANDS =      -461.93121621
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06633646 eV

  energy without entropy =      -76.05249175  energy(sigma->0) =      -76.05941410


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




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


    POTLOK:  cpu time      0.1004: real time      0.1006
    SETDIJ:  cpu time      2.8532: real time      2.8542
     EDDAV:  cpu time      1.8830: real time      1.8836
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3064: real time      0.3065
    MIXING:  cpu time      0.1179: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time      5.2618: real time      5.2636

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2803710E-05  (-0.1386433E-07)
 number of electron     126.0000013 magnetization       0.5512786
 augmentation part       37.8250618 magnetization       0.3008954

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007258 electrons x Angstroem
 Tr[quadrupol]      -640.596703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064767 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18587E-03    rms(broyden)= 0.18587E-03
  rms(prec ) = 0.19850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9297
  2.5176  1.9472  1.3294  1.1466  0.7916  0.7916  0.1240  0.4716  0.4388  0.3794
  0.2889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49073632
  Ewald energy   TEWEN  =     30092.34273940
  -Hartree energ DENC   =    -39525.98573961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58441294
  PAW double counting   =     11176.15480322   -10871.43964069
  entropy T*S    EENTRO =        -0.01383537
  eigenvalues    EBANDS =      -461.93081742
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06633926 eV

  energy without entropy =      -76.05250389  energy(sigma->0) =      -76.05942158


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




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


    POTLOK:  cpu time      0.1117: real time      0.1117
    SETDIJ:  cpu time      2.8439: real time      2.8448
     EDDAV:  cpu time      1.9351: real time      1.9356
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3118: real time      0.3118
    MIXING:  cpu time      0.1176: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time      5.3210: real time      5.3224

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.1482280E-05  (-0.5901739E-08)
 number of electron     126.0000013 magnetization       0.5510716
 augmentation part       37.8250575 magnetization       0.3007494

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007271 electrons x Angstroem
 Tr[quadrupol]      -640.596707

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064884 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19509E-03    rms(broyden)= 0.19509E-03
  rms(prec ) = 0.22841E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0224
  2.6328  2.6328  1.7237  1.0347  0.9954  0.9954  0.1240  0.5756  0.2886  0.3768
  0.4555  0.4334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49085280
  Ewald energy   TEWEN  =     30092.34273940
  -Hartree energ DENC   =    -39525.98549903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58439433
  PAW double counting   =     11176.14955408   -10871.43437836
  entropy T*S    EENTRO =        -0.01383118
  eigenvalues    EBANDS =      -461.93117474
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06634074 eV

  energy without entropy =      -76.05250956  energy(sigma->0) =      -76.05942515


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




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


    POTLOK:  cpu time      0.1139: real time      0.1140
    SETDIJ:  cpu time      2.8467: real time      2.8473
     EDDAV:  cpu time      1.8835: real time      1.8837
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8449: real time      4.8459

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4447575E-06  (-0.1372999E-07)
 number of electron     126.0000013 magnetization       0.5510716
 augmentation part       37.8250575 magnetization       0.3007494

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007255 electrons x Angstroem
 Tr[quadrupol]      -640.596683

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064737 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49070596
  Ewald energy   TEWEN  =     30092.34273940
  -Hartree energ DENC   =    -39525.98510984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58440717
  PAW double counting   =     11176.14252833   -10871.42735829
  entropy T*S    EENTRO =        -0.01383470
  eigenvalues    EBANDS =      -461.93142117
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06634119 eV

  energy without entropy =      -76.05250649  energy(sigma->0) =      -76.05942384


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7764       2 -73.8098       3 -73.8099       4 -73.8096       5 -74.1280
       6 -74.1255       7 -74.3528       8 -74.1267       9 -74.3535      10 -74.3256
      11 -74.3392      12 -73.5236      13 -77.0377
 
 
 
 E-fermi :   0.0063     XC(G=0):  -5.4790     alpha+bet : -5.6401

 val. band max:       -0.0350715182   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0439711709   @ k =   0.5000   0.0000   0.0000
 fundamental gap:      0.0790426892
 Fermi energy:         0.0063492412

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6381      1.00000
      2      -9.2359      1.00000
      3      -7.7099      1.00000
      4      -7.2374      1.00000
      5      -7.0922      1.00000
      6      -7.0831      1.00000
      7      -6.8079      1.00000
      8      -6.6750      1.00000
      9      -6.6743      1.00000
     10      -6.6614      1.00000
     11      -6.2361      1.00000
     12      -6.2347      1.00000
     13      -6.2202      1.00000
     14      -5.8878      1.00000
     15      -5.8835      1.00000
     16      -5.8590      1.00000
     17      -5.4811      1.00000
     18      -5.4454      1.00000
     19      -4.5143      1.00000
     20      -4.3098      1.00000
     21      -4.1808      1.00000
     22      -4.1767      1.00000
     23      -4.0000      1.00000
     24      -3.9887      1.00000
     25      -3.9446      1.00000
     26      -3.7196      1.00000
     27      -3.7187      1.00000
     28      -3.3391      1.00000
     29      -3.3244      1.00000
     30      -3.3229      1.00000
     31      -3.2175      1.00000
     32      -3.2038      1.00000
     33      -2.9549      1.00000
     34      -2.8703      1.00000
     35      -2.8636      1.00000
     36      -2.7959      1.00000
     37      -2.4722      1.00000
     38      -2.4684      1.00000
     39      -2.3384      1.00000
     40      -1.7138      1.00000
     41      -1.5913      1.00000
     42      -1.5880      1.00000
     43      -1.4339      1.00000
     44      -1.4338      1.00000
     45      -1.1975      1.00000
     46      -1.1936      1.00000
     47      -1.0340      1.00000
     48      -0.7337      1.00000
     49      -0.7256      1.00000
     50      -0.5442      1.00000
     51      -0.4670      1.00000
     52      -0.4618      1.00000
     53      -0.4600      1.00000
     54      -0.2448      1.00000
     55      -0.2440      1.00000
     56      -0.2016      1.00000
     57      -0.0966      0.99820
     58      -0.0888      0.99644
     59      -0.0413      0.91092
     60      -0.0352      0.88015
     61      -0.0351      0.87931
     62       0.0859      0.01226
     63       0.3141      0.00000
     64       0.3231      0.00000
     65       0.3481      0.00000
     66       0.3850      0.00000
     67       0.3959      0.00000
     68       0.8529      0.00000
     69       1.2987      0.00000
     70       1.3067      0.00000
     71       1.6633      0.00000
     72       2.5803      0.00000
     73       2.5857      0.00000
     74       2.7237      0.00000
     75       2.7496      0.00000
     76       2.7534      0.00000
     77       4.2376      0.00000
     78       5.4862      0.00000
     79       5.8572      0.00000
     80       5.9222      0.00000
     81       5.9274      0.00000
     82       6.0300      0.00000
     83       6.2916      0.00000
     84       6.3042      0.00000
     85       6.6424      0.00000
     86       6.7835      0.00000
     87       7.3381      0.00000
     88       7.6705      0.00000
     89       7.6992      0.00000
     90       8.3347      0.00000
     91       8.6907      0.00000
     92       9.4600      0.00000
     93       9.7209      0.00000
     94       9.7227      0.00000
     95      10.6340      0.00000
     96      10.6353      0.00000
     97      10.8647      0.00000
     98      11.1005      0.00000
     99      11.1028      0.00000
    100      11.1240      0.00000
    101      11.2049      0.00000
    102      11.2051      0.00000
    103      11.2648      0.00000
    104      11.6370      0.00000
    105      12.1135      0.00000
    106      12.2629      0.00000
    107      12.2646      0.00000
    108      12.3313      0.00000
    109      12.6308      0.00000
    110      12.6316      0.00000
    111      12.7243      0.00000
    112      12.7606      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6076      1.00000
      2      -7.7753      1.00000
      3      -7.4069      1.00000
      4      -6.9569      1.00000
      5      -6.4539      1.00000
      6      -6.3221      1.00000
      7      -6.0655      1.00000
      8      -5.8827      1.00000
      9      -5.7356      1.00000
     10      -5.6247      1.00000
     11      -5.5867      1.00000
     12      -5.4634      1.00000
     13      -5.3571      1.00000
     14      -5.1184      1.00000
     15      -5.0841      1.00000
     16      -5.0677      1.00000
     17      -4.9590      1.00000
     18      -4.7504      1.00000
     19      -4.7323      1.00000
     20      -4.6547      1.00000
     21      -4.4035      1.00000
     22      -4.3208      1.00000
     23      -4.2804      1.00000
     24      -4.2200      1.00000
     25      -4.1900      1.00000
     26      -4.1812      1.00000
     27      -3.8475      1.00000
     28      -3.7646      1.00000
     29      -3.6450      1.00000
     30      -3.5909      1.00000
     31      -3.4149      1.00000
     32      -3.3214      1.00000
     33      -3.2436      1.00000
     34      -3.1290      1.00000
     35      -3.0973      1.00000
     36      -3.0765      1.00000
     37      -3.0046      1.00000
     38      -2.9050      1.00000
     39      -2.8634      1.00000
     40      -2.7473      1.00000
     41      -2.6115      1.00000
     42      -2.5630      1.00000
     43      -2.4730      1.00000
     44      -2.3292      1.00000
     45      -2.2350      1.00000
     46      -2.1694      1.00000
     47      -2.1080      1.00000
     48      -2.0293      1.00000
     49      -1.9026      1.00000
     50      -1.7906      1.00000
     51      -1.7519      1.00000
     52      -1.6602      1.00000
     53      -1.6313      1.00000
     54      -1.5540      1.00000
     55      -1.2612      1.00000
     56      -1.1090      1.00000
     57      -1.0910      1.00000
     58      -0.9223      1.00000
     59      -0.7470      1.00000
     60      -0.6596      1.00000
     61      -0.5900      1.00000
     62      -0.3493      1.00000
     63      -0.3018      1.00000
     64      -0.1428      0.99999
     65       0.0440      0.14364
     66       0.1750      0.00000
     67       0.3750      0.00000
     68       0.9587      0.00000
     69       1.7446      0.00000
     70       1.9259      0.00000
     71       2.0358      0.00000
     72       2.2454      0.00000
     73       3.1800      0.00000
     74       3.4855      0.00000
     75       4.6106      0.00000
     76       4.7949      0.00000
     77       5.2622      0.00000
     78       5.4715      0.00000
     79       6.7517      0.00000
     80       6.9218      0.00000
     81       7.3854      0.00000
     82       7.4631      0.00000
     83       7.6029      0.00000
     84       7.6602      0.00000
     85       7.8602      0.00000
     86       7.9853      0.00000
     87       8.0486      0.00000
     88       8.3693      0.00000
     89       8.3989      0.00000
     90       8.4961      0.00000
     91       9.5852      0.00000
     92       9.6802      0.00000
     93       9.7290      0.00000
     94       9.7496      0.00000
     95       9.7685      0.00000
     96       9.8829      0.00000
     97      10.1574      0.00000
     98      10.2697      0.00000
     99      10.5938      0.00000
    100      10.7787      0.00000
    101      11.1362      0.00000
    102      11.1877      0.00000
    103      11.5894      0.00000
    104      11.8258      0.00000
    105      11.9655      0.00000
    106      12.1565      0.00000
    107      12.5364      0.00000
    108      12.6426      0.00000
    109      12.7915      0.00000
    110      12.8249      0.00000
    111      12.9518      0.00000
    112      12.9751      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6067      1.00000
      2      -7.7896      1.00000
      3      -7.4076      1.00000
      4      -6.9602      1.00000
      5      -6.4282      1.00000
      6      -6.3139      1.00000
      7      -6.0715      1.00000
      8      -5.8815      1.00000
      9      -5.7381      1.00000
     10      -5.6179      1.00000
     11      -5.5881      1.00000
     12      -5.4680      1.00000
     13      -5.3552      1.00000
     14      -5.1174      1.00000
     15      -5.0900      1.00000
     16      -5.0658      1.00000
     17      -4.9573      1.00000
     18      -4.7503      1.00000
     19      -4.7367      1.00000
     20      -4.6745      1.00000
     21      -4.4024      1.00000
     22      -4.3227      1.00000
     23      -4.2802      1.00000
     24      -4.2212      1.00000
     25      -4.1925      1.00000
     26      -4.1792      1.00000
     27      -3.8453      1.00000
     28      -3.7652      1.00000
     29      -3.6403      1.00000
     30      -3.5934      1.00000
     31      -3.4147      1.00000
     32      -3.3166      1.00000
     33      -3.2401      1.00000
     34      -3.1293      1.00000
     35      -3.0988      1.00000
     36      -3.0761      1.00000
     37      -3.0052      1.00000
     38      -2.8989      1.00000
     39      -2.8629      1.00000
     40      -2.7514      1.00000
     41      -2.6129      1.00000
     42      -2.5574      1.00000
     43      -2.5037      1.00000
     44      -2.3258      1.00000
     45      -2.2347      1.00000
     46      -2.1762      1.00000
     47      -2.1019      1.00000
     48      -2.0262      1.00000
     49      -1.9020      1.00000
     50      -1.7911      1.00000
     51      -1.7504      1.00000
     52      -1.6564      1.00000
     53      -1.6349      1.00000
     54      -1.5554      1.00000
     55      -1.2557      1.00000
     56      -1.1111      1.00000
     57      -1.0905      1.00000
     58      -0.9237      1.00000
     59      -0.7484      1.00000
     60      -0.6571      1.00000
     61      -0.5910      1.00000
     62      -0.3431      1.00000
     63      -0.3032      1.00000
     64      -0.1450      0.99999
     65       0.0448      0.13855
     66       0.1764      0.00000
     67       0.3718      0.00000
     68       0.9792      0.00000
     69       1.7444      0.00000
     70       1.9536      0.00000
     71       2.0362      0.00000
     72       2.2454      0.00000
     73       3.1750      0.00000
     74       3.4796      0.00000
     75       4.6126      0.00000
     76       4.8046      0.00000
     77       5.2504      0.00000
     78       5.4713      0.00000
     79       6.7508      0.00000
     80       6.9239      0.00000
     81       7.3869      0.00000
     82       7.4638      0.00000
     83       7.6036      0.00000
     84       7.6621      0.00000
     85       7.8573      0.00000
     86       7.9830      0.00000
     87       8.0524      0.00000
     88       8.3626      0.00000
     89       8.3877      0.00000
     90       8.5054      0.00000
     91       9.5641      0.00000
     92       9.6822      0.00000
     93       9.7280      0.00000
     94       9.7495      0.00000
     95       9.7665      0.00000
     96       9.8850      0.00000
     97      10.1598      0.00000
     98      10.2417      0.00000
     99      10.5953      0.00000
    100      10.7884      0.00000
    101      11.1356      0.00000
    102      11.1872      0.00000
    103      11.5907      0.00000
    104      11.8273      0.00000
    105      11.9744      0.00000
    106      12.1570      0.00000
    107      12.5441      0.00000
    108      12.6414      0.00000
    109      12.7914      0.00000
    110      12.8275      0.00000
    111      12.9523      0.00000
    112      12.9811      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6072      1.00000
      2      -7.7825      1.00000
      3      -7.4073      1.00000
      4      -6.9586      1.00000
      5      -6.4425      1.00000
      6      -6.3171      1.00000
      7      -6.0681      1.00000
      8      -5.8821      1.00000
      9      -5.7368      1.00000
     10      -5.6213      1.00000
     11      -5.5873      1.00000
     12      -5.4656      1.00000
     13      -5.3561      1.00000
     14      -5.1180      1.00000
     15      -5.0868      1.00000
     16      -5.0668      1.00000
     17      -4.9583      1.00000
     18      -4.7510      1.00000
     19      -4.7341      1.00000
     20      -4.6644      1.00000
     21      -4.4030      1.00000
     22      -4.3218      1.00000
     23      -4.2803      1.00000
     24      -4.2207      1.00000
     25      -4.1911      1.00000
     26      -4.1802      1.00000
     27      -3.8464      1.00000
     28      -3.7649      1.00000
     29      -3.6427      1.00000
     30      -3.5921      1.00000
     31      -3.4148      1.00000
     32      -3.3190      1.00000
     33      -3.2419      1.00000
     34      -3.1291      1.00000
     35      -3.0981      1.00000
     36      -3.0763      1.00000
     37      -3.0049      1.00000
     38      -2.9020      1.00000
     39      -2.8632      1.00000
     40      -2.7493      1.00000
     41      -2.6122      1.00000
     42      -2.5606      1.00000
     43      -2.4879      1.00000
     44      -2.3275      1.00000
     45      -2.2348      1.00000
     46      -2.1729      1.00000
     47      -2.1049      1.00000
     48      -2.0278      1.00000
     49      -1.9023      1.00000
     50      -1.7908      1.00000
     51      -1.7513      1.00000
     52      -1.6586      1.00000
     53      -1.6329      1.00000
     54      -1.5547      1.00000
     55      -1.2584      1.00000
     56      -1.1101      1.00000
     57      -1.0907      1.00000
     58      -0.9230      1.00000
     59      -0.7476      1.00000
     60      -0.6585      1.00000
     61      -0.5905      1.00000
     62      -0.3462      1.00000
     63      -0.3025      1.00000
     64      -0.1438      0.99999
     65       0.0444      0.14110
     66       0.1755      0.00000
     67       0.3734      0.00000
     68       0.9692      0.00000
     69       1.7445      0.00000
     70       1.9396      0.00000
     71       2.0359      0.00000
     72       2.2454      0.00000
     73       3.1772      0.00000
     74       3.4829      0.00000
     75       4.6116      0.00000
     76       4.7997      0.00000
     77       5.2559      0.00000
     78       5.4720      0.00000
     79       6.7512      0.00000
     80       6.9228      0.00000
     81       7.3861      0.00000
     82       7.4634      0.00000
     83       7.6032      0.00000
     84       7.6611      0.00000
     85       7.8588      0.00000
     86       7.9841      0.00000
     87       8.0505      0.00000
     88       8.3650      0.00000
     89       8.3945      0.00000
     90       8.5004      0.00000
     91       9.5746      0.00000
     92       9.6812      0.00000
     93       9.7284      0.00000
     94       9.7497      0.00000
     95       9.7676      0.00000
     96       9.8839      0.00000
     97      10.1586      0.00000
     98      10.2556      0.00000
     99      10.5946      0.00000
    100      10.7835      0.00000
    101      11.1360      0.00000
    102      11.1874      0.00000
    103      11.5901      0.00000
    104      11.8267      0.00000
    105      11.9699      0.00000
    106      12.1568      0.00000
    107      12.5402      0.00000
    108      12.6420      0.00000
    109      12.7915      0.00000
    110      12.8262      0.00000
    111      12.9520      0.00000
    112      12.9780      0.00000
 Fermi energy:         0.0063492412

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6467      1.00000
      2      -9.2234      1.00000
      3      -7.7131      1.00000
      4      -7.2163      1.00000
      5      -7.0987      1.00000
      6      -7.0893      1.00000
      7      -6.8021      1.00000
      8      -6.6110      1.00000
      9      -6.6104      1.00000
     10      -6.5737      1.00000
     11      -6.2241      1.00000
     12      -6.2226      1.00000
     13      -6.2081      1.00000
     14      -5.8701      1.00000
     15      -5.8644      1.00000
     16      -5.8270      1.00000
     17      -5.4754      1.00000
     18      -5.4405      1.00000
     19      -4.5157      1.00000
     20      -4.2770      1.00000
     21      -4.1769      1.00000
     22      -4.1719      1.00000
     23      -3.9697      1.00000
     24      -3.9594      1.00000
     25      -3.9109      1.00000
     26      -3.6148      1.00000
     27      -3.6135      1.00000
     28      -3.3266      1.00000
     29      -3.3004      1.00000
     30      -3.2994      1.00000
     31      -3.2157      1.00000
     32      -3.2011      1.00000
     33      -2.9208      1.00000
     34      -2.8360      1.00000
     35      -2.8302      1.00000
     36      -2.7932      1.00000
     37      -2.4675      1.00000
     38      -2.4638      1.00000
     39      -2.3361      1.00000
     40      -1.7151      1.00000
     41      -1.5581      1.00000
     42      -1.5541      1.00000
     43      -1.3978      1.00000
     44      -1.3976      1.00000
     45      -1.1895      1.00000
     46      -1.1855      1.00000
     47      -1.0121      1.00000
     48      -0.7229      1.00000
     49      -0.7145      1.00000
     50      -0.5366      1.00000
     51      -0.4440      1.00000
     52      -0.4386      1.00000
     53      -0.4361      1.00000
     54      -0.2164      1.00000
     55      -0.2157      1.00000
     56      -0.1788      1.00000
     57      -0.0789      0.99207
     58      -0.0723      0.98698
     59      -0.0397      0.90356
     60       0.1154      0.00102
     61       0.1169      0.00088
     62       0.1502      0.00002
     63       0.3204      0.00000
     64       0.3313      0.00000
     65       0.3718      0.00000
     66       0.4107      0.00000
     67       0.4191      0.00000
     68       0.8530      0.00000
     69       1.2982      0.00000
     70       1.3062      0.00000
     71       1.6821      0.00000
     72       2.5918      0.00000
     73       2.5968      0.00000
     74       2.7478      0.00000
     75       2.7885      0.00000
     76       2.7926      0.00000
     77       4.2513      0.00000
     78       5.4386      0.00000
     79       5.8396      0.00000
     80       5.9418      0.00000
     81       5.9468      0.00000
     82       6.0375      0.00000
     83       6.3066      0.00000
     84       6.3203      0.00000
     85       6.5193      0.00000
     86       6.8205      0.00000
     87       7.3319      0.00000
     88       7.6853      0.00000
     89       7.7132      0.00000
     90       8.2522      0.00000
     91       8.6532      0.00000
     92       9.4655      0.00000
     93       9.7253      0.00000
     94       9.7270      0.00000
     95      10.6438      0.00000
     96      10.6451      0.00000
     97      10.8376      0.00000
     98      11.0974      0.00000
     99      11.0997      0.00000
    100      11.1089      0.00000
    101      11.1971      0.00000
    102      11.1973      0.00000
    103      11.2553      0.00000
    104      11.5860      0.00000
    105      12.0536      0.00000
    106      12.1932      0.00000
    107      12.1955      0.00000
    108      12.2823      0.00000
    109      12.5340      0.00000
    110      12.5359      0.00000
    111      12.6150      0.00000
    112      12.7694      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6162      1.00000
      2      -7.7722      1.00000
      3      -7.3937      1.00000
      4      -6.9459      1.00000
      5      -6.4600      1.00000
      6      -6.3212      1.00000
      7      -6.0557      1.00000
      8      -5.8579      1.00000
      9      -5.7006      1.00000
     10      -5.6087      1.00000
     11      -5.5615      1.00000
     12      -5.4467      1.00000
     13      -5.3325      1.00000
     14      -5.0569      1.00000
     15      -5.0469      1.00000
     16      -4.9903      1.00000
     17      -4.9398      1.00000
     18      -4.7356      1.00000
     19      -4.7142      1.00000
     20      -4.6419      1.00000
     21      -4.3827      1.00000
     22      -4.2646      1.00000
     23      -4.2309      1.00000
     24      -4.1913      1.00000
     25      -4.1693      1.00000
     26      -4.1469      1.00000
     27      -3.8200      1.00000
     28      -3.7429      1.00000
     29      -3.6474      1.00000
     30      -3.5760      1.00000
     31      -3.3938      1.00000
     32      -3.3107      1.00000
     33      -3.2342      1.00000
     34      -3.1245      1.00000
     35      -3.0763      1.00000
     36      -3.0577      1.00000
     37      -2.9939      1.00000
     38      -2.8860      1.00000
     39      -2.8467      1.00000
     40      -2.7329      1.00000
     41      -2.5675      1.00000
     42      -2.5217      1.00000
     43      -2.4583      1.00000
     44      -2.2765      1.00000
     45      -2.1409      1.00000
     46      -2.1329      1.00000
     47      -2.0820      1.00000
     48      -2.0030      1.00000
     49      -1.8771      1.00000
     50      -1.7761      1.00000
     51      -1.7311      1.00000
     52      -1.6500      1.00000
     53      -1.6045      1.00000
     54      -1.5382      1.00000
     55      -1.2262      1.00000
     56      -1.0770      1.00000
     57      -1.0572      1.00000
     58      -0.8976      1.00000
     59      -0.7206      1.00000
     60      -0.6355      1.00000
     61      -0.5634      1.00000
     62      -0.3220      1.00000
     63      -0.2808      1.00000
     64      -0.1106      0.99953
     65       0.0961      0.00556
     66       0.2394      0.00000
     67       0.3747      0.00000
     68       0.9601      0.00000
     69       1.7658      0.00000
     70       1.9346      0.00000
     71       2.0823      0.00000
     72       2.2871      0.00000
     73       3.1854      0.00000
     74       3.4955      0.00000
     75       4.6187      0.00000
     76       4.8068      0.00000
     77       5.2769      0.00000
     78       5.4803      0.00000
     79       6.7353      0.00000
     80       6.8937      0.00000
     81       7.4091      0.00000
     82       7.4812      0.00000
     83       7.5825      0.00000
     84       7.6333      0.00000
     85       7.8544      0.00000
     86       7.8731      0.00000
     87       7.9292      0.00000
     88       8.3716      0.00000
     89       8.4017      0.00000
     90       8.4881      0.00000
     91       9.5947      0.00000
     92       9.6419      0.00000
     93       9.6956      0.00000
     94       9.7192      0.00000
     95       9.7227      0.00000
     96       9.8182      0.00000
     97      10.1108      0.00000
     98      10.2501      0.00000
     99      10.5839      0.00000
    100      10.7641      0.00000
    101      10.9950      0.00000
    102      11.0575      0.00000
    103      11.5722      0.00000
    104      11.8007      0.00000
    105      11.9494      0.00000
    106      12.1403      0.00000
    107      12.5136      0.00000
    108      12.6035      0.00000
    109      12.7519      0.00000
    110      12.7721      0.00000
    111      12.9198      0.00000
    112      12.9829      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6153      1.00000
      2      -7.7867      1.00000
      3      -7.3944      1.00000
      4      -6.9488      1.00000
      5      -6.4347      1.00000
      6      -6.3129      1.00000
      7      -6.0621      1.00000
      8      -5.8565      1.00000
      9      -5.7025      1.00000
     10      -5.6020      1.00000
     11      -5.5627      1.00000
     12      -5.4517      1.00000
     13      -5.3308      1.00000
     14      -5.0613      1.00000
     15      -5.0457      1.00000
     16      -4.9917      1.00000
     17      -4.9372      1.00000
     18      -4.7353      1.00000
     19      -4.7193      1.00000
     20      -4.6611      1.00000
     21      -4.3821      1.00000
     22      -4.2686      1.00000
     23      -4.2286      1.00000
     24      -4.1930      1.00000
     25      -4.1700      1.00000
     26      -4.1456      1.00000
     27      -3.8175      1.00000
     28      -3.7435      1.00000
     29      -3.6419      1.00000
     30      -3.5784      1.00000
     31      -3.3933      1.00000
     32      -3.3059      1.00000
     33      -3.2310      1.00000
     34      -3.1251      1.00000
     35      -3.0778      1.00000
     36      -3.0573      1.00000
     37      -2.9946      1.00000
     38      -2.8792      1.00000
     39      -2.8462      1.00000
     40      -2.7369      1.00000
     41      -2.5691      1.00000
     42      -2.5166      1.00000
     43      -2.4891      1.00000
     44      -2.2707      1.00000
     45      -2.1409      1.00000
     46      -2.1394      1.00000
     47      -2.0780      1.00000
     48      -2.0006      1.00000
     49      -1.8765      1.00000
     50      -1.7762      1.00000
     51      -1.7292      1.00000
     52      -1.6457      1.00000
     53      -1.6079      1.00000
     54      -1.5398      1.00000
     55      -1.2206      1.00000
     56      -1.0792      1.00000
     57      -1.0564      1.00000
     58      -0.8988      1.00000
     59      -0.7218      1.00000
     60      -0.6332      1.00000
     61      -0.5645      1.00000
     62      -0.3157      1.00000
     63      -0.2821      1.00000
     64      -0.1128      0.99962
     65       0.0969      0.00523
     66       0.2409      0.00000
     67       0.3707      0.00000
     68       0.9809      0.00000
     69       1.7656      0.00000
     70       1.9620      0.00000
     71       2.0824      0.00000
     72       2.2874      0.00000
     73       3.1802      0.00000
     74       3.4896      0.00000
     75       4.6208      0.00000
     76       4.8162      0.00000
     77       5.2651      0.00000
     78       5.4803      0.00000
     79       6.7343      0.00000
     80       6.8957      0.00000
     81       7.4105      0.00000
     82       7.4815      0.00000
     83       7.5837      0.00000
     84       7.6348      0.00000
     85       7.8523      0.00000
     86       7.8701      0.00000
     87       7.9328      0.00000
     88       8.3661      0.00000
     89       8.3905      0.00000
     90       8.4965      0.00000
     91       9.5734      0.00000
     92       9.6441      0.00000
     93       9.6952      0.00000
     94       9.7187      0.00000
     95       9.7220      0.00000
     96       9.8198      0.00000
     97      10.1126      0.00000
     98      10.2219      0.00000
     99      10.5854      0.00000
    100      10.7736      0.00000
    101      10.9944      0.00000
    102      11.0570      0.00000
    103      11.5734      0.00000
    104      11.8026      0.00000
    105      11.9585      0.00000
    106      12.1408      0.00000
    107      12.5200      0.00000
    108      12.6025      0.00000
    109      12.7529      0.00000
    110      12.7734      0.00000
    111      12.9203      0.00000
    112      12.9887      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6157      1.00000
      2      -7.7795      1.00000
      3      -7.3941      1.00000
      4      -6.9474      1.00000
      5      -6.4487      1.00000
      6      -6.3162      1.00000
      7      -6.0586      1.00000
      8      -5.8572      1.00000
      9      -5.7015      1.00000
     10      -5.6054      1.00000
     11      -5.5620      1.00000
     12      -5.4491      1.00000
     13      -5.3316      1.00000
     14      -5.0590      1.00000
     15      -5.0463      1.00000
     16      -4.9911      1.00000
     17      -4.9386      1.00000
     18      -4.7360      1.00000
     19      -4.7163      1.00000
     20      -4.6514      1.00000
     21      -4.3824      1.00000
     22      -4.2666      1.00000
     23      -4.2299      1.00000
     24      -4.1920      1.00000
     25      -4.1697      1.00000
     26      -4.1462      1.00000
     27      -3.8187      1.00000
     28      -3.7432      1.00000
     29      -3.6447      1.00000
     30      -3.5771      1.00000
     31      -3.3936      1.00000
     32      -3.3083      1.00000
     33      -3.2326      1.00000
     34      -3.1248      1.00000
     35      -3.0770      1.00000
     36      -3.0575      1.00000
     37      -2.9943      1.00000
     38      -2.8826      1.00000
     39      -2.8464      1.00000
     40      -2.7349      1.00000
     41      -2.5683      1.00000
     42      -2.5197      1.00000
     43      -2.4731      1.00000
     44      -2.2735      1.00000
     45      -2.1409      1.00000
     46      -2.1362      1.00000
     47      -2.0801      1.00000
     48      -2.0018      1.00000
     49      -1.8768      1.00000
     50      -1.7761      1.00000
     51      -1.7303      1.00000
     52      -1.6480      1.00000
     53      -1.6061      1.00000
     54      -1.5389      1.00000
     55      -1.2234      1.00000
     56      -1.0782      1.00000
     57      -1.0567      1.00000
     58      -0.8982      1.00000
     59      -0.7211      1.00000
     60      -0.6345      1.00000
     61      -0.5640      1.00000
     62      -0.3188      1.00000
     63      -0.2814      1.00000
     64      -0.1116      0.99958
     65       0.0965      0.00540
     66       0.2399      0.00000
     67       0.3728      0.00000
     68       0.9707      0.00000
     69       1.7657      0.00000
     70       1.9482      0.00000
     71       2.0823      0.00000
     72       2.2873      0.00000
     73       3.1825      0.00000
     74       3.4929      0.00000
     75       4.6197      0.00000
     76       4.8115      0.00000
     77       5.2707      0.00000
     78       5.4808      0.00000
     79       6.7348      0.00000
     80       6.8947      0.00000
     81       7.4098      0.00000
     82       7.4814      0.00000
     83       7.5832      0.00000
     84       7.6340      0.00000
     85       7.8533      0.00000
     86       7.8717      0.00000
     87       7.9310      0.00000
     88       8.3680      0.00000
     89       8.3974      0.00000
     90       8.4919      0.00000
     91       9.5840      0.00000
     92       9.6429      0.00000
     93       9.6954      0.00000
     94       9.7190      0.00000
     95       9.7225      0.00000
     96       9.8190      0.00000
     97      10.1118      0.00000
     98      10.2359      0.00000
     99      10.5847      0.00000
    100      10.7688      0.00000
    101      10.9948      0.00000
    102      11.0572      0.00000
    103      11.5728      0.00000
    104      11.8018      0.00000
    105      11.9539      0.00000
    106      12.1406      0.00000
    107      12.5168      0.00000
    108      12.6030      0.00000
    109      12.7524      0.00000
    110      12.7727      0.00000
    111      12.9201      0.00000
    112      12.9857      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  -6.508   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  -6.698   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  -6.523  -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  -6.608
 -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  -6.624  -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  -6.624   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  -0.001   0.001  -0.255   0.000  -1.692   0.001  -0.000   0.053   0.000  -0.000   0.000  -0.000  -0.000  -0.064   0.000
 -0.001   4.584  -0.000  -0.001  -0.255   0.001  -2.655   0.000   0.001   0.068  -0.000   0.000  -0.285   0.000   0.000   0.021
  0.001  -0.000   4.422   0.002   0.000  -0.000   0.000  -2.878  -0.001  -0.000   1.026  -0.175   0.000  -0.353  -0.000  -0.000
 -0.255  -0.001   0.002   4.584  -0.001   0.068   0.001  -0.001  -2.655   0.001   0.001  -0.000   0.000  -0.000  -0.285  -0.000
  0.000  -0.255   0.000  -0.001   2.533   0.000   0.053  -0.000   0.001  -1.692   0.000  -0.000  -0.064  -0.000  -0.000   0.003
 -1.692   0.001  -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
  0.001  -2.655   0.000   0.001   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  -0.001  -0.000   0.000  -0.000   3.112   0.001   0.000  -0.824   0.085  -0.000   0.400   0.000   0.000
  0.053   0.001  -0.001  -2.655   0.001   0.077  -0.000   0.001   2.606  -0.000  -0.000   0.000  -0.000   0.000   0.271   0.000
  0.000   0.068  -0.000   0.001  -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   0.001   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)        -0.016         0.035
    CHARGE:  cpu time      0.3652: real time      0.3653
    FORLOC:  cpu time      0.0101: real time      0.0101
    FORNL :  cpu time      2.7177: real time      2.7179
    STRESS:  cpu time      4.3703: real time      4.3709
    FORCOR:  cpu time      0.0607: real time      0.0607
    FORHAR:  cpu time      0.0119: real time      0.0119
    MIXING:  cpu time      0.1207: real time      0.1207
    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   36959.29751 36959.31927-43826.28729     2.89192     0.03560     2.16531
  Hartree 38883.69897 38883.71070-38241.42036     0.93616     0.00718     0.66320
  E(xc)    -560.23298  -560.23292  -566.16603     0.00608     0.00001     0.00097
  Local  -78059.91449-78059.95015 79731.27156    -3.44578    -0.03547    -2.58702
  n-local    30.27364    30.27342    33.05783     0.14117     0.00197     0.14089
  augment   623.92862   623.92941   663.66095    -0.10538    -0.00175    -0.08369
  Kinetic  1841.23140  1841.23274  1947.02382    -0.35397    -0.00505    -0.18202
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.29135   -13.29156     9.56645     0.07020     0.00248     0.11764
  in kB     -38.97925   -38.97987    28.05533     0.20587     0.00728     0.34501
  external pressure =      -16.63 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
 -----------------------------------------------------------------------------------------------
   -.855E-02 0.177E-04 0.188E+04   0.580E-02 -.264E-06 -.188E+04   0.194E-02 -.250E-04 -.132E+01   -.186E-04 0.226E-04 -.348E-03
   0.753E-02 -.128E+00 0.188E+04   -.574E-02 0.139E+00 -.188E+04   0.738E-03 -.113E-01 -.119E+01   0.196E-04 0.478E-04 -.407E-03
   -.112E+00 0.689E-01 0.188E+04   0.120E+00 -.727E-01 -.188E+04   -.752E-02 0.480E-02 -.119E+01   0.198E-04 -.231E-04 -.421E-03
   0.110E+00 0.594E-01 0.188E+04   -.120E+00 -.661E-01 -.188E+04   0.120E-01 0.656E-02 -.119E+01   -.234E-04 -.470E-04 -.447E-03
   -.125E+01 0.690E+00 0.115E+03   0.130E+01 -.717E+00 -.116E+03   -.782E-01 0.442E-01 0.114E+01   0.631E-04 0.478E-04 -.269E-03
   0.126E+01 0.759E+00 0.115E+03   -.131E+01 -.788E+00 -.115E+03   0.746E-01 0.440E-01 0.114E+01   -.459E-04 -.826E-04 -.550E-04
   0.599E-01 0.560E-03 0.126E+03   -.506E-01 -.437E-03 -.125E+03   -.818E-02 -.119E-03 0.309E+00   -.161E-03 -.136E-04 -.575E-04
   -.543E-01 -.145E+01 0.115E+03   0.568E-01 0.151E+01 -.116E+03   -.164E-02 -.883E-01 0.114E+01   0.126E-03 0.494E-04 -.177E-03
   0.617E+02 0.363E+02 -.161E+04   -.638E+02 -.375E+02 0.161E+04   0.201E+01 0.117E+01 0.320E+00   -.923E-04 0.368E-04 0.486E-03
   -.593E+02 0.336E+02 -.162E+04   0.614E+02 -.348E+02 0.162E+04   -.221E+01 0.127E+01 0.492E+00   0.861E-04 -.821E-04 0.148E-03
   -.109E+01 -.699E+02 -.162E+04   0.110E+01 0.723E+02 0.162E+04   -.143E-01 -.244E+01 0.409E+00   -.106E-03 0.731E-04 0.294E-03
   0.562E+00 -.585E-02 -.166E+04   -.572E+00 0.609E-02 0.166E+04   0.120E-01 -.144E-03 0.925E+00   0.281E-04 -.318E-04 0.228E-03
   -.151E+01 -.235E-01 -.145E+04   0.183E+01 0.309E-01 0.148E+04   -.203E+00 -.500E-02 -.319E+02   -.551E-04 0.143E-04 0.887E-05
 -----------------------------------------------------------------------------------------------
   0.411E+00 0.797E-02 0.309E+02   -.200E-14 0.300E-14 0.909E-12   -.411E+00 -.799E-02 -.309E+02   -.160E-03 0.115E-04 -.102E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000        -0.000797      0.000015     -1.045279
      4.15779      0.80017      8.00000         0.002571     -0.000697     -1.091762
      2.77186      3.20067      8.00000         0.000865      0.000983     -1.091230
      5.54372      3.20067      8.00000         0.002150     -0.000245     -1.092480
      5.54372      1.60033     10.26321        -0.029244      0.017501      0.862351
      2.77186      1.60033     10.26321         0.026484      0.014743      0.867750
      6.92965      4.00083     10.26321         0.001007     -0.000009      1.733802
      4.15779      4.00083     10.26321         0.001008     -0.032213      0.865081
      8.25407      4.76549     12.67384        -0.056518     -0.032817     -0.031162
      5.60522      4.76549     12.67384        -0.067394      0.039148      0.040052
      6.92965      2.47152     12.67384         0.000347     -0.008889      0.006260
      4.15779      2.40050     12.63223         0.001739      0.000069     -0.018042
      1.37093      0.80017     13.83974         0.117783      0.002410     -0.005340
 -----------------------------------------------------------------------------------
    total drift:                               -0.000284     -0.000004      0.000114


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06634119 eV

  energy  without entropy=      -76.05250649  energy(sigma->0) =      -76.05942384
 d Force =-0.3910523E-06[-0.353E-02, 0.353E-02]  d Energy =-0.5559712E-05 0.517E-05
 d Force = 0.6163183E-07[-0.549E-01, 0.549E-01]  d Ewald  = 0.6167102E-07-0.392E-10
 


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


    POTLOK:  cpu time      2.9786: real time      2.9791


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


 Finite differences progress:
  Degree of freedom:   1/  3
  Displacement:        2/  2
  Total:               2/  6
      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.3255: real time      0.3256
    FEWALD:  cpu time      0.0100: real time      0.0100
    ORTHCH:  cpu time      0.3158: real time      0.3160
     LOOP+:  cpu time     91.4741: real time     91.5025


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




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


    POTLOK:  cpu time      0.0900: real time      0.0901
    SETDIJ:  cpu time      2.8605: real time      2.8613
     EDDAV:  cpu time      2.2449: real time      2.2462
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3300: real time      0.3300
    MIXING:  cpu time      0.1050: real time      0.1050
    --------------------------------------------
      LOOP:  cpu time      5.6312: real time      5.6335

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2987472E-02  (-0.2359240E+00)
 number of electron     126.0000013 magnetization       0.5508290
 augmentation part       37.8251524 magnetization       0.3004644

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007255 electrons x Angstroem
 Tr[quadrupol]      -640.859919

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064740 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45702E-01    rms(broyden)= 0.45692E-01
  rms(prec ) = 0.46211E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49070919
  Ewald energy   TEWEN  =     30092.34289344
  -Hartree energ DENC   =    -39525.98121977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58415618
  PAW double counting   =     11176.14250043   -10871.42732174
  entropy T*S    EENTRO =        -0.01384880
  eigenvalues    EBANDS =      -461.93222415
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06335327 eV

  energy without entropy =      -76.04950447  energy(sigma->0) =      -76.05642887


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




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


    POTLOK:  cpu time      0.1266: real time      0.1270
    SETDIJ:  cpu time      2.8624: real time      2.8629
     EDDAV:  cpu time      2.3194: real time      2.3201
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3066: real time      0.3066
    MIXING:  cpu time      0.0946: real time      0.0946
    --------------------------------------------
      LOOP:  cpu time      5.7103: real time      5.7119

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.3306042E-02  (-0.3540534E-02)
 number of electron     126.0000013 magnetization       0.5508283
 augmentation part       37.8251615 magnetization       0.3002609

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007199 electrons x Angstroem
 Tr[quadrupol]      -640.859532

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064237 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36586E-01    rms(broyden)= 0.36584E-01
  rms(prec ) = 0.37208E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9136
  0.9136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49020640
  Ewald energy   TEWEN  =     30092.34289344
  -Hartree energ DENC   =    -39525.94938452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58292711
  PAW double counting   =     11176.40691941   -10871.69320180
  entropy T*S    EENTRO =        -0.01386231
  eigenvalues    EBANDS =      -461.96415899
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06665931 eV

  energy without entropy =      -76.05279700  energy(sigma->0) =      -76.05972816


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




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


    POTLOK:  cpu time      0.1015: real time      0.1016
    SETDIJ:  cpu time      2.8477: real time      2.8486
     EDDAV:  cpu time      2.4068: real time      2.4071
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3073: real time      0.3075
    MIXING:  cpu time      0.0959: real time      0.0959
    --------------------------------------------
      LOOP:  cpu time      5.7601: real time      5.7616

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.9005929E-04  (-0.2112542E-03)
 number of electron     126.0000013 magnetization       0.5507453
 augmentation part       37.8254342 magnetization       0.3005253

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007182 electrons x Angstroem
 Tr[quadrupol]      -640.859180

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064082 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14556E-01    rms(broyden)= 0.14555E-01
  rms(prec ) = 0.15870E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0780
  1.6131  0.5430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49005131
  Ewald energy   TEWEN  =     30092.34289344
  -Hartree energ DENC   =    -39525.96188910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58444756
  PAW double counting   =     11176.33263080   -10871.61889329
  entropy T*S    EENTRO =        -0.01382250
  eigenvalues    EBANDS =      -461.95298943
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06656925 eV

  energy without entropy =      -76.05274675  energy(sigma->0) =      -76.05965800


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




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


    POTLOK:  cpu time      0.1006: real time      0.1006
    SETDIJ:  cpu time      2.8407: real time      2.8417
     EDDAV:  cpu time      2.3142: real time      2.3155
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3062: real time      0.3062
    MIXING:  cpu time      0.0964: real time      0.0964
    --------------------------------------------
      LOOP:  cpu time      5.6588: real time      5.6612

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1709031E-03  (-0.1086694E-03)
 number of electron     126.0000013 magnetization       0.5509581
 augmentation part       37.8249211 magnetization       0.2995709

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007085 electrons x Angstroem
 Tr[quadrupol]      -640.859638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063220 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13281E-01    rms(broyden)= 0.13281E-01
  rms(prec ) = 0.13793E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1984
  2.2513  0.9173  0.4264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48918922
  Ewald energy   TEWEN  =     30092.34289344
  -Hartree energ DENC   =    -39525.98474391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58460900
  PAW double counting   =     11176.32395831   -10871.60900475
  entropy T*S    EENTRO =        -0.01394875
  eigenvalues    EBANDS =      -461.93035286
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06639835 eV

  energy without entropy =      -76.05244960  energy(sigma->0) =      -76.05942398


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




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


    POTLOK:  cpu time      0.1014: real time      0.1014
    SETDIJ:  cpu time      2.8399: real time      2.8404
     EDDAV:  cpu time      2.3266: real time      2.3274
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3212: real time      0.3213
    MIXING:  cpu time      0.0973: real time      0.0974
    --------------------------------------------
      LOOP:  cpu time      5.6873: real time      5.6888

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1064131E-03  (-0.7702055E-04)
 number of electron     126.0000013 magnetization       0.5507195
 augmentation part       37.8254258 magnetization       0.3069393

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009023 electrons x Angstroem
 Tr[quadrupol]      -640.862102

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.080509 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19061E-01    rms(broyden)= 0.19061E-01
  rms(prec ) = 0.22962E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9770
  2.3834  0.9551  0.4329  0.1365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50647365
  Ewald energy   TEWEN  =     30092.34289344
  -Hartree energ DENC   =    -39526.01744338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58392118
  PAW double counting   =     11176.24906066   -10871.53363983
  entropy T*S    EENTRO =        -0.01322972
  eigenvalues    EBANDS =      -461.91554272
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06650476 eV

  energy without entropy =      -76.05327504  energy(sigma->0) =      -76.05988990


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




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


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.8395: real time      2.8401
     EDDAV:  cpu time      2.2683: real time      2.2689
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3055: real time      0.3057
    MIXING:  cpu time      0.0987: real time      0.0987
    --------------------------------------------
      LOOP:  cpu time      5.6250: real time      5.6265

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1599682E-03  (-0.6303369E-04)
 number of electron     126.0000013 magnetization       0.5507294
 augmentation part       37.8248660 magnetization       0.2994382

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007072 electrons x Angstroem
 Tr[quadrupol]      -640.860289

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063106 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30818E-02    rms(broyden)= 0.30816E-02
  rms(prec ) = 0.35510E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9220
  2.4261  0.8964  0.7286  0.4425  0.1165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48907608
  Ewald energy   TEWEN  =     30092.34289344
  -Hartree energ DENC   =    -39525.99812095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58427808
  PAW double counting   =     11176.26133897   -10871.54623891
  entropy T*S    EENTRO =        -0.01393963
  eigenvalues    EBANDS =      -461.91663383
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06634480 eV

  energy without entropy =      -76.05240516  energy(sigma->0) =      -76.05937498


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




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


    POTLOK:  cpu time      0.1007: real time      0.1008
    SETDIJ:  cpu time      2.8507: real time      2.8516
     EDDAV:  cpu time      2.3369: real time      2.3374
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3162: real time      0.3163
    MIXING:  cpu time      0.1000: real time      0.1000
    --------------------------------------------
      LOOP:  cpu time      5.7053: real time      5.7069

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.9829542E-05  (-0.1992049E-05)
 number of electron     126.0000013 magnetization       0.5506602
 augmentation part       37.8250771 magnetization       0.3004538

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007277 electrons x Angstroem
 Tr[quadrupol]      -640.859793

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064932 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10362E-02    rms(broyden)= 0.10361E-02
  rms(prec ) = 0.10795E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9703
  2.4610  1.1378  1.1378  0.5302  0.4387  0.1163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49090130
  Ewald energy   TEWEN  =     30092.34289344
  -Hartree energ DENC   =    -39525.98499054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58463881
  PAW double counting   =     11176.20865514   -10871.49351627
  entropy T*S    EENTRO =        -0.01381876
  eigenvalues    EBANDS =      -461.93210004
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06633497 eV

  energy without entropy =      -76.05251621  energy(sigma->0) =      -76.05942559


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




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


    POTLOK:  cpu time      0.1034: real time      0.1034
    SETDIJ:  cpu time      2.8543: real time      2.8553
     EDDAV:  cpu time      2.0690: real time      2.0695
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      5.0275: real time      5.0290

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.7715935E-06  (-0.2305934E-06)
 number of electron     126.0000013 magnetization       0.5506602
 augmentation part       37.8250771 magnetization       0.3004538

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007248 electrons x Angstroem
 Tr[quadrupol]      -640.860042

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064678 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49064720
  Ewald energy   TEWEN  =     30092.34289344
  -Hartree energ DENC   =    -39525.98944599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58446583
  PAW double counting   =     11176.18115672   -10871.46604898
  entropy T*S    EENTRO =        -0.01385076
  eigenvalues    EBANDS =      -461.92715360
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06633419 eV

  energy without entropy =      -76.05248343  energy(sigma->0) =      -76.05940881


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7764       2 -73.8098       3 -73.8100       4 -73.8098       5 -74.1276
       6 -74.1274       7 -74.3521       8 -74.1253       9 -74.3313      10 -74.3312
      11 -74.3560      12 -73.5235      13 -77.0374
 
 
 
 E-fermi :   0.0064     XC(G=0):  -5.4813     alpha+bet : -5.6401

 val. band max:       -0.0349094766   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0441053010   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.0790147775
 Fermi energy:         0.0063807020

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6380      1.00000
      2      -9.2358      1.00000
      3      -7.7099      1.00000
      4      -7.2373      1.00000
      5      -7.0923      1.00000
      6      -7.0829      1.00000
      7      -6.8079      1.00000
      8      -6.6748      1.00000
      9      -6.6742      1.00000
     10      -6.6614      1.00000
     11      -6.2361      1.00000
     12      -6.2348      1.00000
     13      -6.2202      1.00000
     14      -5.8877      1.00000
     15      -5.8835      1.00000
     16      -5.8590      1.00000
     17      -5.4811      1.00000
     18      -5.4453      1.00000
     19      -4.5143      1.00000
     20      -4.3097      1.00000
     21      -4.1807      1.00000
     22      -4.1768      1.00000
     23      -3.9999      1.00000
     24      -3.9887      1.00000
     25      -3.9446      1.00000
     26      -3.7195      1.00000
     27      -3.7186      1.00000
     28      -3.3391      1.00000
     29      -3.3244      1.00000
     30      -3.3230      1.00000
     31      -3.2174      1.00000
     32      -3.2037      1.00000
     33      -2.9549      1.00000
     34      -2.8704      1.00000
     35      -2.8633      1.00000
     36      -2.7958      1.00000
     37      -2.4722      1.00000
     38      -2.4684      1.00000
     39      -2.3384      1.00000
     40      -1.7138      1.00000
     41      -1.5912      1.00000
     42      -1.5880      1.00000
     43      -1.4339      1.00000
     44      -1.4338      1.00000
     45      -1.1974      1.00000
     46      -1.1936      1.00000
     47      -1.0340      1.00000
     48      -0.7337      1.00000
     49      -0.7256      1.00000
     50      -0.5442      1.00000
     51      -0.4670      1.00000
     52      -0.4621      1.00000
     53      -0.4598      1.00000
     54      -0.2448      1.00000
     55      -0.2440      1.00000
     56      -0.2016      1.00000
     57      -0.0965      0.99819
     58      -0.0888      0.99644
     59      -0.0413      0.91105
     60      -0.0351      0.87940
     61      -0.0349      0.87857
     62       0.0859      0.01228
     63       0.3141      0.00000
     64       0.3231      0.00000
     65       0.3481      0.00000
     66       0.3850      0.00000
     67       0.3958      0.00000
     68       0.8529      0.00000
     69       1.2988      0.00000
     70       1.3067      0.00000
     71       1.6634      0.00000
     72       2.5803      0.00000
     73       2.5858      0.00000
     74       2.7238      0.00000
     75       2.7497      0.00000
     76       2.7534      0.00000
     77       4.2374      0.00000
     78       5.4685      0.00000
     79       5.8486      0.00000
     80       5.9223      0.00000
     81       5.9274      0.00000
     82       6.0287      0.00000
     83       6.2916      0.00000
     84       6.3042      0.00000
     85       6.5980      0.00000
     86       6.7824      0.00000
     87       7.3337      0.00000
     88       7.6699      0.00000
     89       7.6998      0.00000
     90       8.3010      0.00000
     91       8.6767      0.00000
     92       9.4600      0.00000
     93       9.7208      0.00000
     94       9.7227      0.00000
     95      10.6337      0.00000
     96      10.6349      0.00000
     97      10.8528      0.00000
     98      11.0976      0.00000
     99      11.0997      0.00000
    100      11.1170      0.00000
    101      11.2039      0.00000
    102      11.2041      0.00000
    103      11.2610      0.00000
    104      11.6175      0.00000
    105      12.0840      0.00000
    106      12.2377      0.00000
    107      12.2420      0.00000
    108      12.3120      0.00000
    109      12.5962      0.00000
    110      12.5982      0.00000
    111      12.6853      0.00000
    112      12.7607      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6073      1.00000
      2      -7.7782      1.00000
      3      -7.4070      1.00000
      4      -6.9575      1.00000
      5      -6.4493      1.00000
      6      -6.3198      1.00000
      7      -6.0665      1.00000
      8      -5.8824      1.00000
      9      -5.7360      1.00000
     10      -5.6232      1.00000
     11      -5.5868      1.00000
     12      -5.4642      1.00000
     13      -5.3566      1.00000
     14      -5.1180      1.00000
     15      -5.0851      1.00000
     16      -5.0673      1.00000
     17      -4.9587      1.00000
     18      -4.7507      1.00000
     19      -4.7329      1.00000
     20      -4.6587      1.00000
     21      -4.4033      1.00000
     22      -4.3211      1.00000
     23      -4.2803      1.00000
     24      -4.2202      1.00000
     25      -4.1904      1.00000
     26      -4.1807      1.00000
     27      -3.8470      1.00000
     28      -3.7647      1.00000
     29      -3.6441      1.00000
     30      -3.5914      1.00000
     31      -3.4148      1.00000
     32      -3.3204      1.00000
     33      -3.2429      1.00000
     34      -3.1290      1.00000
     35      -3.0976      1.00000
     36      -3.0764      1.00000
     37      -3.0047      1.00000
     38      -2.9038      1.00000
     39      -2.8633      1.00000
     40      -2.7481      1.00000
     41      -2.6118      1.00000
     42      -2.5619      1.00000
     43      -2.4792      1.00000
     44      -2.3284      1.00000
     45      -2.2349      1.00000
     46      -2.1708      1.00000
     47      -2.1067      1.00000
     48      -2.0286      1.00000
     49      -1.9025      1.00000
     50      -1.7907      1.00000
     51      -1.7516      1.00000
     52      -1.6596      1.00000
     53      -1.6319      1.00000
     54      -1.5543      1.00000
     55      -1.2600      1.00000
     56      -1.1095      1.00000
     57      -1.0908      1.00000
     58      -0.9226      1.00000
     59      -0.7472      1.00000
     60      -0.6591      1.00000
     61      -0.5902      1.00000
     62      -0.3480      1.00000
     63      -0.3021      1.00000
     64      -0.1432      0.99999
     65       0.0441      0.14270
     66       0.1753      0.00000
     67       0.3744      0.00000
     68       0.9632      0.00000
     69       1.7446      0.00000
     70       1.9317      0.00000
     71       2.0359      0.00000
     72       2.2455      0.00000
     73       3.1787      0.00000
     74       3.4845      0.00000
     75       4.6110      0.00000
     76       4.7969      0.00000
     77       5.2595      0.00000
     78       5.4718      0.00000
     79       6.7438      0.00000
     80       6.9115      0.00000
     81       7.3858      0.00000
     82       7.4609      0.00000
     83       7.5949      0.00000
     84       7.6475      0.00000
     85       7.8597      0.00000
     86       7.9361      0.00000
     87       8.0094      0.00000
     88       8.3635      0.00000
     89       8.3971      0.00000
     90       8.4906      0.00000
     91       9.5807      0.00000
     92       9.6629      0.00000
     93       9.7243      0.00000
     94       9.7312      0.00000
     95       9.7532      0.00000
     96       9.8537      0.00000
     97      10.1396      0.00000
     98      10.2531      0.00000
     99      10.5901      0.00000
    100      10.7715      0.00000
    101      11.0854      0.00000
    102      11.1387      0.00000
    103      11.5846      0.00000
    104      11.8134      0.00000
    105      11.9581      0.00000
    106      12.1475      0.00000
    107      12.5287      0.00000
    108      12.6247      0.00000
    109      12.7751      0.00000
    110      12.8023      0.00000
    111      12.9411      0.00000
    112      12.9750      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6073      1.00000
      2      -7.7783      1.00000
      3      -7.4070      1.00000
      4      -6.9575      1.00000
      5      -6.4493      1.00000
      6      -6.3197      1.00000
      7      -6.0665      1.00000
      8      -5.8824      1.00000
      9      -5.7360      1.00000
     10      -5.6232      1.00000
     11      -5.5868      1.00000
     12      -5.4642      1.00000
     13      -5.3567      1.00000
     14      -5.1180      1.00000
     15      -5.0851      1.00000
     16      -5.0673      1.00000
     17      -4.9587      1.00000
     18      -4.7507      1.00000
     19      -4.7329      1.00000
     20      -4.6587      1.00000
     21      -4.4033      1.00000
     22      -4.3211      1.00000
     23      -4.2803      1.00000
     24      -4.2202      1.00000
     25      -4.1904      1.00000
     26      -4.1807      1.00000
     27      -3.8470      1.00000
     28      -3.7647      1.00000
     29      -3.6441      1.00000
     30      -3.5914      1.00000
     31      -3.4148      1.00000
     32      -3.3204      1.00000
     33      -3.2429      1.00000
     34      -3.1290      1.00000
     35      -3.0976      1.00000
     36      -3.0764      1.00000
     37      -3.0047      1.00000
     38      -2.9038      1.00000
     39      -2.8633      1.00000
     40      -2.7481      1.00000
     41      -2.6118      1.00000
     42      -2.5619      1.00000
     43      -2.4792      1.00000
     44      -2.3283      1.00000
     45      -2.2349      1.00000
     46      -2.1708      1.00000
     47      -2.1066      1.00000
     48      -2.0286      1.00000
     49      -1.9025      1.00000
     50      -1.7907      1.00000
     51      -1.7516      1.00000
     52      -1.6597      1.00000
     53      -1.6319      1.00000
     54      -1.5542      1.00000
     55      -1.2600      1.00000
     56      -1.1095      1.00000
     57      -1.0908      1.00000
     58      -0.9226      1.00000
     59      -0.7471      1.00000
     60      -0.6592      1.00000
     61      -0.5902      1.00000
     62      -0.3480      1.00000
     63      -0.3021      1.00000
     64      -0.1432      0.99999
     65       0.0441      0.14298
     66       0.1754      0.00000
     67       0.3744      0.00000
     68       0.9632      0.00000
     69       1.7446      0.00000
     70       1.9317      0.00000
     71       2.0358      0.00000
     72       2.2455      0.00000
     73       3.1787      0.00000
     74       3.4845      0.00000
     75       4.6110      0.00000
     76       4.7969      0.00000
     77       5.2595      0.00000
     78       5.4718      0.00000
     79       6.7443      0.00000
     80       6.9108      0.00000
     81       7.3857      0.00000
     82       7.4613      0.00000
     83       7.5956      0.00000
     84       7.6460      0.00000
     85       7.8597      0.00000
     86       7.9380      0.00000
     87       8.0079      0.00000
     88       8.3638      0.00000
     89       8.3971      0.00000
     90       8.4906      0.00000
     91       9.5807      0.00000
     92       9.6645      0.00000
     93       9.7246      0.00000
     94       9.7311      0.00000
     95       9.7521      0.00000
     96       9.8532      0.00000
     97      10.1389      0.00000
     98      10.2536      0.00000
     99      10.5900      0.00000
    100      10.7715      0.00000
    101      11.0851      0.00000
    102      11.1389      0.00000
    103      11.5846      0.00000
    104      11.8133      0.00000
    105      11.9586      0.00000
    106      12.1470      0.00000
    107      12.5287      0.00000
    108      12.6244      0.00000
    109      12.7752      0.00000
    110      12.8033      0.00000
    111      12.9411      0.00000
    112      12.9749      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6065      1.00000
      2      -7.7906      1.00000
      3      -7.4077      1.00000
      4      -6.9603      1.00000
      5      -6.4256      1.00000
      6      -6.3135      1.00000
      7      -6.0720      1.00000
      8      -5.8814      1.00000
      9      -5.7383      1.00000
     10      -5.6173      1.00000
     11      -5.5881      1.00000
     12      -5.4684      1.00000
     13      -5.3550      1.00000
     14      -5.1171      1.00000
     15      -5.0904      1.00000
     16      -5.0656      1.00000
     17      -4.9570      1.00000
     18      -4.7500      1.00000
     19      -4.7372      1.00000
     20      -4.6761      1.00000
     21      -4.4022      1.00000
     22      -4.3227      1.00000
     23      -4.2800      1.00000
     24      -4.2211      1.00000
     25      -4.1928      1.00000
     26      -4.1790      1.00000
     27      -3.8451      1.00000
     28      -3.7653      1.00000
     29      -3.6399      1.00000
     30      -3.5936      1.00000
     31      -3.4146      1.00000
     32      -3.3162      1.00000
     33      -3.2399      1.00000
     34      -3.1293      1.00000
     35      -3.0990      1.00000
     36      -3.0760      1.00000
     37      -3.0053      1.00000
     38      -2.8984      1.00000
     39      -2.8629      1.00000
     40      -2.7517      1.00000
     41      -2.6130      1.00000
     42      -2.5566      1.00000
     43      -2.5063      1.00000
     44      -2.3254      1.00000
     45      -2.2347      1.00000
     46      -2.1766      1.00000
     47      -2.1014      1.00000
     48      -2.0260      1.00000
     49      -1.9020      1.00000
     50      -1.7911      1.00000
     51      -1.7503      1.00000
     52      -1.6559      1.00000
     53      -1.6352      1.00000
     54      -1.5555      1.00000
     55      -1.2552      1.00000
     56      -1.1112      1.00000
     57      -1.0905      1.00000
     58      -0.9238      1.00000
     59      -0.7484      1.00000
     60      -0.6567      1.00000
     61      -0.5910      1.00000
     62      -0.3426      1.00000
     63      -0.3033      1.00000
     64      -0.1452      0.99999
     65       0.0448      0.13831
     66       0.1768      0.00000
     67       0.3717      0.00000
     68       0.9807      0.00000
     69       1.7444      0.00000
     70       1.9558      0.00000
     71       2.0363      0.00000
     72       2.2455      0.00000
     73       3.1748      0.00000
     74       3.4790      0.00000
     75       4.6127      0.00000
     76       4.8054      0.00000
     77       5.2496      0.00000
     78       5.4711      0.00000
     79       6.7431      0.00000
     80       6.9132      0.00000
     81       7.3871      0.00000
     82       7.4615      0.00000
     83       7.5957      0.00000
     84       7.6487      0.00000
     85       7.8571      0.00000
     86       7.9350      0.00000
     87       8.0122      0.00000
     88       8.3582      0.00000
     89       8.3863      0.00000
     90       8.4995      0.00000
     91       9.5624      0.00000
     92       9.6652      0.00000
     93       9.7239      0.00000
     94       9.7311      0.00000
     95       9.7512      0.00000
     96       9.8555      0.00000
     97      10.1412      0.00000
     98      10.2289      0.00000
     99      10.5913      0.00000
    100      10.7802      0.00000
    101      11.0846      0.00000
    102      11.1383      0.00000
    103      11.5858      0.00000
    104      11.8147      0.00000
    105      11.9659      0.00000
    106      12.1478      0.00000
    107      12.5349      0.00000
    108      12.6239      0.00000
    109      12.7751      0.00000
    110      12.8044      0.00000
    111      12.9415      0.00000
    112      12.9801      0.00000
 Fermi energy:         0.0063807020

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6466      1.00000
      2      -9.2233      1.00000
      3      -7.7132      1.00000
      4      -7.2163      1.00000
      5      -7.0988      1.00000
      6      -7.0892      1.00000
      7      -6.8021      1.00000
      8      -6.6108      1.00000
      9      -6.6102      1.00000
     10      -6.5736      1.00000
     11      -6.2241      1.00000
     12      -6.2227      1.00000
     13      -6.2082      1.00000
     14      -5.8701      1.00000
     15      -5.8644      1.00000
     16      -5.8270      1.00000
     17      -5.4754      1.00000
     18      -5.4405      1.00000
     19      -4.5158      1.00000
     20      -4.2768      1.00000
     21      -4.1768      1.00000
     22      -4.1720      1.00000
     23      -3.9696      1.00000
     24      -3.9593      1.00000
     25      -3.9109      1.00000
     26      -3.6147      1.00000
     27      -3.6133      1.00000
     28      -3.3266      1.00000
     29      -3.3004      1.00000
     30      -3.2994      1.00000
     31      -3.2157      1.00000
     32      -3.2012      1.00000
     33      -2.9208      1.00000
     34      -2.8362      1.00000
     35      -2.8297      1.00000
     36      -2.7933      1.00000
     37      -2.4676      1.00000
     38      -2.4638      1.00000
     39      -2.3361      1.00000
     40      -1.7152      1.00000
     41      -1.5580      1.00000
     42      -1.5541      1.00000
     43      -1.3978      1.00000
     44      -1.3976      1.00000
     45      -1.1895      1.00000
     46      -1.1856      1.00000
     47      -1.0121      1.00000
     48      -0.7229      1.00000
     49      -0.7145      1.00000
     50      -0.5366      1.00000
     51      -0.4440      1.00000
     52      -0.4389      1.00000
     53      -0.4360      1.00000
     54      -0.2164      1.00000
     55      -0.2157      1.00000
     56      -0.1787      1.00000
     57      -0.0789      0.99205
     58      -0.0723      0.98696
     59      -0.0398      0.90419
     60       0.1156      0.00100
     61       0.1171      0.00087
     62       0.1502      0.00002
     63       0.3205      0.00000
     64       0.3313      0.00000
     65       0.3718      0.00000
     66       0.4108      0.00000
     67       0.4191      0.00000
     68       0.8529      0.00000
     69       1.2982      0.00000
     70       1.3062      0.00000
     71       1.6822      0.00000
     72       2.5918      0.00000
     73       2.5968      0.00000
     74       2.7479      0.00000
     75       2.7886      0.00000
     76       2.7926      0.00000
     77       4.2515      0.00000
     78       5.4531      0.00000
     79       5.8462      0.00000
     80       5.9418      0.00000
     81       5.9468      0.00000
     82       6.0382      0.00000
     83       6.3067      0.00000
     84       6.3203      0.00000
     85       6.5529      0.00000
     86       6.8209      0.00000
     87       7.3353      0.00000
     88       7.6847      0.00000
     89       7.7139      0.00000
     90       8.2775      0.00000
     91       8.6635      0.00000
     92       9.4655      0.00000
     93       9.7252      0.00000
     94       9.7271      0.00000
     95      10.6441      0.00000
     96      10.6453      0.00000
     97      10.8480      0.00000
     98      11.0997      0.00000
     99      11.1018      0.00000
    100      11.1135      0.00000
    101      11.1977      0.00000
    102      11.1979      0.00000
    103      11.2581      0.00000
    104      11.6003      0.00000
    105      12.0749      0.00000
    106      12.2116      0.00000
    107      12.2178      0.00000
    108      12.2977      0.00000
    109      12.5649      0.00000
    110      12.5674      0.00000
    111      12.6455      0.00000
    112      12.7694      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6159      1.00000
      2      -7.7752      1.00000
      3      -7.3938      1.00000
      4      -6.9465      1.00000
      5      -6.4556      1.00000
      6      -6.3189      1.00000
      7      -6.0568      1.00000
      8      -5.8576      1.00000
      9      -5.7009      1.00000
     10      -5.6073      1.00000
     11      -5.5616      1.00000
     12      -5.4477      1.00000
     13      -5.3320      1.00000
     14      -5.0577      1.00000
     15      -5.0464      1.00000
     16      -4.9906      1.00000
     17      -4.9393      1.00000
     18      -4.7359      1.00000
     19      -4.7150      1.00000
     20      -4.6458      1.00000
     21      -4.3826      1.00000
     22      -4.2654      1.00000
     23      -4.2304      1.00000
     24      -4.1915      1.00000
     25      -4.1694      1.00000
     26      -4.1466      1.00000
     27      -3.8194      1.00000
     28      -3.7430      1.00000
     29      -3.6463      1.00000
     30      -3.5765      1.00000
     31      -3.3937      1.00000
     32      -3.3097      1.00000
     33      -3.2336      1.00000
     34      -3.1247      1.00000
     35      -3.0766      1.00000
     36      -3.0576      1.00000
     37      -2.9941      1.00000
     38      -2.8846      1.00000
     39      -2.8466      1.00000
     40      -2.7338      1.00000
     41      -2.5678      1.00000
     42      -2.5208      1.00000
     43      -2.4644      1.00000
     44      -2.2752      1.00000
     45      -2.1408      1.00000
     46      -2.1342      1.00000
     47      -2.0812      1.00000
     48      -2.0024      1.00000
     49      -1.8770      1.00000
     50      -1.7761      1.00000
     51      -1.7307      1.00000
     52      -1.6492      1.00000
     53      -1.6051      1.00000
     54      -1.5385      1.00000
     55      -1.2250      1.00000
     56      -1.0776      1.00000
     57      -1.0569      1.00000
     58      -0.8978      1.00000
     59      -0.7207      1.00000
     60      -0.6350      1.00000
     61      -0.5637      1.00000
     62      -0.3207      1.00000
     63      -0.2810      1.00000
     64      -0.1110      0.99955
     65       0.0962      0.00551
     66       0.2397      0.00000
     67       0.3739      0.00000
     68       0.9647      0.00000
     69       1.7658      0.00000
     70       1.9404      0.00000
     71       2.0823      0.00000
     72       2.2872      0.00000
     73       3.1841      0.00000
     74       3.4945      0.00000
     75       4.6191      0.00000
     76       4.8088      0.00000
     77       5.2742      0.00000
     78       5.4807      0.00000
     79       6.7411      0.00000
     80       6.9035      0.00000
     81       7.4095      0.00000
     82       7.4835      0.00000
     83       7.5871      0.00000
     84       7.6442      0.00000
     85       7.8725      0.00000
     86       7.8915      0.00000
     87       7.9622      0.00000
     88       8.3719      0.00000
     89       8.4002      0.00000
     90       8.4936      0.00000
     91       9.5902      0.00000
     92       9.6550      0.00000
     93       9.7106      0.00000
     94       9.7258      0.00000
     95       9.7335      0.00000
     96       9.8378      0.00000
     97      10.1261      0.00000
     98      10.2499      0.00000
     99      10.5870      0.00000
    100      10.7725      0.00000
    101      11.0357      0.00000
    102      11.0940      0.00000
    103      11.5765      0.00000
    104      11.8115      0.00000
    105      11.9589      0.00000
    106      12.1487      0.00000
    107      12.5221      0.00000
    108      12.6167      0.00000
    109      12.7649      0.00000
    110      12.7872      0.00000
    111      12.9299      0.00000
    112      12.9852      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6159      1.00000
      2      -7.7752      1.00000
      3      -7.3938      1.00000
      4      -6.9465      1.00000
      5      -6.4556      1.00000
      6      -6.3188      1.00000
      7      -6.0568      1.00000
      8      -5.8576      1.00000
      9      -5.7009      1.00000
     10      -5.6073      1.00000
     11      -5.5616      1.00000
     12      -5.4477      1.00000
     13      -5.3321      1.00000
     14      -5.0578      1.00000
     15      -5.0464      1.00000
     16      -4.9906      1.00000
     17      -4.9393      1.00000
     18      -4.7359      1.00000
     19      -4.7150      1.00000
     20      -4.6458      1.00000
     21      -4.3826      1.00000
     22      -4.2654      1.00000
     23      -4.2304      1.00000
     24      -4.1916      1.00000
     25      -4.1694      1.00000
     26      -4.1466      1.00000
     27      -3.8194      1.00000
     28      -3.7430      1.00000
     29      -3.6463      1.00000
     30      -3.5764      1.00000
     31      -3.3937      1.00000
     32      -3.3097      1.00000
     33      -3.2336      1.00000
     34      -3.1247      1.00000
     35      -3.0766      1.00000
     36      -3.0576      1.00000
     37      -2.9941      1.00000
     38      -2.8846      1.00000
     39      -2.8466      1.00000
     40      -2.7337      1.00000
     41      -2.5678      1.00000
     42      -2.5208      1.00000
     43      -2.4644      1.00000
     44      -2.2751      1.00000
     45      -2.1408      1.00000
     46      -2.1342      1.00000
     47      -2.0812      1.00000
     48      -2.0024      1.00000
     49      -1.8770      1.00000
     50      -1.7762      1.00000
     51      -1.7307      1.00000
     52      -1.6493      1.00000
     53      -1.6051      1.00000
     54      -1.5385      1.00000
     55      -1.2251      1.00000
     56      -1.0776      1.00000
     57      -1.0569      1.00000
     58      -0.8978      1.00000
     59      -0.7207      1.00000
     60      -0.6351      1.00000
     61      -0.5637      1.00000
     62      -0.3207      1.00000
     63      -0.2810      1.00000
     64      -0.1110      0.99955
     65       0.0962      0.00555
     66       0.2397      0.00000
     67       0.3739      0.00000
     68       0.9646      0.00000
     69       1.7658      0.00000
     70       1.9404      0.00000
     71       2.0822      0.00000
     72       2.2873      0.00000
     73       3.1841      0.00000
     74       3.4945      0.00000
     75       4.6191      0.00000
     76       4.8088      0.00000
     77       5.2742      0.00000
     78       5.4807      0.00000
     79       6.7417      0.00000
     80       6.9027      0.00000
     81       7.4095      0.00000
     82       7.4843      0.00000
     83       7.5876      0.00000
     84       7.6423      0.00000
     85       7.8725      0.00000
     86       7.8943      0.00000
     87       7.9598      0.00000
     88       8.3722      0.00000
     89       8.4002      0.00000
     90       8.4937      0.00000
     91       9.5902      0.00000
     92       9.6571      0.00000
     93       9.7125      0.00000
     94       9.7259      0.00000
     95       9.7305      0.00000
     96       9.8370      0.00000
     97      10.1253      0.00000
     98      10.2506      0.00000
     99      10.5869      0.00000
    100      10.7723      0.00000
    101      11.0359      0.00000
    102      11.0937      0.00000
    103      11.5766      0.00000
    104      11.8115      0.00000
    105      11.9596      0.00000
    106      12.1478      0.00000
    107      12.5221      0.00000
    108      12.6162      0.00000
    109      12.7650      0.00000
    110      12.7885      0.00000
    111      12.9299      0.00000
    112      12.9851      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6151      1.00000
      2      -7.7878      1.00000
      3      -7.3945      1.00000
      4      -6.9489      1.00000
      5      -6.4322      1.00000
      6      -6.3125      1.00000
      7      -6.0627      1.00000
      8      -5.8564      1.00000
      9      -5.7027      1.00000
     10      -5.6014      1.00000
     11      -5.5627      1.00000
     12      -5.4521      1.00000
     13      -5.3308      1.00000
     14      -5.0616      1.00000
     15      -5.0454      1.00000
     16      -4.9917      1.00000
     17      -4.9369      1.00000
     18      -4.7350      1.00000
     19      -4.7199      1.00000
     20      -4.6626      1.00000
     21      -4.3821      1.00000
     22      -4.2688      1.00000
     23      -4.2283      1.00000
     24      -4.1932      1.00000
     25      -4.1699      1.00000
     26      -4.1455      1.00000
     27      -3.8172      1.00000
     28      -3.7436      1.00000
     29      -3.6416      1.00000
     30      -3.5786      1.00000
     31      -3.3933      1.00000
     32      -3.3056      1.00000
     33      -3.2308      1.00000
     34      -3.1252      1.00000
     35      -3.0779      1.00000
     36      -3.0573      1.00000
     37      -2.9947      1.00000
     38      -2.8786      1.00000
     39      -2.8461      1.00000
     40      -2.7372      1.00000
     41      -2.5692      1.00000
     42      -2.5157      1.00000
     43      -2.4919      1.00000
     44      -2.2701      1.00000
     45      -2.1408      1.00000
     46      -2.1398      1.00000
     47      -2.0776      1.00000
     48      -2.0004      1.00000
     49      -1.8765      1.00000
     50      -1.7763      1.00000
     51      -1.7290      1.00000
     52      -1.6454      1.00000
     53      -1.6081      1.00000
     54      -1.5399      1.00000
     55      -1.2202      1.00000
     56      -1.0794      1.00000
     57      -1.0563      1.00000
     58      -0.8989      1.00000
     59      -0.7218      1.00000
     60      -0.6329      1.00000
     61      -0.5646      1.00000
     62      -0.3152      1.00000
     63      -0.2823      1.00000
     64      -0.1130      0.99963
     65       0.0969      0.00522
     66       0.2412      0.00000
     67       0.3704      0.00000
     68       0.9823      0.00000
     69       1.7656      0.00000
     70       1.9641      0.00000
     71       2.0825      0.00000
     72       2.2875      0.00000
     73       3.1799      0.00000
     74       3.4890      0.00000
     75       4.6209      0.00000
     76       4.8170      0.00000
     77       5.2643      0.00000
     78       5.4801      0.00000
     79       6.7403      0.00000
     80       6.9052      0.00000
     81       7.4107      0.00000
     82       7.4838      0.00000
     83       7.5880      0.00000
     84       7.6459      0.00000
     85       7.8699      0.00000
     86       7.8896      0.00000
     87       7.9653      0.00000
     88       8.3683      0.00000
     89       8.3891      0.00000
     90       8.5011      0.00000
     91       9.5718      0.00000
     92       9.6570      0.00000
     93       9.7104      0.00000
     94       9.7249      0.00000
     95       9.7326      0.00000
     96       9.8395      0.00000
     97      10.1277      0.00000
     98      10.2257      0.00000
     99      10.5882      0.00000
    100      10.7808      0.00000
    101      11.0351      0.00000
    102      11.0938      0.00000
    103      11.5775      0.00000
    104      11.8127      0.00000
    105      11.9667      0.00000
    106      12.1493      0.00000
    107      12.5280      0.00000
    108      12.6159      0.00000
    109      12.7656      0.00000
    110      12.7885      0.00000
    111      12.9304      0.00000
    112      12.9903      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  -6.628  -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  -6.698  -0.000  -0.010  -0.000
 -6.795   0.000  -0.000  -0.010  -0.000  -6.876   0.000  -0.000
  0.000  -6.628  -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  -6.627   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  -6.523  -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  -6.608
 -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  -6.608   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   4.583  -0.002   0.000  -0.256  -0.000  -2.654   0.001  -0.000   0.069  -0.001   0.000  -0.285   0.000  -0.000   0.021
  0.000  -0.002   4.422   0.000  -0.001  -0.000   0.001  -2.878  -0.000   0.000   1.026  -0.175   0.000  -0.353  -0.000  -0.000
 -0.255   0.000   0.000   4.585   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  -0.256  -0.001   0.000   2.533  -0.000   0.054   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  -2.654   0.001  -0.000   0.054   0.000   2.605  -0.001   0.000   0.077   0.000  -0.000   0.271  -0.000   0.000  -0.019
 -0.000   0.001  -2.878  -0.000   0.000   0.000  -0.001   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   0.078   0.000   0.000   2.606   0.000  -0.000  -0.000   0.000   0.000   0.271  -0.000
 -0.000   0.069   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  -0.001   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   0.255  -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   0.017  -0.000  -0.000   0.000   0.000  -0.000   0.001  -0.000
 -0.000   0.019  -0.000   0.000  -0.029   0.000  -0.011   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   0.019  -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   0.049  -0.000   0.018  -0.000   0.000  -0.030   0.000  -0.000   0.001  -0.000   0.000  -0.000
 -0.031   0.000  -0.000   0.019  -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  -0.011   0.000  -0.000   0.018  -0.000   0.005  -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   0.020  -0.000   0.000  -0.030   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         0.033
    CHARGE:  cpu time      0.3744: real time      0.3745
    FORLOC:  cpu time      0.0103: real time      0.0103
    FORNL :  cpu time      2.7196: real time      2.7199
    STRESS:  cpu time      4.3786: real time      4.3802
    FORCOR:  cpu time      0.0617: real time      0.0617
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1097: real time      0.1098
    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   36956.42722 36962.18937-43826.28691    -0.00003    -2.20079     0.00000
  Hartree 38882.65608 38884.51901-38241.30377     0.00041    -0.67157     0.00078
  E(xc)    -560.23898  -560.22700  -566.16623     0.00005    -0.00094     0.00002
  Local  -78056.38397-78063.24493 79731.15103     0.00075     2.62418    -0.00081
  n-local    30.13224    30.41546    33.05839    -0.00001    -0.14066     0.00017
  augment   624.03428   623.82273   663.66127    -0.00012     0.08327     0.00009
  Kinetic  1841.58444  1840.87629  1947.02338    -0.00024     0.18689     0.00009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.36271   -13.22309     9.56313     0.00081    -0.11961     0.00035
  in kB     -39.18853   -38.77907    28.04560     0.00239    -0.35079     0.00103
  external pressure =      -16.64 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
 -----------------------------------------------------------------------------------------------
   -.834E-03 0.871E-02 0.188E+04   0.884E-07 -.580E-02 -.188E+04   -.105E-04 -.191E-02 -.132E+01   0.852E-03 -.177E-03 0.722E-02
   0.827E-03 -.122E+00 0.188E+04   -.790E-07 0.137E+00 -.188E+04   0.719E-05 -.140E-01 -.119E+01   -.836E-03 -.304E-02 0.101E-01
   -.113E+00 0.582E-01 0.188E+04   0.124E+00 -.656E-01 -.188E+04   -.888E-02 0.436E-02 -.119E+01   -.248E-02 0.114E-02 0.106E-01
   0.113E+00 0.573E-01 0.188E+04   -.124E+00 -.656E-01 -.188E+04   0.890E-02 0.437E-02 -.119E+01   0.249E-02 0.212E-02 0.942E-02
   -.122E+01 0.758E+00 0.115E+03   0.127E+01 -.789E+00 -.116E+03   -.765E-01 0.459E-01 0.114E+01   -.930E-04 0.110E-02 -.459E-02
   0.122E+01 0.760E+00 0.115E+03   -.127E+01 -.789E+00 -.116E+03   0.765E-01 0.458E-01 0.114E+01   0.192E-03 -.401E-03 -.351E-02
   0.154E-02 -.599E-01 0.126E+03   0.252E-05 0.510E-01 -.125E+03   -.285E-04 0.825E-02 0.308E+00   -.158E-02 -.444E-03 -.493E-02
   -.140E-02 -.148E+01 0.115E+03   -.130E-05 0.153E+01 -.115E+03   0.670E-04 -.863E-01 0.114E+01   0.138E-02 -.304E-03 -.397E-02
   0.592E+02 0.352E+02 -.162E+04   -.613E+02 -.365E+02 0.162E+04   0.216E+01 0.126E+01 0.456E+00   -.292E-02 -.190E-02 -.115E-01
   -.592E+02 0.352E+02 -.162E+04   0.613E+02 -.365E+02 0.162E+04   -.216E+01 0.126E+01 0.457E+00   0.792E-03 -.728E-03 -.103E-01
   -.393E-03 -.719E+02 -.161E+04   0.713E-05 0.742E+02 0.161E+04   0.863E-04 -.231E+01 0.307E+00   0.282E-03 0.984E-03 -.897E-02
   -.186E-03 -.557E+00 -.166E+04   -.466E-05 0.566E+00 0.166E+04   0.234E-03 -.115E-01 0.925E+00   -.154E-04 0.788E-03 -.778E-02
   -.779E-02 0.153E+01 -.145E+04   -.149E-05 -.186E+01 0.148E+04   -.199E-03 0.208E+00 -.319E+02   0.779E-02 0.497E-02 0.179E-02
 -----------------------------------------------------------------------------------------------
   -.570E-02 -.422E+00 0.310E+02   -.488E-14 -.140E-13 0.455E-12   -.439E-03 0.418E+00 -.309E+02   0.586E-02 0.411E-02 -.164E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000029      0.000829     -1.045262
      4.15779      0.80017      8.00000         0.000020     -0.001884     -1.092742
      2.77186      3.20067      8.00000        -0.001215     -0.001827     -1.091465
      5.54372      3.20067      8.00000         0.001258     -0.001816     -1.091351
      5.54372      1.60033     10.26321        -0.029271      0.015923      0.863587
      2.77186      1.60033     10.26321         0.029322      0.015875      0.863608
      6.92965      4.00083     10.26321        -0.000052     -0.001015      1.733950
      4.15779      4.00083     10.26321         0.000063     -0.029959      0.868218
      8.25407      4.76549     12.67384         0.042974      0.024468      0.025801
      5.60522      4.76549     12.67384        -0.043010      0.024467      0.026131
      6.92965      2.47152     12.67384         0.000003      0.077411     -0.037343
      4.15779      2.40050     12.63223         0.000049     -0.001767     -0.018096
      1.38593      0.81517     13.83974        -0.000171     -0.120706     -0.005037
 -----------------------------------------------------------------------------------
    total drift:                               -0.000281     -0.000134     -0.000286


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06633419 eV

  energy  without entropy=      -76.05248343  energy(sigma->0) =      -76.05940881
 d Force =-0.5123821E-05[-0.181E-02, 0.180E-02]  d Energy =-0.6993840E-05 0.187E-05
 d Force = 0.9092804E-06[-0.279E-01, 0.279E-01]  d Ewald  =-0.1540436E-03 0.155E-03
 


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


    POTLOK:  cpu time      2.9731: real time      2.9738


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


 Finite differences progress:
  Degree of freedom:   2/  3
  Displacement:        1/  2
  Total:               3/  6
      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.2896: real time      0.2898
    FEWALD:  cpu time      0.0100: real time      0.0100
    ORTHCH:  cpu time      0.3155: real time      0.3156
     LOOP+:  cpu time     59.0181: real time     59.0375


--------------------------------------- Ionic step        5  -------------------------------------------




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


    POTLOK:  cpu time      0.0892: real time      0.0892
    SETDIJ:  cpu time      2.8468: real time      2.8476
     EDDAV:  cpu time      2.2304: real time      2.2308
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3067: real time      0.3067
    MIXING:  cpu time      0.0936: real time      0.0936
    --------------------------------------------
      LOOP:  cpu time      5.5675: real time      5.5688

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5900638E-02  (-0.4716196E+00)
 number of electron     126.0000013 magnetization       0.5505254
 augmentation part       37.8253158 magnetization       0.3003180

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007340 electrons x Angstroem
 Tr[quadrupol]      -640.667876

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.065498 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63932E-01    rms(broyden)= 0.63920E-01
  rms(prec ) = 0.64649E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49146731
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.97533227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58388882
  PAW double counting   =     11176.15892301   -10871.44380363
  entropy T*S    EENTRO =        -0.01382800
  eigenvalues    EBANDS =      -461.93533694
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06043433 eV

  energy without entropy =      -76.04660633  energy(sigma->0) =      -76.05352033


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




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


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.8418: real time      2.8423
     EDDAV:  cpu time      2.3284: real time      2.3291
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3116: real time      0.3116
    MIXING:  cpu time      0.1061: real time      0.1062
    --------------------------------------------
      LOOP:  cpu time      5.6893: real time      5.6906

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.6591619E-02  (-0.7038717E-02)
 number of electron     126.0000013 magnetization       0.5510295
 augmentation part       37.8251054 magnetization       0.2983108

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006620 electrons x Angstroem
 Tr[quadrupol]      -640.666894

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.059073 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51391E-01    rms(broyden)= 0.51389E-01
  rms(prec ) = 0.52399E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8922
  0.8922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48504345
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.91738662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58159054
  PAW double counting   =     11176.83145825   -10872.11915064
  entropy T*S    EENTRO =        -0.01407548
  eigenvalues    EBANDS =      -461.98809282
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06702595 eV

  energy without entropy =      -76.05295046  energy(sigma->0) =      -76.05998821


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




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


    POTLOK:  cpu time      0.1133: real time      0.1135
    SETDIJ:  cpu time      2.8484: real time      2.8493
     EDDAV:  cpu time      2.3511: real time      2.3517
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3130: real time      0.3132
    MIXING:  cpu time      0.1056: real time      0.1057
    --------------------------------------------
      LOOP:  cpu time      5.7323: real time      5.7341

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2509131E-03  (-0.5956849E-03)
 number of electron     126.0000013 magnetization       0.5494770
 augmentation part       37.8266162 magnetization       0.3090092

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010117 electrons x Angstroem
 Tr[quadrupol]      -640.668819

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.090275 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36784E-01    rms(broyden)= 0.36783E-01
  rms(prec ) = 0.43304E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8977
  1.3835  0.4120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51623626
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.95657875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58392869
  PAW double counting   =     11176.61171210   -10871.89931266
  entropy T*S    EENTRO =        -0.01283000
  eigenvalues    EBANDS =      -461.98401987
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06727686 eV

  energy without entropy =      -76.05444686  energy(sigma->0) =      -76.06086186


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




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


    POTLOK:  cpu time      0.1157: real time      0.1158
    SETDIJ:  cpu time      2.8551: real time      2.8559
     EDDAV:  cpu time      2.2582: real time      2.2587
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3336: real time      0.3342
    MIXING:  cpu time      0.1078: real time      0.1078
    --------------------------------------------
      LOOP:  cpu time      5.6713: real time      5.6733

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.7380878E-02  (-0.3975913E-02)
 number of electron     126.0000013 magnetization       0.5519154
 augmentation part       37.8207232 magnetization       0.2364388

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.004883 electrons x Angstroem
 Tr[quadrupol]      -640.656787

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction         -0.043575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13754E+00    rms(broyden)= 0.13754E+00
  rms(prec ) = 0.16624E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  1.6426  0.5609  0.1123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.38239881
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.87795293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58686333
  PAW double counting   =     11176.71478402   -10872.00123348
  entropy T*S    EENTRO =        -0.01820267
  eigenvalues    EBANDS =      -461.93490220
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.07465774 eV

  energy without entropy =      -76.05645507  energy(sigma->0) =      -76.06555641


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




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


    POTLOK:  cpu time      0.1260: real time      0.1262
    SETDIJ:  cpu time      2.8613: real time      2.8620
     EDDAV:  cpu time      2.2771: real time      2.2778
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3049: real time      0.3049
    MIXING:  cpu time      0.1075: real time      0.1075
    --------------------------------------------
      LOOP:  cpu time      5.6776: real time      5.6792

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.7769195E-02  (-0.3333475E-02)
 number of electron     126.0000013 magnetization       0.5525071
 augmentation part       37.8247928 magnetization       0.3058614

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007393 electrons x Angstroem
 Tr[quadrupol]      -640.668099

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.065968 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20420E-01    rms(broyden)= 0.20419E-01
  rms(prec ) = 0.21681E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9148
  2.2203  0.8976  0.4336  0.1078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49193716
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.99834994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58453587
  PAW double counting   =     11176.50802305   -10871.79126818
  entropy T*S    EENTRO =        -0.01333540
  eigenvalues    EBANDS =      -461.92201848
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06688854 eV

  energy without entropy =      -76.05355315  energy(sigma->0) =      -76.06022085


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1122
    SETDIJ:  cpu time      2.8418: real time      2.8428
     EDDAV:  cpu time      2.3357: real time      2.3362
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3058: real time      0.3060
    MIXING:  cpu time      0.1088: real time      0.1088
    --------------------------------------------
      LOOP:  cpu time      5.7050: real time      5.7067

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.3875306E-03  (-0.1064282E-03)
 number of electron     126.0000013 magnetization       0.5529039
 augmentation part       37.8257662 magnetization       0.3024799

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009465 electrons x Angstroem
 Tr[quadrupol]      -640.667057

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.084455 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12560E-01    rms(broyden)= 0.12560E-01
  rms(prec ) = 0.16789E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8266
  2.3495  0.9298  0.1095  0.4292  0.3149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51041769
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.92317656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58328775
  PAW double counting   =     11176.44649411   -10871.73271784
  entropy T*S    EENTRO =        -0.01359177
  eigenvalues    EBANDS =      -462.01080175
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06650101 eV

  energy without entropy =      -76.05290924  energy(sigma->0) =      -76.05970513


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1124
    SETDIJ:  cpu time      2.8314: real time      2.8323
     EDDAV:  cpu time      2.3310: real time      2.3319
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3065: real time      0.3066
    MIXING:  cpu time      0.0999: real time      0.0999
    --------------------------------------------
      LOOP:  cpu time      5.6818: real time      5.6838

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.2107349E-03  (-0.3046365E-04)
 number of electron     126.0000013 magnetization       0.5531722
 augmentation part       37.8249031 magnetization       0.3003916

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007048 electrons x Angstroem
 Tr[quadrupol]      -640.668184

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.062888 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31457E-02    rms(broyden)= 0.31456E-02
  rms(prec ) = 0.33158E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7809
  2.3800  0.8800  0.5188  0.5188  0.1095  0.2781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48885792
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.98915212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58382568
  PAW double counting   =     11176.43722038   -10871.72288435
  entropy T*S    EENTRO =        -0.01398414
  eigenvalues    EBANDS =      -461.92376102
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06629028 eV

  energy without entropy =      -76.05230614  energy(sigma->0) =      -76.05929821


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.8364: real time      2.8369
     EDDAV:  cpu time      2.3275: real time      2.3280
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3218: real time      0.3218
    MIXING:  cpu time      0.1010: real time      0.1011
    --------------------------------------------
      LOOP:  cpu time      5.6881: real time      5.6892

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1359649E-04  (-0.2373998E-05)
 number of electron     126.0000013 magnetization       0.5533827
 augmentation part       37.8251093 magnetization       0.3005755

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007163 electrons x Angstroem
 Tr[quadrupol]      -640.667246

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063917 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27406E-02    rms(broyden)= 0.27405E-02
  rms(prec ) = 0.29013E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7533
  2.3798  0.7282  0.7282  0.6603  0.1095  0.3880  0.2791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48988636
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.96744529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58438508
  PAW double counting   =     11176.34941390   -10871.63499280
  entropy T*S    EENTRO =        -0.01390343
  eigenvalues    EBANDS =      -461.94720789
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06627668 eV

  energy without entropy =      -76.05237325  energy(sigma->0) =      -76.05932497


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.8376: real time      2.8385
     EDDAV:  cpu time      2.2642: real time      2.2647
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3059: real time      0.3061
    MIXING:  cpu time      0.1052: real time      0.1052
    --------------------------------------------
      LOOP:  cpu time      5.6246: real time      5.6261

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.4467678E-05  (-0.4165702E-06)
 number of electron     126.0000013 magnetization       0.5535848
 augmentation part       37.8249692 magnetization       0.3010497

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007082 electrons x Angstroem
 Tr[quadrupol]      -640.667741

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.063196 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22418E-02    rms(broyden)= 0.22418E-02
  rms(prec ) = 0.25078E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8759
  2.4081  1.2720  1.2720  0.8513  0.1095  0.2787  0.4294  0.3863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48916537
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.98242791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58435132
  PAW double counting   =     11176.31006854   -10871.59534523
  entropy T*S    EENTRO =        -0.01397199
  eigenvalues    EBANDS =      -461.93169969
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06627221 eV

  energy without entropy =      -76.05230023  energy(sigma->0) =      -76.05928622


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1067: real time      0.1068
    SETDIJ:  cpu time      2.8395: real time      2.8408
     EDDAV:  cpu time      2.2565: real time      2.2569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3071: real time      0.3072
    MIXING:  cpu time      0.1037: real time      0.1037
    --------------------------------------------
      LOOP:  cpu time      5.6144: real time      5.6161

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.8289077E-05  (-0.6787672E-06)
 number of electron     126.0000013 magnetization       0.5535257
 augmentation part       37.8250064 magnetization       0.3021510

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007332 electrons x Angstroem
 Tr[quadrupol]      -640.667964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.065420 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70182E-03    rms(broyden)= 0.70177E-03
  rms(prec ) = 0.81269E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9230
  2.4396  1.5559  1.5559  0.9474  0.1095  0.5853  0.4539  0.2757  0.3839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49138928
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.98314843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58419072
  PAW double counting   =     11176.22366958   -10871.50856586
  entropy T*S    EENTRO =        -0.01385879
  eigenvalues    EBANDS =      -461.93354438
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06628050 eV

  energy without entropy =      -76.05242172  energy(sigma->0) =      -76.05935111


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1001: real time      0.1001
    SETDIJ:  cpu time      2.8397: real time      2.8403
     EDDAV:  cpu time      2.0247: real time      2.0250
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3124: real time      0.3126
    MIXING:  cpu time      0.1039: real time      0.1039
    --------------------------------------------
      LOOP:  cpu time      5.3815: real time      5.3827

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2543076E-04  (-0.2263689E-06)
 number of electron     126.0000013 magnetization       0.5533702
 augmentation part       37.8250931 magnetization       0.3021332

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007254 electrons x Angstroem
 Tr[quadrupol]      -640.667826

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064726 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.43938E-03    rms(broyden)= 0.43935E-03
  rms(prec ) = 0.45510E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9341
  2.1829  2.1829  1.5951  1.0146  0.1095  0.5981  0.5459  0.2764  0.4361  0.3997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49069490
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.98187096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58440452
  PAW double counting   =     11176.18232831   -10871.46733462
  entropy T*S    EENTRO =        -0.01386431
  eigenvalues    EBANDS =      -461.93425114
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06630593 eV

  energy without entropy =      -76.05244163  energy(sigma->0) =      -76.05937378


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1010: real time      0.1011
    SETDIJ:  cpu time      2.8344: real time      2.8352
     EDDAV:  cpu time      1.9031: real time      1.9034
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3027: real time      0.3028
    MIXING:  cpu time      0.1158: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time      5.2578: real time      5.2591

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2288767E-04  (-0.8333227E-07)
 number of electron     126.0000013 magnetization       0.5531832
 augmentation part       37.8250648 magnetization       0.3020953

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007252 electrons x Angstroem
 Tr[quadrupol]      -640.667850

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064714 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33471E-03    rms(broyden)= 0.33471E-03
  rms(prec ) = 0.34155E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9601
  2.4714  2.4714  1.5939  1.0417  0.1095  0.6042  0.6042  0.5520  0.2762  0.4524
  0.3837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49068289
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.98275292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58439783
  PAW double counting   =     11176.17252318   -10871.45744951
  entropy T*S    EENTRO =        -0.01386071
  eigenvalues    EBANDS =      -461.93345694
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06632882 eV

  energy without entropy =      -76.05246811  energy(sigma->0) =      -76.05939847


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1100: real time      0.1102
    SETDIJ:  cpu time      2.8362: real time      2.8369
     EDDAV:  cpu time      1.9166: real time      1.9171
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3020: real time      0.3021
    MIXING:  cpu time      0.1172: real time      0.1172
    --------------------------------------------
      LOOP:  cpu time      5.2829: real time      5.2842

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1411106E-04  (-0.3823006E-07)
 number of electron     126.0000013 magnetization       0.5526916
 augmentation part       37.8250587 magnetization       0.3016953

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007240 electrons x Angstroem
 Tr[quadrupol]      -640.667888

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35748E-03    rms(broyden)= 0.35747E-03
  rms(prec ) = 0.37829E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1185
  3.9284  2.7134  1.7229  1.0114  0.9216  0.9216  0.1095  0.5643  0.2763  0.4534
  0.3886  0.4113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49057363
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.98392760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58437991
  PAW double counting   =     11176.16504977   -10871.44995272
  entropy T*S    EENTRO =        -0.01385877
  eigenvalues    EBANDS =      -461.93219452
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06634293 eV

  energy without entropy =      -76.05248416  energy(sigma->0) =      -76.05941355


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.8360: real time      2.8368
     EDDAV:  cpu time      1.8927: real time      1.8930
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3015: real time      0.3016
    MIXING:  cpu time      0.1188: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time      5.2608: real time      5.2621

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) : 0.2435445E-05  (-0.9024637E-07)
 number of electron     126.0000013 magnetization       0.5522598
 augmentation part       37.8250665 magnetization       0.3015996

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007259 electrons x Angstroem
 Tr[quadrupol]      -640.667904

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064770 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20611E-03    rms(broyden)= 0.20610E-03
  rms(prec ) = 0.20960E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1497
  4.3389  2.6923  1.8937  1.0858  1.0858  0.9475  0.1095  0.6983  0.5708  0.2763
  0.4441  0.3832  0.4204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49073915
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.98416223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58438905
  PAW double counting   =     11176.14794974   -10871.43281776
  entropy T*S    EENTRO =        -0.01384288
  eigenvalues    EBANDS =      -461.93218292
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06634050 eV

  energy without entropy =      -76.05249762  energy(sigma->0) =      -76.05941906


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1108: real time      0.1109
    SETDIJ:  cpu time      2.8336: real time      2.8343
     EDDAV:  cpu time      1.9050: real time      1.9059
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3020: real time      0.3023
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      5.2733: real time      5.2753

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) : 0.5912960E-05  (-0.1422025E-07)
 number of electron     126.0000013 magnetization       0.5519363
 augmentation part       37.8250642 magnetization       0.3014299

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007264 electrons x Angstroem
 Tr[quadrupol]      -640.667926

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064821 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14798E-03    rms(broyden)= 0.14798E-03
  rms(prec ) = 0.15597E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1156
  3.7708  2.8239  2.1005  1.2041  1.2041  0.9249  0.1095  0.6977  0.6977  0.2763
  0.5523  0.3830  0.4473  0.4257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49078993
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.98504823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58440695
  PAW double counting   =     11176.14588828   -10871.43073816
  entropy T*S    EENTRO =        -0.01383865
  eigenvalues    EBANDS =      -461.93138207
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06633458 eV

  energy without entropy =      -76.05249594  energy(sigma->0) =      -76.05941526


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1105
    SETDIJ:  cpu time      2.8343: real time      2.8350
     EDDAV:  cpu time      1.8897: real time      1.8906
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3078: real time      0.3078
    MIXING:  cpu time      0.1260: real time      0.1261
    --------------------------------------------
      LOOP:  cpu time      5.2691: real time      5.2708

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.4438560E-05  (-0.3436091E-08)
 number of electron     126.0000013 magnetization       0.5510506
 augmentation part       37.8250584 magnetization       0.3005696

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007260 electrons x Angstroem
 Tr[quadrupol]      -640.667934

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13630E-03    rms(broyden)= 0.13630E-03
  rms(prec ) = 0.13740E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1976
  4.5900  2.8095  2.4754  1.3969  1.3969  0.1095  0.8673  0.8673  0.8176  0.2763
  0.5518  0.5518  0.3826  0.4457  0.4259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49075320
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.98558466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58440923
  PAW double counting   =     11176.14809785   -10871.43294272
  entropy T*S    EENTRO =        -0.01383977
  eigenvalues    EBANDS =      -461.93081953
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06633902 eV

  energy without entropy =      -76.05249926  energy(sigma->0) =      -76.05941914


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1123: real time      0.1125
    SETDIJ:  cpu time      2.8394: real time      2.8401
     EDDAV:  cpu time      1.8226: real time      1.8229
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3188: real time      0.3189
    MIXING:  cpu time      0.1165: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time      5.2105: real time      5.2117

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.1470500E-05  (-0.1932361E-07)
 number of electron     126.0000013 magnetization       0.5502844
 augmentation part       37.8250536 magnetization       0.2999991

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007258 electrons x Angstroem
 Tr[quadrupol]      -640.667953

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064761 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10460E-03    rms(broyden)= 0.10460E-03
  rms(prec ) = 0.11081E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3113
  6.5101  3.0156  2.6289  1.7565  1.1403  0.9539  0.9539  0.1095  0.7098  0.6659
  0.2763  0.5371  0.3827  0.4144  0.4475  0.4787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49073056
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.98660157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58442544
  PAW double counting   =     11176.14538506   -10871.43021454
  entropy T*S    EENTRO =        -0.01383553
  eigenvalues    EBANDS =      -461.92981433
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06633755 eV

  energy without entropy =      -76.05250202  energy(sigma->0) =      -76.05941978


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0894
    SETDIJ:  cpu time      2.8471: real time      2.8476
     EDDAV:  cpu time      1.8514: real time      1.8519
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.7886: real time      4.7897

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.6444461E-06  (-0.1108093E-07)
 number of electron     126.0000013 magnetization       0.5502844
 augmentation part       37.8250536 magnetization       0.2999991

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007261 electrons x Angstroem
 Tr[quadrupol]      -640.667969

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.064786 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49075539
  Ewald energy   TEWEN  =     30092.34258541
  -Hartree energ DENC   =    -39525.98727355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.58443355
  PAW double counting   =     11176.14294767   -10871.42776939
  entropy T*S    EENTRO =        -0.01383048
  eigenvalues    EBANDS =      -461.92918876
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06633820 eV

  energy without entropy =      -76.05250771  energy(sigma->0) =      -76.05942295


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7764       2 -73.8100       3 -73.8097       4 -73.8097       5 -74.1260
       6 -74.1260       7 -74.3528       8 -74.1281       9 -74.3473      10 -74.3473
      11 -74.3236      12 -73.5235      13 -77.0376
 
 
 
 E-fermi :   0.0064     XC(G=0):  -5.4708     alpha+bet : -5.6401

 val. band max:       -0.0350310829   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0439444452   @ k =   0.0000   0.5000   0.0000
 fundamental gap:      0.0789755281
 Fermi energy:         0.0063769781

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6381      1.00000
      2      -9.2359      1.00000
      3      -7.7098      1.00000
      4      -7.2373      1.00000
      5      -7.0921      1.00000
      6      -7.0831      1.00000
      7      -6.8078      1.00000
      8      -6.6750      1.00000
      9      -6.6743      1.00000
     10      -6.6614      1.00000
     11      -6.2361      1.00000
     12      -6.2347      1.00000
     13      -6.2202      1.00000
     14      -5.8877      1.00000
     15      -5.8835      1.00000
     16      -5.8590      1.00000
     17      -5.4811      1.00000
     18      -5.4453      1.00000
     19      -4.5143      1.00000
     20      -4.3098      1.00000
     21      -4.1808      1.00000
     22      -4.1767      1.00000
     23      -4.0000      1.00000
     24      -3.9887      1.00000
     25      -3.9446      1.00000
     26      -3.7196      1.00000
     27      -3.7187      1.00000
     28      -3.3390      1.00000
     29      -3.3245      1.00000
     30      -3.3229      1.00000
     31      -3.2174      1.00000
     32      -3.2037      1.00000
     33      -2.9548      1.00000
     34      -2.8701      1.00000
     35      -2.8638      1.00000
     36      -2.7958      1.00000
     37      -2.4722      1.00000
     38      -2.4684      1.00000
     39      -2.3384      1.00000
     40      -1.7137      1.00000
     41      -1.5913      1.00000
     42      -1.5879      1.00000
     43      -1.4339      1.00000
     44      -1.4338      1.00000
     45      -1.1975      1.00000
     46      -1.1936      1.00000
     47      -1.0340      1.00000
     48      -0.7337      1.00000
     49      -0.7256      1.00000
     50      -0.5442      1.00000
     51      -0.4671      1.00000
     52      -0.4613      1.00000
     53      -0.4603      1.00000
     54      -0.2448      1.00000
     55      -0.2440      1.00000
     56      -0.2016      1.00000
     57      -0.0965      0.99819
     58      -0.0888      0.99644
     59      -0.0411      0.91046
     60      -0.0352      0.88010
     61      -0.0350      0.87924
     62       0.0859      0.01222
     63       0.3141      0.00000
     64       0.3232      0.00000
     65       0.3481      0.00000
     66       0.3850      0.00000
     67       0.3959      0.00000
     68       0.8530      0.00000
     69       1.2987      0.00000
     70       1.3067      0.00000
     71       1.6633      0.00000
     72       2.5803      0.00000
     73       2.5858      0.00000
     74       2.7238      0.00000
     75       2.7496      0.00000
     76       2.7535      0.00000
     77       4.2369      0.00000
     78       5.4697      0.00000
     79       5.8586      0.00000
     80       5.9223      0.00000
     81       5.9275      0.00000
     82       6.0283      0.00000
     83       6.2916      0.00000
     84       6.3043      0.00000
     85       6.5858      0.00000
     86       6.7832      0.00000
     87       7.3355      0.00000
     88       7.6713      0.00000
     89       7.6985      0.00000
     90       8.3148      0.00000
     91       8.6751      0.00000
     92       9.4600      0.00000
     93       9.7208      0.00000
     94       9.7224      0.00000
     95      10.6332      0.00000
     96      10.6347      0.00000
     97      10.8570      0.00000
     98      11.0922      0.00000
     99      11.0952      0.00000
    100      11.1226      0.00000
    101      11.2121      0.00000
    102      11.2123      0.00000
    103      11.2665      0.00000
    104      11.6114      0.00000
    105      12.0674      0.00000
    106      12.2409      0.00000
    107      12.2417      0.00000
    108      12.3133      0.00000
    109      12.5966      0.00000
    110      12.5976      0.00000
    111      12.6910      0.00000
    112      12.7607      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6068      1.00000
      2      -7.7866      1.00000
      3      -7.4074      1.00000
      4      -6.9595      1.00000
      5      -6.4345      1.00000
      6      -6.3150      1.00000
      7      -6.0699      1.00000
      8      -5.8817      1.00000
      9      -5.7375      1.00000
     10      -5.6193      1.00000
     11      -5.5877      1.00000
     12      -5.4669      1.00000
     13      -5.3555      1.00000
     14      -5.1176      1.00000
     15      -5.0885      1.00000
     16      -5.0662      1.00000
     17      -4.9577      1.00000
     18      -4.7507      1.00000
     19      -4.7354      1.00000
     20      -4.6701      1.00000
     21      -4.4026      1.00000
     22      -4.3222      1.00000
     23      -4.2802      1.00000
     24      -4.2209      1.00000
     25      -4.1918      1.00000
     26      -4.1796      1.00000
     27      -3.8458      1.00000
     28      -3.7651      1.00000
     29      -3.6412      1.00000
     30      -3.5928      1.00000
     31      -3.4147      1.00000
     32      -3.3176      1.00000
     33      -3.2409      1.00000
     34      -3.1292      1.00000
     35      -3.0985      1.00000
     36      -3.0762      1.00000
     37      -3.0051      1.00000
     38      -2.9002      1.00000
     39      -2.8630      1.00000
     40      -2.7505      1.00000
     41      -2.6125      1.00000
     42      -2.5588      1.00000
     43      -2.4968      1.00000
     44      -2.3264      1.00000
     45      -2.2347      1.00000
     46      -2.1748      1.00000
     47      -2.1032      1.00000
     48      -2.0268      1.00000
     49      -1.9021      1.00000
     50      -1.7909      1.00000
     51      -1.7508      1.00000
     52      -1.6574      1.00000
     53      -1.6339      1.00000
     54      -1.5551      1.00000
     55      -1.2568      1.00000
     56      -1.1107      1.00000
     57      -1.0906      1.00000
     58      -0.9234      1.00000
     59      -0.7480      1.00000
     60      -0.6577      1.00000
     61      -0.5908      1.00000
     62      -0.3444      1.00000
     63      -0.3028      1.00000
     64      -0.1445      0.99999
     65       0.0446      0.13957
     66       0.1760      0.00000
     67       0.3725      0.00000
     68       0.9751      0.00000
     69       1.7445      0.00000
     70       1.9477      0.00000
     71       2.0361      0.00000
     72       2.2455      0.00000
     73       3.1759      0.00000
     74       3.4811      0.00000
     75       4.6122      0.00000
     76       4.8026      0.00000
     77       5.2527      0.00000
     78       5.4716      0.00000
     79       6.7435      0.00000
     80       6.9139      0.00000
     81       7.3866      0.00000
     82       7.4600      0.00000
     83       7.6068      0.00000
     84       7.6491      0.00000
     85       7.8579      0.00000
     86       7.9301      0.00000
     87       8.0129      0.00000
     88       8.3584      0.00000
     89       8.3908      0.00000
     90       8.4940      0.00000
     91       9.5685      0.00000
     92       9.6656      0.00000
     93       9.7237      0.00000
     94       9.7350      0.00000
     95       9.7520      0.00000
     96       9.8644      0.00000
     97      10.1444      0.00000
     98      10.2395      0.00000
     99      10.5973      0.00000
    100      10.7777      0.00000
    101      11.0768      0.00000
    102      11.1327      0.00000
    103      11.5978      0.00000
    104      11.8238      0.00000
    105      11.9656      0.00000
    106      12.1500      0.00000
    107      12.5281      0.00000
    108      12.6267      0.00000
    109      12.7753      0.00000
    110      12.8013      0.00000
    111      12.9413      0.00000
    112      12.9786      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6068      1.00000
      2      -7.7866      1.00000
      3      -7.4074      1.00000
      4      -6.9595      1.00000
      5      -6.4345      1.00000
      6      -6.3150      1.00000
      7      -6.0699      1.00000
      8      -5.8817      1.00000
      9      -5.7375      1.00000
     10      -5.6193      1.00000
     11      -5.5877      1.00000
     12      -5.4669      1.00000
     13      -5.3555      1.00000
     14      -5.1176      1.00000
     15      -5.0885      1.00000
     16      -5.0662      1.00000
     17      -4.9577      1.00000
     18      -4.7507      1.00000
     19      -4.7354      1.00000
     20      -4.6701      1.00000
     21      -4.4026      1.00000
     22      -4.3222      1.00000
     23      -4.2802      1.00000
     24      -4.2209      1.00000
     25      -4.1918      1.00000
     26      -4.1796      1.00000
     27      -3.8458      1.00000
     28      -3.7651      1.00000
     29      -3.6412      1.00000
     30      -3.5928      1.00000
     31      -3.4147      1.00000
     32      -3.3176      1.00000
     33      -3.2409      1.00000
     34      -3.1292      1.00000
     35      -3.0985      1.00000
     36      -3.0762      1.00000
     37      -3.0051      1.00000
     38      -2.9002      1.00000
     39      -2.8630      1.00000
     40      -2.7505      1.00000
     41      -2.6125      1.00000
     42      -2.5588      1.00000
     43      -2.4968      1.00000
     44      -2.3264      1.00000
     45      -2.2347      1.00000
     46      -2.1748      1.00000
     47      -2.1032      1.00000
     48      -2.0268      1.00000
     49      -1.9021      1.00000
     50      -1.7909      1.00000
     51      -1.7508      1.00000
     52      -1.6574      1.00000
     53      -1.6339      1.00000
     54      -1.5551      1.00000
     55      -1.2568      1.00000
     56      -1.1107      1.00000
     57      -1.0906      1.00000
     58      -0.9234      1.00000
     59      -0.7480      1.00000
     60      -0.6577      1.00000
     61      -0.5908      1.00000
     62      -0.3444      1.00000
     63      -0.3028      1.00000
     64      -0.1445      0.99999
     65       0.0446      0.13956
     66       0.1760      0.00000
     67       0.3725      0.00000
     68       0.9751      0.00000
     69       1.7445      0.00000
     70       1.9477      0.00000
     71       2.0361      0.00000
     72       2.2455      0.00000
     73       3.1759      0.00000
     74       3.4811      0.00000
     75       4.6122      0.00000
     76       4.8026      0.00000
     77       5.2527      0.00000
     78       5.4716      0.00000
     79       6.7435      0.00000
     80       6.9139      0.00000
     81       7.3866      0.00000
     82       7.4600      0.00000
     83       7.6068      0.00000
     84       7.6491      0.00000
     85       7.8579      0.00000
     86       7.9301      0.00000
     87       8.0129      0.00000
     88       8.3584      0.00000
     89       8.3908      0.00000
     90       8.4940      0.00000
     91       9.5685      0.00000
     92       9.6656      0.00000
     93       9.7237      0.00000
     94       9.7350      0.00000
     95       9.7520      0.00000
     96       9.8644      0.00000
     97      10.1444      0.00000
     98      10.2395      0.00000
     99      10.5973      0.00000
    100      10.7777      0.00000
    101      11.0768      0.00000
    102      11.1327      0.00000
    103      11.5978      0.00000
    104      11.8238      0.00000
    105      11.9656      0.00000
    106      12.1500      0.00000
    107      12.5281      0.00000
    108      12.6267      0.00000
    109      12.7753      0.00000
    110      12.8013      0.00000
    111      12.9413      0.00000
    112      12.9786      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6077      1.00000
      2      -7.7741      1.00000
      3      -7.4068      1.00000
      4      -6.9566      1.00000
      5      -6.4554      1.00000
      6      -6.3229      1.00000
      7      -6.0651      1.00000
      8      -5.8828      1.00000
      9      -5.7355      1.00000
     10      -5.6252      1.00000
     11      -5.5866      1.00000
     12      -5.4630      1.00000
     13      -5.3573      1.00000
     14      -5.1184      1.00000
     15      -5.0836      1.00000
     16      -5.0678      1.00000
     17      -4.9591      1.00000
     18      -4.7502      1.00000
     19      -4.7321      1.00000
     20      -4.6532      1.00000
     21      -4.4035      1.00000
     22      -4.3207      1.00000
     23      -4.2803      1.00000
     24      -4.2199      1.00000
     25      -4.1898      1.00000
     26      -4.1813      1.00000
     27      -3.8477      1.00000
     28      -3.7645      1.00000
     29      -3.6453      1.00000
     30      -3.5907      1.00000
     31      -3.4148      1.00000
     32      -3.3218      1.00000
     33      -3.2439      1.00000
     34      -3.1289      1.00000
     35      -3.0971      1.00000
     36      -3.0765      1.00000
     37      -3.0045      1.00000
     38      -2.9054      1.00000
     39      -2.8635      1.00000
     40      -2.7469      1.00000
     41      -2.6114      1.00000
     42      -2.5633      1.00000
     43      -2.4707      1.00000
     44      -2.3295      1.00000
     45      -2.2350      1.00000
     46      -2.1688      1.00000
     47      -2.1084      1.00000
     48      -2.0294      1.00000
     49      -1.9027      1.00000
     50      -1.7906      1.00000
     51      -1.7520      1.00000
     52      -1.6604      1.00000
     53      -1.6311      1.00000
     54      -1.5539      1.00000
     55      -1.2616      1.00000
     56      -1.1088      1.00000
     57      -1.0911      1.00000
     58      -0.9222      1.00000
     59      -0.7469      1.00000
     60      -0.6598      1.00000
     61      -0.5898      1.00000
     62      -0.3498      1.00000
     63      -0.3017      1.00000
     64      -0.1426      0.99999
     65       0.0439      0.14399
     66       0.1750      0.00000
     67       0.3754      0.00000
     68       0.9570      0.00000
     69       1.7447      0.00000
     70       1.9238      0.00000
     71       2.0358      0.00000
     72       2.2454      0.00000
     73       3.1805      0.00000
     74       3.4859      0.00000
     75       4.6105      0.00000
     76       4.7942      0.00000
     77       5.2633      0.00000
     78       5.4712      0.00000
     79       6.7440      0.00000
     80       6.9124      0.00000
     81       7.3853      0.00000
     82       7.4591      0.00000
     83       7.6058      0.00000
     84       7.6490      0.00000
     85       7.8604      0.00000
     86       7.9301      0.00000
     87       8.0109      0.00000
     88       8.3655      0.00000
     89       8.3994      0.00000
     90       8.4856      0.00000
     91       9.5869      0.00000
     92       9.6625      0.00000
     93       9.7245      0.00000
     94       9.7343      0.00000
     95       9.7548      0.00000
     96       9.8634      0.00000
     97      10.1430      0.00000
     98      10.2635      0.00000
     99      10.5961      0.00000
    100      10.7687      0.00000
    101      11.0774      0.00000
    102      11.1336      0.00000
    103      11.5967      0.00000
    104      11.8221      0.00000
    105      11.9576      0.00000
    106      12.1500      0.00000
    107      12.5221      0.00000
    108      12.6279      0.00000
    109      12.7747      0.00000
    110      12.7989      0.00000
    111      12.9407      0.00000
    112      12.9737      0.00000
 Fermi energy:         0.0063769781

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6467      1.00000
      2      -9.2234      1.00000
      3      -7.7131      1.00000
      4      -7.2163      1.00000
      5      -7.0986      1.00000
      6      -7.0895      1.00000
      7      -6.8021      1.00000
      8      -6.6109      1.00000
      9      -6.6103      1.00000
     10      -6.5737      1.00000
     11      -6.2241      1.00000
     12      -6.2226      1.00000
     13      -6.2081      1.00000
     14      -5.8701      1.00000
     15      -5.8644      1.00000
     16      -5.8270      1.00000
     17      -5.4754      1.00000
     18      -5.4405      1.00000
     19      -4.5157      1.00000
     20      -4.2769      1.00000
     21      -4.1769      1.00000
     22      -4.1719      1.00000
     23      -3.9697      1.00000
     24      -3.9593      1.00000
     25      -3.9109      1.00000
     26      -3.6148      1.00000
     27      -3.6134      1.00000
     28      -3.3265      1.00000
     29      -3.3004      1.00000
     30      -3.2994      1.00000
     31      -3.2157      1.00000
     32      -3.2012      1.00000
     33      -2.9208      1.00000
     34      -2.8357      1.00000
     35      -2.8306      1.00000
     36      -2.7932      1.00000
     37      -2.4676      1.00000
     38      -2.4638      1.00000
     39      -2.3361      1.00000
     40      -1.7152      1.00000
     41      -1.5581      1.00000
     42      -1.5541      1.00000
     43      -1.3978      1.00000
     44      -1.3976      1.00000
     45      -1.1895      1.00000
     46      -1.1855      1.00000
     47      -1.0122      1.00000
     48      -0.7229      1.00000
     49      -0.7145      1.00000
     50      -0.5366      1.00000
     51      -0.4441      1.00000
     52      -0.4383      1.00000
     53      -0.4364      1.00000
     54      -0.2164      1.00000
     55      -0.2157      1.00000
     56      -0.1787      1.00000
     57      -0.0789      0.99209
     58      -0.0724      0.98704
     59      -0.0398      0.90424
     60       0.1154      0.00102
     61       0.1169      0.00088
     62       0.1503      0.00002
     63       0.3204      0.00000
     64       0.3313      0.00000
     65       0.3719      0.00000
     66       0.4107      0.00000
     67       0.4191      0.00000
     68       0.8530      0.00000
     69       1.2982      0.00000
     70       1.3062      0.00000
     71       1.6822      0.00000
     72       2.5918      0.00000
     73       2.5968      0.00000
     74       2.7478      0.00000
     75       2.7885      0.00000
     76       2.7926      0.00000
     77       4.2526      0.00000
     78       5.4692      0.00000
     79       5.8678      0.00000
     80       5.9417      0.00000
     81       5.9468      0.00000
     82       6.0409      0.00000
     83       6.3066      0.00000
     84       6.3203      0.00000
     85       6.5802      0.00000
     86       6.8210      0.00000
     87       7.3413      0.00000
     88       7.6861      0.00000
     89       7.7127      0.00000
     90       8.3132      0.00000
     91       8.6787      0.00000
     92       9.4658      0.00000
     93       9.7259      0.00000
     94       9.7275      0.00000
     95      10.6460      0.00000
     96      10.6474      0.00000
     97      10.8637      0.00000
     98      11.1107      0.00000
     99      11.1137      0.00000
    100      11.1181      0.00000
    101      11.1954      0.00000
    102      11.1954      0.00000
    103      11.2609      0.00000
    104      11.6238      0.00000
    105      12.1229      0.00000
    106      12.2322      0.00000
    107      12.2327      0.00000
    108      12.3198      0.00000
    109      12.6051      0.00000
    110      12.6054      0.00000
    111      12.6783      0.00000
    112      12.7694      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6154      1.00000
      2      -7.7837      1.00000
      3      -7.3943      1.00000
      4      -6.9482      1.00000
      5      -6.4410      1.00000
      6      -6.3140      1.00000
      7      -6.0605      1.00000
      8      -5.8568      1.00000
      9      -5.7020      1.00000
     10      -5.6034      1.00000
     11      -5.5624      1.00000
     12      -5.4506      1.00000
     13      -5.3311      1.00000
     14      -5.0603      1.00000
     15      -5.0459      1.00000
     16      -4.9914      1.00000
     17      -4.9379      1.00000
     18      -4.7358      1.00000
     19      -4.7179      1.00000
     20      -4.6569      1.00000
     21      -4.3823      1.00000
     22      -4.2677      1.00000
     23      -4.2292      1.00000
     24      -4.1925      1.00000
     25      -4.1698      1.00000
     26      -4.1459      1.00000
     27      -3.8180      1.00000
     28      -3.7434      1.00000
     29      -3.6432      1.00000
     30      -3.5779      1.00000
     31      -3.3935      1.00000
     32      -3.3069      1.00000
     33      -3.2317      1.00000
     34      -3.1250      1.00000
     35      -3.0775      1.00000
     36      -3.0574      1.00000
     37      -2.9945      1.00000
     38      -2.8807      1.00000
     39      -2.8463      1.00000
     40      -2.7360      1.00000
     41      -2.5687      1.00000
     42      -2.5181      1.00000
     43      -2.4821      1.00000
     44      -2.2718      1.00000
     45      -2.1409      1.00000
     46      -2.1380      1.00000
     47      -2.0789      1.00000
     48      -2.0011      1.00000
     49      -1.8766      1.00000
     50      -1.7762      1.00000
     51      -1.7297      1.00000
     52      -1.6467      1.00000
     53      -1.6071      1.00000
     54      -1.5394      1.00000
     55      -1.2218      1.00000
     56      -1.0788      1.00000
     57      -1.0565      1.00000
     58      -0.8985      1.00000
     59      -0.7215      1.00000
     60      -0.6338      1.00000
     61      -0.5643      1.00000
     62      -0.3170      1.00000
     63      -0.2818      1.00000
     64      -0.1123      0.99961
     65       0.0967      0.00531
     66       0.2404      0.00000
     67       0.3716      0.00000
     68       0.9766      0.00000
     69       1.7657      0.00000
     70       1.9561      0.00000
     71       2.0824      0.00000
     72       2.2874      0.00000
     73       3.1811      0.00000
     74       3.4911      0.00000
     75       4.6206      0.00000
     76       4.8143      0.00000
     77       5.2674      0.00000
     78       5.4812      0.00000
     79       6.7532      0.00000
     80       6.9180      0.00000
     81       7.4103      0.00000
     82       7.4896      0.00000
     83       7.5934      0.00000
     84       7.6680      0.00000
     85       7.8709      0.00000
     86       7.9330      0.00000
     87       7.9912      0.00000
     88       8.3726      0.00000
     89       8.3945      0.00000
     90       8.5027      0.00000
     91       9.5781      0.00000
     92       9.6714      0.00000
     93       9.7333      0.00000
     94       9.7362      0.00000
     95       9.7510      0.00000
     96       9.8647      0.00000
     97      10.1486      0.00000
     98      10.2425      0.00000
     99      10.5926      0.00000
    100      10.7928      0.00000
    101      11.0741      0.00000
    102      11.1324      0.00000
    103      11.5843      0.00000
    104      11.8348      0.00000
    105      11.9765      0.00000
    106      12.1627      0.00000
    107      12.5333      0.00000
    108      12.6342      0.00000
    109      12.7813      0.00000
    110      12.8063      0.00000
    111      12.9453      0.00000
    112      12.9907      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6154      1.00000
      2      -7.7837      1.00000
      3      -7.3943      1.00000
      4      -6.9482      1.00000
      5      -6.4410      1.00000
      6      -6.3140      1.00000
      7      -6.0605      1.00000
      8      -5.8568      1.00000
      9      -5.7020      1.00000
     10      -5.6034      1.00000
     11      -5.5624      1.00000
     12      -5.4506      1.00000
     13      -5.3311      1.00000
     14      -5.0603      1.00000
     15      -5.0459      1.00000
     16      -4.9914      1.00000
     17      -4.9379      1.00000
     18      -4.7358      1.00000
     19      -4.7179      1.00000
     20      -4.6569      1.00000
     21      -4.3823      1.00000
     22      -4.2677      1.00000
     23      -4.2292      1.00000
     24      -4.1925      1.00000
     25      -4.1698      1.00000
     26      -4.1459      1.00000
     27      -3.8180      1.00000
     28      -3.7434      1.00000
     29      -3.6432      1.00000
     30      -3.5779      1.00000
     31      -3.3935      1.00000
     32      -3.3069      1.00000
     33      -3.2317      1.00000
     34      -3.1250      1.00000
     35      -3.0775      1.00000
     36      -3.0574      1.00000
     37      -2.9945      1.00000
     38      -2.8807      1.00000
     39      -2.8463      1.00000
     40      -2.7360      1.00000
     41      -2.5687      1.00000
     42      -2.5181      1.00000
     43      -2.4821      1.00000
     44      -2.2718      1.00000
     45      -2.1409      1.00000
     46      -2.1380      1.00000
     47      -2.0789      1.00000
     48      -2.0011      1.00000
     49      -1.8766      1.00000
     50      -1.7762      1.00000
     51      -1.7297      1.00000
     52      -1.6467      1.00000
     53      -1.6071      1.00000
     54      -1.5394      1.00000
     55      -1.2218      1.00000
     56      -1.0788      1.00000
     57      -1.0565      1.00000
     58      -0.8985      1.00000
     59      -0.7215      1.00000
     60      -0.6338      1.00000
     61      -0.5643      1.00000
     62      -0.3170      1.00000
     63      -0.2818      1.00000
     64      -0.1123      0.99961
     65       0.0967      0.00531
     66       0.2404      0.00000
     67       0.3716      0.00000
     68       0.9766      0.00000
     69       1.7657      0.00000
     70       1.9561      0.00000
     71       2.0824      0.00000
     72       2.2874      0.00000
     73       3.1811      0.00000
     74       3.4911      0.00000
     75       4.6206      0.00000
     76       4.8143      0.00000
     77       5.2674      0.00000
     78       5.4812      0.00000
     79       6.7532      0.00000
     80       6.9180      0.00000
     81       7.4103      0.00000
     82       7.4896      0.00000
     83       7.5934      0.00000
     84       7.6681      0.00000
     85       7.8709      0.00000
     86       7.9329      0.00000
     87       7.9913      0.00000
     88       8.3726      0.00000
     89       8.3945      0.00000
     90       8.5027      0.00000
     91       9.5781      0.00000
     92       9.6714      0.00000
     93       9.7333      0.00000
     94       9.7362      0.00000
     95       9.7510      0.00000
     96       9.8647      0.00000
     97      10.1486      0.00000
     98      10.2425      0.00000
     99      10.5926      0.00000
    100      10.7927      0.00000
    101      11.0741      0.00000
    102      11.1324      0.00000
    103      11.5843      0.00000
    104      11.8348      0.00000
    105      11.9765      0.00000
    106      12.1627      0.00000
    107      12.5333      0.00000
    108      12.6342      0.00000
    109      12.7813      0.00000
    110      12.8063      0.00000
    111      12.9453      0.00000
    112      12.9907      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6163      1.00000
      2      -7.7710      1.00000
      3      -7.3936      1.00000
      4      -6.9456      1.00000
      5      -6.4615      1.00000
      6      -6.3221      1.00000
      7      -6.0554      1.00000
      8      -5.8580      1.00000
      9      -5.7005      1.00000
     10      -5.6093      1.00000
     11      -5.5614      1.00000
     12      -5.4464      1.00000
     13      -5.3326      1.00000
     14      -5.0566      1.00000
     15      -5.0470      1.00000
     16      -4.9902      1.00000
     17      -4.9399      1.00000
     18      -4.7354      1.00000
     19      -4.7140      1.00000
     20      -4.6405      1.00000
     21      -4.3827      1.00000
     22      -4.2643      1.00000
     23      -4.2311      1.00000
     24      -4.1912      1.00000
     25      -4.1693      1.00000
     26      -4.1469      1.00000
     27      -3.8202      1.00000
     28      -3.7429      1.00000
     29      -3.6478      1.00000
     30      -3.5758      1.00000
     31      -3.3938      1.00000
     32      -3.3111      1.00000
     33      -3.2344      1.00000
     34      -3.1245      1.00000
     35      -3.0761      1.00000
     36      -3.0577      1.00000
     37      -2.9939      1.00000
     38      -2.8865      1.00000
     39      -2.8468      1.00000
     40      -2.7326      1.00000
     41      -2.5674      1.00000
     42      -2.5220      1.00000
     43      -2.4560      1.00000
     44      -2.2770      1.00000
     45      -2.1408      1.00000
     46      -2.1324      1.00000
     47      -2.0823      1.00000
     48      -2.0032      1.00000
     49      -1.8772      1.00000
     50      -1.7762      1.00000
     51      -1.7312      1.00000
     52      -1.6503      1.00000
     53      -1.6042      1.00000
     54      -1.5381      1.00000
     55      -1.2267      1.00000
     56      -1.0768      1.00000
     57      -1.0573      1.00000
     58      -0.8975      1.00000
     59      -0.7205      1.00000
     60      -0.6356      1.00000
     61      -0.5633      1.00000
     62      -0.3225      1.00000
     63      -0.2807      1.00000
     64      -0.1104      0.99952
     65       0.0961      0.00560
     66       0.2394      0.00000
     67       0.3750      0.00000
     68       0.9584      0.00000
     69       1.7658      0.00000
     70       1.9325      0.00000
     71       2.0823      0.00000
     72       2.2871      0.00000
     73       3.1859      0.00000
     74       3.4959      0.00000
     75       4.6187      0.00000
     76       4.8063      0.00000
     77       5.2779      0.00000
     78       5.4807      0.00000
     79       6.7537      0.00000
     80       6.9167      0.00000
     81       7.4091      0.00000
     82       7.4890      0.00000
     83       7.5924      0.00000
     84       7.6667      0.00000
     85       7.8734      0.00000
     86       7.9327      0.00000
     87       7.9906      0.00000
     88       8.3776      0.00000
     89       8.4025      0.00000
     90       8.4966      0.00000
     91       9.5965      0.00000
     92       9.6684      0.00000
     93       9.7346      0.00000
     94       9.7351      0.00000
     95       9.7537      0.00000
     96       9.8638      0.00000
     97      10.1468      0.00000
     98      10.2664      0.00000
     99      10.5911      0.00000
    100      10.7855      0.00000
    101      11.0745      0.00000
    102      11.1317      0.00000
    103      11.5835      0.00000
    104      11.8336      0.00000
    105      11.9683      0.00000
    106      12.1627      0.00000
    107      12.5270      0.00000
    108      12.6354      0.00000
    109      12.7805      0.00000
    110      12.8040      0.00000
    111      12.9446      0.00000
    112      12.9856      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  -6.508  -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  -6.698  -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  -6.628  -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  -6.522   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  -6.608
 -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  -6.624   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  -6.624  -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  -0.256  -0.000  -1.692   0.000  -0.000   0.054   0.000   0.000  -0.000   0.000   0.000  -0.064  -0.000
 -0.000   4.585   0.002  -0.000  -0.255   0.000  -2.655  -0.001   0.000   0.068   0.001  -0.000  -0.285  -0.000   0.000   0.021
  0.000   0.002   4.422  -0.000   0.001  -0.000  -0.001  -2.878   0.000  -0.000   1.027  -0.175  -0.000  -0.353   0.000   0.000
 -0.256  -0.000  -0.000   4.583  -0.000   0.069   0.000   0.000  -2.654   0.000   0.000  -0.000   0.000   0.000  -0.285  -0.000
 -0.000  -0.255   0.001  -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   0.069   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  -0.001   0.000   0.053  -0.000   2.606   0.001  -0.000   0.078  -0.000   0.000   0.271   0.000  -0.000  -0.019
 -0.000  -0.001  -2.878   0.000  -0.000  -0.000   0.001   3.112  -0.000   0.000  -0.824   0.085   0.000   0.400  -0.000  -0.000
  0.054   0.000   0.000  -2.654   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   0.078   0.000  -0.000   2.444   0.000   0.000   0.059   0.000  -0.000  -0.003
  0.000   0.001   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   0.255   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  -0.031   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   0.019   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   0.019  -0.000   0.020   0.000  -0.000  -0.011   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   0.017   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   0.017  -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
  0.018   0.000  -0.000  -0.011   0.000  -0.012  -0.000   0.000   0.005  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.019   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)        -0.034         0.021
    CHARGE:  cpu time      0.3813: real time      0.3813
    FORLOC:  cpu time      0.0102: real time      0.0103
    FORNL :  cpu time      2.7199: real time      2.7201
    STRESS:  cpu time      4.3684: real time      4.3688
    FORCOR:  cpu time      0.0630: real time      0.0630
    FORHAR:  cpu time      0.0107: real time      0.0108
    MIXING:  cpu time      0.1318: real time      0.1318
    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   36962.21132 36956.40566-43826.28766    -0.00003     2.12983     0.00000
  Hartree 38884.63757 38882.75353-38241.41128    -0.00001     0.65601     0.00000
  E(xc)    -560.22687  -560.23907  -566.16609     0.00000     0.00097     0.00000
  Local  -78063.38675-78056.45926 79731.26195    -0.00001    -2.55161    -0.00000
  n-local    30.41470    30.13264    33.05801     0.00000     0.13667    -0.00000
  augment   623.82395   624.03390   663.66084     0.00004    -0.07975    -0.00000
  Kinetic  1840.87846  1841.58499  1947.02369     0.00000    -0.17704     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.22164   -13.36163     9.56544    -0.00001     0.11508     0.00000
  in kB     -38.77481   -39.18537    28.05237    -0.00002     0.33751     0.00000
  external pressure =      -16.64 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
 -----------------------------------------------------------------------------------------------
   0.559E-05 -.850E-02 0.188E+04   0.884E-07 0.580E-02 -.188E+04   0.114E-06 0.198E-02 -.132E+01   -.574E-05 -.107E-03 0.152E-02
   -.547E-05 -.132E+00 0.188E+04   -.790E-07 0.141E+00 -.188E+04   -.759E-07 -.856E-02 -.118E+01   0.567E-05 0.211E-04 0.128E-02
   -.106E+00 0.689E-01 0.188E+04   0.117E+00 -.733E-01 -.188E+04   -.107E-01 0.687E-02 -.119E+01   0.103E-03 0.441E-04 0.143E-02
   0.106E+00 0.689E-01 0.188E+04   -.117E+00 -.733E-01 -.188E+04   0.107E-01 0.687E-02 -.119E+01   -.103E-03 0.376E-04 0.144E-02
   -.129E+01 0.691E+00 0.115E+03   0.134E+01 -.717E+00 -.115E+03   -.764E-01 0.424E-01 0.114E+01   -.812E-05 0.594E-04 0.251E-02
   0.129E+01 0.691E+00 0.115E+03   -.134E+01 -.717E+00 -.115E+03   0.764E-01 0.424E-01 0.114E+01   0.842E-05 0.588E-04 0.251E-02
   -.177E-05 0.591E-01 0.126E+03   0.253E-05 -.501E-01 -.125E+03   -.898E-07 -.808E-02 0.309E+00   -.860E-06 0.216E-04 0.248E-02
   0.689E-06 -.142E+01 0.115E+03   -.131E-05 0.148E+01 -.116E+03   -.119E-06 -.900E-01 0.114E+01   0.587E-06 -.955E-04 0.266E-02
   0.618E+02 0.346E+02 -.161E+04   -.639E+02 -.358E+02 0.161E+04   0.207E+01 0.118E+01 0.358E+00   -.383E-05 -.523E-05 0.520E-03
   -.618E+02 0.346E+02 -.161E+04   0.639E+02 -.358E+02 0.161E+04   -.207E+01 0.118E+01 0.358E+00   0.413E-05 -.104E-04 0.520E-03
   -.432E-05 -.679E+02 -.162E+04   0.785E-05 0.704E+02 0.162E+04   0.893E-06 -.257E+01 0.505E+00   -.468E-05 -.271E-03 0.142E-02
   0.867E-06 0.568E+00 -.166E+04   -.495E-05 -.578E+00 0.166E+04   -.534E-06 0.121E-01 0.925E+00   0.437E-05 0.194E-03 0.802E-03
   0.223E-05 -.148E+01 -.145E+04   -.262E-05 0.180E+01 0.148E+04   -.880E-06 -.198E+00 -.319E+02   -.663E-06 0.595E-03 -.245E-03
 -----------------------------------------------------------------------------------------------
   -.236E-05 0.402E+00 0.309E+02   -.135E-13 0.555E-14 -.227E-12   -.213E-07 -.403E+00 -.309E+02   -.705E-06 0.542E-03 0.188E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000000     -0.000810     -1.045254
      4.15779      0.80017      8.00000         0.000000      0.000401     -1.091171
      2.77186      3.20067      8.00000         0.000001      0.002567     -1.092159
      5.54372      3.20067      8.00000        -0.000000      0.002567     -1.092159
      5.54372      1.60033     10.26321        -0.026537      0.016299      0.866619
      2.77186      1.60033     10.26321         0.026538      0.016299      0.866620
      6.92965      4.00083     10.26321         0.000000      0.001002      1.733806
      4.15779      4.00083     10.26321         0.000000     -0.034381      0.861913
      8.25407      4.76549     12.67384        -0.029019     -0.016420     -0.014908
      5.60522      4.76549     12.67384         0.029019     -0.016421     -0.014908
      6.92965      2.47152     12.67384        -0.000000     -0.088222      0.045016
      4.15779      2.40050     12.63223        -0.000000      0.001677     -0.018073
      1.38593      0.78517     13.83974        -0.000002      0.115443     -0.005342
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000250     -0.000041


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06633820 eV

  energy  without entropy=      -76.05250771  energy(sigma->0) =      -76.05942295
 d Force = 0.7894206E-04[-0.346E-02, 0.362E-02]  d Energy = 0.4001988E-05 0.749E-04
 d Force = 0.9234943E-03[-0.539E-01, 0.558E-01]  d Ewald  = 0.3080319E-03 0.615E-03
 


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


    POTLOK:  cpu time      2.9722: real time      2.9729


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


 Finite differences progress:
  Degree of freedom:   2/  3
  Displacement:        2/  2
  Total:               4/  6
      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.2867: real time      0.2868
    FEWALD:  cpu time      0.0100: real time      0.0100
    ORTHCH:  cpu time      0.3145: real time      0.3152
     LOOP+:  cpu time    112.6342: real time    112.6659


--------------------------------------- Ionic step        6  -------------------------------------------




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


    POTLOK:  cpu time      0.0886: real time      0.0887
    SETDIJ:  cpu time      2.8495: real time      2.8502
     EDDAV:  cpu time      2.2318: real time      2.2323
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3161: real time      0.3162
    MIXING:  cpu time      0.0920: real time      0.0920
    --------------------------------------------
      LOOP:  cpu time      5.5789: real time      5.5802

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4063986E-02  (-0.2357092E+00)
 number of electron     126.0000012 magnetization       0.5505692
 augmentation part       37.8225361 magnetization       0.2982956

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.007264 electrons x Angstroem
 Tr[quadrupol]      -640.761735

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000009 eV
 added-field ion interaction          0.065031 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51196E-01    rms(broyden)= 0.51180E-01
  rms(prec ) = 0.51702E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.49100025
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39504.36481100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.55127986
  PAW double counting   =     11176.14477389   -10871.42960584
  entropy T*S    EENTRO =        -0.01396284
  eigenvalues    EBANDS =      -461.28561057
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06227357 eV

  energy without entropy =      -76.04831073  energy(sigma->0) =      -76.05529215


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




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


    POTLOK:  cpu time      0.0893: real time      0.0893
    SETDIJ:  cpu time      2.8254: real time      2.8262
     EDDAV:  cpu time      2.3817: real time      2.3821
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3051: real time      0.3051
    MIXING:  cpu time      0.0936: real time      0.0937
    --------------------------------------------
      LOOP:  cpu time      5.6958: real time      5.6973

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.3687975E-02  (-0.4119011E-02)
 number of electron     126.0000012 magnetization       0.5514700
 augmentation part       37.8219703 magnetization       0.2983530

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006298 electrons x Angstroem
 Tr[quadrupol]      -640.762338

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.056389 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32283E-01    rms(broyden)= 0.32280E-01
  rms(prec ) = 0.32928E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1002
  1.1002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48236022
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39504.14185571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53563043
  PAW double counting   =     11171.56994650   -10866.84020416
  entropy T*S    EENTRO =        -0.01388282
  eigenvalues    EBANDS =      -461.50261869
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06596154 eV

  energy without entropy =      -76.05207872  energy(sigma->0) =      -76.05902013


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




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


    POTLOK:  cpu time      0.0999: real time      0.1000
    SETDIJ:  cpu time      2.8313: real time      2.8320
     EDDAV:  cpu time      2.3753: real time      2.3757
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.3090: real time      0.3091
    MIXING:  cpu time      0.0941: real time      0.0941
    --------------------------------------------
      LOOP:  cpu time      5.7104: real time      5.7117

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.8190640E-05  (-0.2249397E-03)
 number of electron     126.0000012 magnetization       0.5512124
 augmentation part       37.8259799 magnetization       0.3033257

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006433 electrons x Angstroem
 Tr[quadrupol]      -640.750725

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.057594 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17719E-01    rms(broyden)= 0.17719E-01
  rms(prec ) = 0.20502E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0015
  1.4423  0.5608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48356525
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.83214919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.54070741
  PAW double counting   =     11168.54798589   -10863.81027049
  entropy T*S    EENTRO =        -0.01348549
  eigenvalues    EBANDS =      -461.82698580
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06596973 eV

  energy without entropy =      -76.05248424  energy(sigma->0) =      -76.05922699


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




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


    POTLOK:  cpu time      0.1000: real time      0.1001
    SETDIJ:  cpu time      2.8269: real time      2.8276
     EDDAV:  cpu time      2.3131: real time      2.3140
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3293: real time      0.3293
    MIXING:  cpu time      0.0951: real time      0.0951
    --------------------------------------------
      LOOP:  cpu time      5.6652: real time      5.6669

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.1319495E-02  (-0.7759119E-03)
 number of electron     126.0000012 magnetization       0.5520863
 augmentation part       37.8224143 magnetization       0.2752321

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000      0.000121 electrons x Angstroem
 Tr[quadrupol]      -640.746843

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000000 eV
 added-field ion interaction         -0.001086 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62752E-01    rms(broyden)= 0.62752E-01
  rms(prec ) = 0.74968E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  1.6615  0.5866  0.1007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.42489216
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.79606524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53827873
  PAW double counting   =     11167.33623562   -10862.58769399
  entropy T*S    EENTRO =        -0.01583588
  eigenvalues    EBANDS =      -461.81176333
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06728923 eV

  energy without entropy =      -76.05145335  energy(sigma->0) =      -76.05937129


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1112: real time      0.1113
    SETDIJ:  cpu time      2.8229: real time      2.8238
     EDDAV:  cpu time      2.3213: real time      2.3217
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3075: real time      0.3076
    MIXING:  cpu time      0.0977: real time      0.0977
    --------------------------------------------
      LOOP:  cpu time      5.6615: real time      5.6631

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1569745E-02  (-0.4662056E-03)
 number of electron     126.0000012 magnetization       0.5524794
 augmentation part       37.8240228 magnetization       0.3003440

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004645 electrons x Angstroem
 Tr[quadrupol]      -640.750601

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.041584 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11072E-01    rms(broyden)= 0.11071E-01
  rms(prec ) = 0.11819E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9456
  2.3315  0.8948  0.4515  0.1046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46755880
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.81812026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53692771
  PAW double counting   =     11166.81985848   -10862.06733813
  entropy T*S    EENTRO =        -0.01389656
  eigenvalues    EBANDS =      -461.83537221
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06571948 eV

  energy without entropy =      -76.05182293  energy(sigma->0) =      -76.05877121


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




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


    POTLOK:  cpu time      0.1015: real time      0.1015
    SETDIJ:  cpu time      2.8279: real time      2.8294
     EDDAV:  cpu time      2.2920: real time      2.2924
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3089: real time      0.3090
    MIXING:  cpu time      0.0984: real time      0.0984
    --------------------------------------------
      LOOP:  cpu time      5.6295: real time      5.6315

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.7113570E-04  (-0.3262480E-04)
 number of electron     126.0000012 magnetization       0.5527126
 augmentation part       37.8244723 magnetization       0.3015265

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006456 electrons x Angstroem
 Tr[quadrupol]      -640.749395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.057799 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62031E-02    rms(broyden)= 0.62026E-02
  rms(prec ) = 0.85128E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8346
  2.3377  0.9294  0.4656  0.3325  0.1078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48376992
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.74129546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53517662
  PAW double counting   =     11165.88714583   -10861.12840780
  entropy T*S    EENTRO =        -0.01363182
  eigenvalues    EBANDS =      -461.93306833
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06564835 eV

  energy without entropy =      -76.05201653  energy(sigma->0) =      -76.05883244


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.1018: real time      0.1020
    SETDIJ:  cpu time      2.8454: real time      2.8459
     EDDAV:  cpu time      2.3473: real time      2.3479
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3081: real time      0.3081
    MIXING:  cpu time      0.1001: real time      0.1001
    --------------------------------------------
      LOOP:  cpu time      5.7035: real time      5.7048

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.4944621E-04  (-0.1210485E-04)
 number of electron     126.0000012 magnetization       0.5528277
 augmentation part       37.8240751 magnetization       0.3001662

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004806 electrons x Angstroem
 Tr[quadrupol]      -640.749387

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.043024 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32532E-02    rms(broyden)= 0.32532E-02
  rms(prec ) = 0.38717E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.3898  0.9502  0.5591  0.4855  0.1082  0.3010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46899828
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.77005956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53612245
  PAW double counting   =     11165.75532275   -10860.99559396
  entropy T*S    EENTRO =        -0.01394831
  eigenvalues    EBANDS =      -461.89110323
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06559890 eV

  energy without entropy =      -76.05165059  energy(sigma->0) =      -76.05862475


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1004
    SETDIJ:  cpu time      2.8418: real time      2.8424
     EDDAV:  cpu time      2.3316: real time      2.3322
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3224: real time      0.3226
    MIXING:  cpu time      0.1010: real time      0.1010
    --------------------------------------------
      LOOP:  cpu time      5.6979: real time      5.6994

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1999550E-05  (-0.1682319E-05)
 number of electron     126.0000012 magnetization       0.5530682
 augmentation part       37.8243565 magnetization       0.3007268

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005076 electrons x Angstroem
 Tr[quadrupol]      -640.748104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.045442 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19212E-02    rms(broyden)= 0.19211E-02
  rms(prec ) = 0.20496E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8679
  2.4933  1.0949  1.0949  0.1082  0.5607  0.4330  0.2901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.47141609
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.73794943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53676288
  PAW double counting   =     11165.69095985   -10860.93099012
  entropy T*S    EENTRO =        -0.01386057
  eigenvalues    EBANDS =      -461.92660229
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06560090 eV

  energy without entropy =      -76.05174033  energy(sigma->0) =      -76.05867062


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1124
    SETDIJ:  cpu time      2.8419: real time      2.8426
     EDDAV:  cpu time      2.2459: real time      2.2463
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3067: real time      0.3067
    MIXING:  cpu time      0.1026: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time      5.6102: real time      5.6115

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1731671E-04  (-0.3151016E-06)
 number of electron     126.0000012 magnetization       0.5531858
 augmentation part       37.8241447 magnetization       0.3009416

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004898 electrons x Angstroem
 Tr[quadrupol]      -640.748038

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.043850 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15705E-02    rms(broyden)= 0.15705E-02
  rms(prec ) = 0.18593E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8801
  2.5598  1.4948  1.1000  0.1082  0.5679  0.4867  0.4384  0.2849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46982419
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.73728625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53664276
  PAW double counting   =     11165.63901894   -10860.87824606
  entropy T*S    EENTRO =        -0.01391869
  eigenvalues    EBANDS =      -461.92631580
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06561822 eV

  energy without entropy =      -76.05169953  energy(sigma->0) =      -76.05865887


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1014: real time      0.1015
    SETDIJ:  cpu time      2.8417: real time      2.8422
     EDDAV:  cpu time      2.0047: real time      2.0052
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3162: real time      0.3163
    MIXING:  cpu time      0.1037: real time      0.1038
    --------------------------------------------
      LOOP:  cpu time      5.3685: real time      5.3697

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.9658310E-05  (-0.1403718E-06)
 number of electron     126.0000012 magnetization       0.5532299
 augmentation part       37.8241844 magnetization       0.3012655

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004896 electrons x Angstroem
 Tr[quadrupol]      -640.747546

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.043829 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92155E-03    rms(broyden)= 0.92154E-03
  rms(prec ) = 0.11137E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9099
  2.4734  1.9748  1.0652  0.9192  0.1082  0.5405  0.4504  0.2874  0.3699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46980305
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.72198391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53661265
  PAW double counting   =     11165.62574425   -10860.86489186
  entropy T*S    EENTRO =        -0.01385611
  eigenvalues    EBANDS =      -461.94171864
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06562788 eV

  energy without entropy =      -76.05177177  energy(sigma->0) =      -76.05869982


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.1022: real time      0.1022
    SETDIJ:  cpu time      2.8407: real time      2.8412
     EDDAV:  cpu time      1.8599: real time      1.8609
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3064: real time      0.3065
    MIXING:  cpu time      0.1059: real time      0.1059
    --------------------------------------------
      LOOP:  cpu time      5.2159: real time      5.2176

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.6778864E-05  (-0.4335066E-07)
 number of electron     126.0000012 magnetization       0.5532476
 augmentation part       37.8242381 magnetization       0.3015112

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004878 electrons x Angstroem
 Tr[quadrupol]      -640.747186

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.043675 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44212E-03    rms(broyden)= 0.44212E-03
  rms(prec ) = 0.51570E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9672
  2.4629  2.2237  1.4395  1.0863  0.1082  0.6804  0.5483  0.2879  0.4445  0.3900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46964909
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.70962844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53652920
  PAW double counting   =     11165.64329840   -10860.88265151
  entropy T*S    EENTRO =        -0.01384342
  eigenvalues    EBANDS =      -461.95365066
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06563466 eV

  energy without entropy =      -76.05179123  energy(sigma->0) =      -76.05871294


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1004
    SETDIJ:  cpu time      2.8391: real time      2.8398
     EDDAV:  cpu time      1.8987: real time      1.8991
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3128: real time      0.3128
    MIXING:  cpu time      0.1160: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time      5.2676: real time      5.2689

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.4588306E-05  (-0.1285243E-07)
 number of electron     126.0000012 magnetization       0.5532438
 augmentation part       37.8242446 magnetization       0.3016409

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004830 electrons x Angstroem
 Tr[quadrupol]      -640.746799

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.043245 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23187E-03    rms(broyden)= 0.23186E-03
  rms(prec ) = 0.25624E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0007
  2.6326  2.6326  1.6024  1.1050  0.1082  0.7439  0.2875  0.5194  0.5194  0.4285
  0.4285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46921868
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.69795407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53645703
  PAW double counting   =     11165.64077977   -10860.88011510
  entropy T*S    EENTRO =        -0.01383806
  eigenvalues    EBANDS =      -461.96485018
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06563924 eV

  energy without entropy =      -76.05180119  energy(sigma->0) =      -76.05872022


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1147: real time      0.1148
    SETDIJ:  cpu time      2.8404: real time      2.8410
     EDDAV:  cpu time      1.8894: real time      1.8901
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3031: real time      0.3032
    MIXING:  cpu time      0.1175: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time      5.2660: real time      5.2674

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.3573194E-05  (-0.9668930E-08)
 number of electron     126.0000012 magnetization       0.5532072
 augmentation part       37.8242553 magnetization       0.3016384

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004737 electrons x Angstroem
 Tr[quadrupol]      -640.746363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.042410 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24843E-03    rms(broyden)= 0.24842E-03
  rms(prec ) = 0.29085E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0536
  3.5879  2.5084  1.7571  1.0917  0.1082  0.7735  0.7122  0.5489  0.2877  0.4383
  0.4383  0.3910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46838412
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.68619696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53640897
  PAW double counting   =     11165.64116053   -10860.88049379
  entropy T*S    EENTRO =        -0.01383772
  eigenvalues    EBANDS =      -461.97573066
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06564282 eV

  energy without entropy =      -76.05180510  energy(sigma->0) =      -76.05872396


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1110: real time      0.1111
    SETDIJ:  cpu time      2.8469: real time      2.8477
     EDDAV:  cpu time      1.8586: real time      1.8589
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3031: real time      0.3032
    MIXING:  cpu time      0.1193: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time      5.2396: real time      5.2410

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.3950248E-05  (-0.6666330E-08)
 number of electron     126.0000012 magnetization       0.5531000
 augmentation part       37.8242532 magnetization       0.3016091

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004646 electrons x Angstroem
 Tr[quadrupol]      -640.745877

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000004 eV
 added-field ion interaction          0.041591 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17069E-03    rms(broyden)= 0.17068E-03
  rms(prec ) = 0.20696E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1706
  4.7712  2.5693  1.9202  1.1251  1.1251  0.8849  0.1082  0.6242  0.5381  0.2876
  0.4406  0.4353  0.3886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46756533
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.67341264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53635464
  PAW double counting   =     11165.64239983   -10860.88168933
  entropy T*S    EENTRO =        -0.01383126
  eigenvalues    EBANDS =      -461.98769602
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06564677 eV

  energy without entropy =      -76.05181550  energy(sigma->0) =      -76.05873114


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1107: real time      0.1107
    SETDIJ:  cpu time      2.8437: real time      2.8446
     EDDAV:  cpu time      1.8978: real time      1.8982
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3047: real time      0.3048
    MIXING:  cpu time      0.1218: real time      0.1218
    --------------------------------------------
      LOOP:  cpu time      5.2796: real time      5.2810

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.7205046E-05  (-0.8190178E-08)
 number of electron     126.0000012 magnetization       0.5529572
 augmentation part       37.8242543 magnetization       0.3015637

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004531 electrons x Angstroem
 Tr[quadrupol]      -640.745319

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.040567 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75411E-04    rms(broyden)= 0.75410E-04
  rms(prec ) = 0.92185E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2254
  5.3111  2.5743  2.0712  1.4296  1.2169  0.8708  0.8708  0.1082  0.6123  0.5408
  0.2876  0.4435  0.4287  0.3895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46654149
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.65998873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53630161
  PAW double counting   =     11165.64755593   -10860.88682693
  entropy T*S    EENTRO =        -0.01382627
  eigenvalues    EBANDS =      -462.00007376
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06565397 eV

  energy without entropy =      -76.05182770  energy(sigma->0) =      -76.05874084


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1113: real time      0.1114
    SETDIJ:  cpu time      2.8458: real time      2.8465
     EDDAV:  cpu time      1.9117: real time      1.9120
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3034: real time      0.3035
    MIXING:  cpu time      0.1235: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      5.2965: real time      5.2978

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1040300E-04  (-0.7320416E-08)
 number of electron     126.0000012 magnetization       0.5528136
 augmentation part       37.8242572 magnetization       0.3014827

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004434 electrons x Angstroem
 Tr[quadrupol]      -640.744842

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.039698 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54249E-04    rms(broyden)= 0.54248E-04
  rms(prec ) = 0.56066E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2728
  5.7694  2.5095  2.5095  1.7627  1.1493  0.9481  0.9481  0.1082  0.6873  0.2876
  0.6111  0.5421  0.4422  0.4260  0.3905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46567227
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.64952849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53626061
  PAW double counting   =     11165.64829111   -10860.88754316
  entropy T*S    EENTRO =        -0.01382381
  eigenvalues    EBANDS =      -462.00965560
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06566437 eV

  energy without entropy =      -76.05184057  energy(sigma->0) =      -76.05875247


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1101: real time      0.1101
    SETDIJ:  cpu time      2.8472: real time      2.8489
     EDDAV:  cpu time      1.9092: real time      1.9097
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3148: real time      0.3148
    MIXING:  cpu time      0.1153: real time      0.1153
    --------------------------------------------
      LOOP:  cpu time      5.2974: real time      5.2996

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.9480544E-05  (-0.5851481E-08)
 number of electron     126.0000012 magnetization       0.5526940
 augmentation part       37.8242582 magnetization       0.3013837

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004355 electrons x Angstroem
 Tr[quadrupol]      -640.744484

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.038986 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37288E-04    rms(broyden)= 0.37288E-04
  rms(prec ) = 0.39072E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3492
  6.8976  2.8695  2.6441  1.8467  1.0734  1.0734  1.0530  0.1082  0.7976  0.2876
  0.6208  0.3907  0.4246  0.4410  0.5294  0.5294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46496120
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.64263732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53623465
  PAW double counting   =     11165.64756382   -10860.88680390
  entropy T*S    EENTRO =        -0.01382259
  eigenvalues    EBANDS =      -462.01583241
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06567386 eV

  energy without entropy =      -76.05185126  energy(sigma->0) =      -76.05876256


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0887
    SETDIJ:  cpu time      2.8416: real time      2.8423
     EDDAV:  cpu time      1.9169: real time      1.9174
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3172: real time      0.3172
    MIXING:  cpu time      0.1195: real time      0.1195
    --------------------------------------------
      LOOP:  cpu time      5.2846: real time      5.2860

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.5940354E-05  (-0.3908661E-08)
 number of electron     126.0000012 magnetization       0.5526104
 augmentation part       37.8242587 magnetization       0.3013074

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004299 electrons x Angstroem
 Tr[quadrupol]      -640.744232

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.038486 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28584E-04    rms(broyden)= 0.28584E-04
  rms(prec ) = 0.34068E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4430
  8.4282  3.2502  2.5660  1.8747  1.2735  1.2735  0.1082  0.9804  0.8114  0.8114
  0.2876  0.6154  0.5442  0.3899  0.4288  0.4380  0.4494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46446130
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.63838163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53621809
  PAW double counting   =     11165.64774096   -10860.88698032
  entropy T*S    EENTRO =        -0.01382286
  eigenvalues    EBANDS =      -462.01957802
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06567980 eV

  energy without entropy =      -76.05185694  energy(sigma->0) =      -76.05876837


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.0899
    SETDIJ:  cpu time      2.8423: real time      2.8431
     EDDAV:  cpu time      1.8807: real time      1.8813
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3166: real time      0.3166
    MIXING:  cpu time      0.1214: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time      5.2516: real time      5.2530

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.2713110E-05  (-0.1867015E-08)
 number of electron     126.0000012 magnetization       0.5525523
 augmentation part       37.8242592 magnetization       0.3012575

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004273 electrons x Angstroem
 Tr[quadrupol]      -640.744088

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.038252 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.17891E-04    rms(broyden)= 0.17891E-04
  rms(prec ) = 0.21447E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5221
  9.3253  3.8848  2.4755  2.1216  1.6599  1.2450  0.9568  0.9568  0.1082  0.8354
  0.6906  0.2876  0.6093  0.5441  0.3901  0.4251  0.4411  0.4411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46422695
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.63651083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53620954
  PAW double counting   =     11165.64849216   -10860.88773630
  entropy T*S    EENTRO =        -0.01382306
  eigenvalues    EBANDS =      -462.02120366
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06568251 eV

  energy without entropy =      -76.05185945  energy(sigma->0) =      -76.05877098


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0890: real time      0.0891
    SETDIJ:  cpu time      2.8476: real time      2.8483
     EDDAV:  cpu time      1.7825: real time      1.7828
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3173: real time      0.3174
    MIXING:  cpu time      0.1240: real time      0.1240
    --------------------------------------------
      LOOP:  cpu time      5.1611: real time      5.1624

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1140346E-05  (-0.7913205E-09)
 number of electron     126.0000012 magnetization       0.5525333
 augmentation part       37.8242604 magnetization       0.3012420

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004268 electrons x Angstroem
 Tr[quadrupol]      -640.744028

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.038210 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10563E-04    rms(broyden)= 0.10563E-04
  rms(prec ) = 0.11174E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5254
  9.6197  4.2624  2.4625  2.2733  1.7125  1.2506  1.0201  1.0201  0.1082  0.7917
  0.7917  0.2876  0.6003  0.5623  0.5094  0.3902  0.4269  0.4366  0.4572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46418481
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.63660553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53621146
  PAW double counting   =     11165.64884862   -10860.88809988
  entropy T*S    EENTRO =        -0.01382273
  eigenvalues    EBANDS =      -462.02106311
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06568365 eV

  energy without entropy =      -76.05186092  energy(sigma->0) =      -76.05877229


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0892: real time      0.0893
    SETDIJ:  cpu time      2.8442: real time      2.8448
     EDDAV:  cpu time      1.8902: real time      1.8907
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      4.8244: real time      4.8255

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2582092E-06  (-0.1156315E-09)
 number of electron     126.0000012 magnetization       0.5525333
 augmentation part       37.8242604 magnetization       0.3012420

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004269 electrons x Angstroem
 Tr[quadrupol]      -640.744007

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.038221 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46419599
  Ewald energy   TEWEN  =     30070.11366074
  -Hartree energ DENC   =    -39503.63674627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.53621317
  PAW double counting   =     11165.64871162   -10860.88796288
  entropy T*S    EENTRO =        -0.01382239
  eigenvalues    EBANDS =      -462.02093584
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06568391 eV

  energy without entropy =      -76.05186152  energy(sigma->0) =      -76.05877271


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7822       2 -73.8162       3 -73.8162       4 -73.8162       5 -74.1294
       6 -74.1294       7 -74.3629       8 -74.1293       9 -74.3423      10 -74.3423
      11 -74.3423      12 -73.5340      13 -76.9983
 
 
 
 E-fermi :   0.0025     XC(G=0):  -5.4828     alpha+bet : -5.6403

 val. band max:       -0.0404704968   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0404273187   @ k =   0.0000   0.5000   0.0000
 fundamental gap:      0.0808978155
 Fermi energy:         0.0025496640

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5601      1.00000
      2      -9.2416      1.00000
      3      -7.7117      1.00000
      4      -7.2378      1.00000
      5      -7.0418      1.00000
      6      -7.0418      1.00000
      7      -6.8036      1.00000
      8      -6.6795      1.00000
      9      -6.6795      1.00000
     10      -6.6652      1.00000
     11      -6.2343      1.00000
     12      -6.2343      1.00000
     13      -6.2239      1.00000
     14      -5.8899      1.00000
     15      -5.8899      1.00000
     16      -5.8644      1.00000
     17      -5.4446      1.00000
     18      -5.4446      1.00000
     19      -4.5253      1.00000
     20      -4.3061      1.00000
     21      -4.1796      1.00000
     22      -4.1796      1.00000
     23      -3.9985      1.00000
     24      -3.9985      1.00000
     25      -3.9493      1.00000
     26      -3.7238      1.00000
     27      -3.7238      1.00000
     28      -3.3422      1.00000
     29      -3.3299      1.00000
     30      -3.3299      1.00000
     31      -3.2168      1.00000
     32      -3.2168      1.00000
     33      -2.9590      1.00000
     34      -2.8749      1.00000
     35      -2.8749      1.00000
     36      -2.8057      1.00000
     37      -2.4715      1.00000
     38      -2.4715      1.00000
     39      -2.3442      1.00000
     40      -1.7172      1.00000
     41      -1.5942      1.00000
     42      -1.5942      1.00000
     43      -1.4387      1.00000
     44      -1.4387      1.00000
     45      -1.2027      1.00000
     46      -1.2027      1.00000
     47      -1.0434      1.00000
     48      -0.7387      1.00000
     49      -0.7387      1.00000
     50      -0.5495      1.00000
     51      -0.4659      1.00000
     52      -0.4659      1.00000
     53      -0.4643      1.00000
     54      -0.2486      1.00000
     55      -0.2486      1.00000
     56      -0.2071      1.00000
     57      -0.0977      0.99770
     58      -0.0977      0.99770
     59      -0.0420      0.89620
     60      -0.0405      0.88816
     61      -0.0405      0.88816
     62       0.0834      0.01110
     63       0.3102      0.00000
     64       0.3102      0.00000
     65       0.3421      0.00000
     66       0.3811      0.00000
     67       0.3811      0.00000
     68       0.8440      0.00000
     69       1.2930      0.00000
     70       1.2930      0.00000
     71       1.6577      0.00000
     72       2.5768      0.00000
     73       2.5768      0.00000
     74       2.7182      0.00000
     75       2.7467      0.00000
     76       2.7467      0.00000
     77       4.2149      0.00000
     78       5.4706      0.00000
     79       5.8502      0.00000
     80       5.9182      0.00000
     81       5.9182      0.00000
     82       6.0230      0.00000
     83       6.2902      0.00000
     84       6.2902      0.00000
     85       6.6053      0.00000
     86       6.7734      0.00000
     87       7.3087      0.00000
     88       7.6681      0.00000
     89       7.6681      0.00000
     90       8.2999      0.00000
     91       8.6759      0.00000
     92       9.4568      0.00000
     93       9.7242      0.00000
     94       9.7242      0.00000
     95      10.6334      0.00000
     96      10.6334      0.00000
     97      10.8528      0.00000
     98      11.1099      0.00000
     99      11.1099      0.00000
    100      11.1113      0.00000
    101      11.1967      0.00000
    102      11.1967      0.00000
    103      11.2552      0.00000
    104      11.6208      0.00000
    105      12.1074      0.00000
    106      12.2379      0.00000
    107      12.2379      0.00000
    108      12.3159      0.00000
    109      12.6018      0.00000
    110      12.6018      0.00000
    111      12.6869      0.00000
    112      12.7561      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5300      1.00000
      2      -7.7618      1.00000
      3      -7.4111      1.00000
      4      -6.9337      1.00000
      5      -6.3666      1.00000
      6      -6.3021      1.00000
      7      -6.0585      1.00000
      8      -5.8828      1.00000
      9      -5.7419      1.00000
     10      -5.6219      1.00000
     11      -5.5920      1.00000
     12      -5.4680      1.00000
     13      -5.3560      1.00000
     14      -5.1215      1.00000
     15      -5.0847      1.00000
     16      -5.0693      1.00000
     17      -4.9622      1.00000
     18      -4.7543      1.00000
     19      -4.7371      1.00000
     20      -4.6668      1.00000
     21      -4.4061      1.00000
     22      -4.3275      1.00000
     23      -4.2843      1.00000
     24      -4.2267      1.00000
     25      -4.1963      1.00000
     26      -4.1818      1.00000
     27      -3.8511      1.00000
     28      -3.7694      1.00000
     29      -3.6447      1.00000
     30      -3.5964      1.00000
     31      -3.4206      1.00000
     32      -3.3250      1.00000
     33      -3.2463      1.00000
     34      -3.1355      1.00000
     35      -3.1031      1.00000
     36      -3.0829      1.00000
     37      -3.0116      1.00000
     38      -2.9040      1.00000
     39      -2.8690      1.00000
     40      -2.7569      1.00000
     41      -2.6168      1.00000
     42      -2.5661      1.00000
     43      -2.4975      1.00000
     44      -2.3327      1.00000
     45      -2.2383      1.00000
     46      -2.1769      1.00000
     47      -2.1101      1.00000
     48      -2.0323      1.00000
     49      -1.9117      1.00000
     50      -1.7919      1.00000
     51      -1.7601      1.00000
     52      -1.6628      1.00000
     53      -1.6422      1.00000
     54      -1.5608      1.00000
     55      -1.2637      1.00000
     56      -1.1148      1.00000
     57      -1.0991      1.00000
     58      -0.9287      1.00000
     59      -0.7594      1.00000
     60      -0.6690      1.00000
     61      -0.5938      1.00000
     62      -0.3493      1.00000
     63      -0.3079      1.00000
     64      -0.1492      0.99999
     65       0.0404      0.14200
     66       0.1672      0.00000
     67       0.3575      0.00000
     68       0.9471      0.00000
     69       1.7396      0.00000
     70       1.9268      0.00000
     71       2.0290      0.00000
     72       2.2380      0.00000
     73       3.1638      0.00000
     74       3.4632      0.00000
     75       4.6093      0.00000
     76       4.7947      0.00000
     77       5.2445      0.00000
     78       5.4595      0.00000
     79       6.7450      0.00000
     80       6.9142      0.00000
     81       7.3828      0.00000
     82       7.4565      0.00000
     83       7.5903      0.00000
     84       7.6507      0.00000
     85       7.8532      0.00000
     86       7.9418      0.00000
     87       8.0114      0.00000
     88       8.3515      0.00000
     89       8.3902      0.00000
     90       8.4927      0.00000
     91       9.5660      0.00000
     92       9.6653      0.00000
     93       9.7280      0.00000
     94       9.7295      0.00000
     95       9.7472      0.00000
     96       9.8567      0.00000
     97      10.1416      0.00000
     98      10.2361      0.00000
     99      10.5869      0.00000
    100      10.7737      0.00000
    101      11.0913      0.00000
    102      11.1449      0.00000
    103      11.5758      0.00000
    104      11.8123      0.00000
    105      11.9608      0.00000
    106      12.1435      0.00000
    107      12.5304      0.00000
    108      12.6235      0.00000
    109      12.7757      0.00000
    110      12.8074      0.00000
    111      12.9367      0.00000
    112      12.9709      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.5300      1.00000
      2      -7.7618      1.00000
      3      -7.4111      1.00000
      4      -6.9337      1.00000
      5      -6.3666      1.00000
      6      -6.3021      1.00000
      7      -6.0585      1.00000
      8      -5.8828      1.00000
      9      -5.7419      1.00000
     10      -5.6219      1.00000
     11      -5.5920      1.00000
     12      -5.4680      1.00000
     13      -5.3560      1.00000
     14      -5.1215      1.00000
     15      -5.0847      1.00000
     16      -5.0693      1.00000
     17      -4.9622      1.00000
     18      -4.7543      1.00000
     19      -4.7371      1.00000
     20      -4.6668      1.00000
     21      -4.4061      1.00000
     22      -4.3275      1.00000
     23      -4.2843      1.00000
     24      -4.2267      1.00000
     25      -4.1963      1.00000
     26      -4.1818      1.00000
     27      -3.8511      1.00000
     28      -3.7694      1.00000
     29      -3.6447      1.00000
     30      -3.5964      1.00000
     31      -3.4206      1.00000
     32      -3.3250      1.00000
     33      -3.2463      1.00000
     34      -3.1355      1.00000
     35      -3.1031      1.00000
     36      -3.0829      1.00000
     37      -3.0116      1.00000
     38      -2.9040      1.00000
     39      -2.8690      1.00000
     40      -2.7569      1.00000
     41      -2.6168      1.00000
     42      -2.5661      1.00000
     43      -2.4975      1.00000
     44      -2.3327      1.00000
     45      -2.2383      1.00000
     46      -2.1769      1.00000
     47      -2.1101      1.00000
     48      -2.0323      1.00000
     49      -1.9117      1.00000
     50      -1.7919      1.00000
     51      -1.7601      1.00000
     52      -1.6628      1.00000
     53      -1.6422      1.00000
     54      -1.5608      1.00000
     55      -1.2637      1.00000
     56      -1.1148      1.00000
     57      -1.0991      1.00000
     58      -0.9287      1.00000
     59      -0.7594      1.00000
     60      -0.6690      1.00000
     61      -0.5938      1.00000
     62      -0.3493      1.00000
     63      -0.3079      1.00000
     64      -0.1492      0.99999
     65       0.0404      0.14200
     66       0.1672      0.00000
     67       0.3575      0.00000
     68       0.9471      0.00000
     69       1.7396      0.00000
     70       1.9268      0.00000
     71       2.0290      0.00000
     72       2.2380      0.00000
     73       3.1638      0.00000
     74       3.4632      0.00000
     75       4.6093      0.00000
     76       4.7947      0.00000
     77       5.2445      0.00000
     78       5.4595      0.00000
     79       6.7450      0.00000
     80       6.9142      0.00000
     81       7.3828      0.00000
     82       7.4565      0.00000
     83       7.5903      0.00000
     84       7.6507      0.00000
     85       7.8532      0.00000
     86       7.9418      0.00000
     87       8.0114      0.00000
     88       8.3515      0.00000
     89       8.3902      0.00000
     90       8.4927      0.00000
     91       9.5660      0.00000
     92       9.6653      0.00000
     93       9.7280      0.00000
     94       9.7295      0.00000
     95       9.7472      0.00000
     96       9.8567      0.00000
     97      10.1416      0.00000
     98      10.2361      0.00000
     99      10.5869      0.00000
    100      10.7737      0.00000
    101      11.0913      0.00000
    102      11.1449      0.00000
    103      11.5758      0.00000
    104      11.8123      0.00000
    105      11.9608      0.00000
    106      12.1435      0.00000
    107      12.5304      0.00000
    108      12.6234      0.00000
    109      12.7757      0.00000
    110      12.8074      0.00000
    111      12.9367      0.00000
    112      12.9709      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.5300      1.00000
      2      -7.7618      1.00000
      3      -7.4111      1.00000
      4      -6.9337      1.00000
      5      -6.3666      1.00000
      6      -6.3021      1.00000
      7      -6.0585      1.00000
      8      -5.8828      1.00000
      9      -5.7419      1.00000
     10      -5.6219      1.00000
     11      -5.5920      1.00000
     12      -5.4680      1.00000
     13      -5.3560      1.00000
     14      -5.1215      1.00000
     15      -5.0847      1.00000
     16      -5.0693      1.00000
     17      -4.9622      1.00000
     18      -4.7543      1.00000
     19      -4.7371      1.00000
     20      -4.6668      1.00000
     21      -4.4061      1.00000
     22      -4.3275      1.00000
     23      -4.2843      1.00000
     24      -4.2267      1.00000
     25      -4.1963      1.00000
     26      -4.1818      1.00000
     27      -3.8511      1.00000
     28      -3.7694      1.00000
     29      -3.6447      1.00000
     30      -3.5964      1.00000
     31      -3.4206      1.00000
     32      -3.3250      1.00000
     33      -3.2463      1.00000
     34      -3.1355      1.00000
     35      -3.1031      1.00000
     36      -3.0829      1.00000
     37      -3.0116      1.00000
     38      -2.9040      1.00000
     39      -2.8690      1.00000
     40      -2.7569      1.00000
     41      -2.6168      1.00000
     42      -2.5661      1.00000
     43      -2.4975      1.00000
     44      -2.3327      1.00000
     45      -2.2383      1.00000
     46      -2.1769      1.00000
     47      -2.1101      1.00000
     48      -2.0323      1.00000
     49      -1.9117      1.00000
     50      -1.7919      1.00000
     51      -1.7601      1.00000
     52      -1.6628      1.00000
     53      -1.6422      1.00000
     54      -1.5608      1.00000
     55      -1.2637      1.00000
     56      -1.1148      1.00000
     57      -1.0991      1.00000
     58      -0.9287      1.00000
     59      -0.7594      1.00000
     60      -0.6690      1.00000
     61      -0.5938      1.00000
     62      -0.3493      1.00000
     63      -0.3079      1.00000
     64      -0.1492      0.99999
     65       0.0404      0.14201
     66       0.1672      0.00000
     67       0.3575      0.00000
     68       0.9471      0.00000
     69       1.7396      0.00000
     70       1.9268      0.00000
     71       2.0290      0.00000
     72       2.2380      0.00000
     73       3.1638      0.00000
     74       3.4632      0.00000
     75       4.6093      0.00000
     76       4.7947      0.00000
     77       5.2445      0.00000
     78       5.4595      0.00000
     79       6.7450      0.00000
     80       6.9142      0.00000
     81       7.3828      0.00000
     82       7.4565      0.00000
     83       7.5903      0.00000
     84       7.6507      0.00000
     85       7.8532      0.00000
     86       7.9418      0.00000
     87       8.0114      0.00000
     88       8.3515      0.00000
     89       8.3902      0.00000
     90       8.4927      0.00000
     91       9.5660      0.00000
     92       9.6653      0.00000
     93       9.7280      0.00000
     94       9.7294      0.00000
     95       9.7472      0.00000
     96       9.8567      0.00000
     97      10.1416      0.00000
     98      10.2361      0.00000
     99      10.5869      0.00000
    100      10.7737      0.00000
    101      11.0913      0.00000
    102      11.1449      0.00000
    103      11.5758      0.00000
    104      11.8123      0.00000
    105      11.9608      0.00000
    106      12.1435      0.00000
    107      12.5304      0.00000
    108      12.6234      0.00000
    109      12.7757      0.00000
    110      12.8074      0.00000
    111      12.9367      0.00000
    112      12.9709      0.00000
 Fermi energy:         0.0025496640

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5691      1.00000
      2      -9.2290      1.00000
      3      -7.7152      1.00000
      4      -7.2161      1.00000
      5      -7.0485      1.00000
      6      -7.0485      1.00000
      7      -6.7982      1.00000
      8      -6.6148      1.00000
      9      -6.6148      1.00000
     10      -6.5768      1.00000
     11      -6.2226      1.00000
     12      -6.2226      1.00000
     13      -6.2118      1.00000
     14      -5.8713      1.00000
     15      -5.8713      1.00000
     16      -5.8322      1.00000
     17      -5.4399      1.00000
     18      -5.4399      1.00000
     19      -4.5271      1.00000
     20      -4.2728      1.00000
     21      -4.1751      1.00000
     22      -4.1751      1.00000
     23      -3.9687      1.00000
     24      -3.9687      1.00000
     25      -3.9152      1.00000
     26      -3.6179      1.00000
     27      -3.6179      1.00000
     28      -3.3298      1.00000
     29      -3.3057      1.00000
     30      -3.3057      1.00000
     31      -3.2154      1.00000
     32      -3.2154      1.00000
     33      -2.9247      1.00000
     34      -2.8405      1.00000
     35      -2.8405      1.00000
     36      -2.8035      1.00000
     37      -2.4670      1.00000
     38      -2.4670      1.00000
     39      -2.3418      1.00000
     40      -1.7191      1.00000
     41      -1.5604      1.00000
     42      -1.5604      1.00000
     43      -1.4023      1.00000
     44      -1.4023      1.00000
     45      -1.1945      1.00000
     46      -1.1945      1.00000
     47      -1.0216      1.00000
     48      -0.7279      1.00000
     49      -0.7279      1.00000
     50      -0.5419      1.00000
     51      -0.4424      1.00000
     52      -0.4424      1.00000
     53      -0.4402      1.00000
     54      -0.2201      1.00000
     55      -0.2201      1.00000
     56      -0.1840      1.00000
     57      -0.0809      0.99090
     58      -0.0809      0.99090
     59      -0.0421      0.89656
     60       0.1118      0.00100
     61       0.1119      0.00100
     62       0.1477      0.00002
     63       0.3168      0.00000
     64       0.3168      0.00000
     65       0.3665      0.00000
     66       0.4067      0.00000
     67       0.4067      0.00000
     68       0.8440      0.00000
     69       1.2921      0.00000
     70       1.2921      0.00000
     71       1.6766      0.00000
     72       2.5883      0.00000
     73       2.5883      0.00000
     74       2.7425      0.00000
     75       2.7860      0.00000
     76       2.7860      0.00000
     77       4.2285      0.00000
     78       5.4530      0.00000
     79       5.8445      0.00000
     80       5.9377      0.00000
     81       5.9377      0.00000
     82       6.0316      0.00000
     83       6.3055      0.00000
     84       6.3055      0.00000
     85       6.5587      0.00000
     86       6.8129      0.00000
     87       7.3084      0.00000
     88       7.6828      0.00000
     89       7.6828      0.00000
     90       8.2696      0.00000
     91       8.6640      0.00000
     92       9.4623      0.00000
     93       9.7284      0.00000
     94       9.7284      0.00000
     95      10.6432      0.00000
     96      10.6432      0.00000
     97      10.8476      0.00000
     98      11.1076      0.00000
     99      11.1076      0.00000
    100      11.1076      0.00000
    101      11.1936      0.00000
    102      11.1936      0.00000
    103      11.2529      0.00000
    104      11.5990      0.00000
    105      12.0811      0.00000
    106      12.2117      0.00000
    107      12.2117      0.00000
    108      12.2970      0.00000
    109      12.5655      0.00000
    110      12.5656      0.00000
    111      12.6456      0.00000
    112      12.7649      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.5391      1.00000
      2      -7.7582      1.00000
      3      -7.3978      1.00000
      4      -6.9234      1.00000
      5      -6.3731      1.00000
      6      -6.3004      1.00000
      7      -6.0493      1.00000
      8      -5.8576      1.00000
      9      -5.7064      1.00000
     10      -5.6061      1.00000
     11      -5.5668      1.00000
     12      -5.4515      1.00000
     13      -5.3318      1.00000
     14      -5.0550      1.00000
     15      -5.0492      1.00000
     16      -4.9949      1.00000
     17      -4.9425      1.00000
     18      -4.7395      1.00000
     19      -4.7195      1.00000
     20      -4.6540      1.00000
     21      -4.3855      1.00000
     22      -4.2716      1.00000
     23      -4.2346      1.00000
     24      -4.1973      1.00000
     25      -4.1747      1.00000
     26      -4.1480      1.00000
     27      -3.8232      1.00000
     28      -3.7477      1.00000
     29      -3.6477      1.00000
     30      -3.5816      1.00000
     31      -3.3995      1.00000
     32      -3.3144      1.00000
     33      -3.2371      1.00000
     34      -3.1313      1.00000
     35      -3.0820      1.00000
     36      -3.0639      1.00000
     37      -3.0009      1.00000
     38      -2.8845      1.00000
     39      -2.8521      1.00000
     40      -2.7424      1.00000
     41      -2.5724      1.00000
     42      -2.5247      1.00000
     43      -2.4829      1.00000
     44      -2.2781      1.00000
     45      -2.1439      1.00000
     46      -2.1402      1.00000
     47      -2.0844      1.00000
     48      -2.0073      1.00000
     49      -1.8857      1.00000
     50      -1.7775      1.00000
     51      -1.7397      1.00000
     52      -1.6526      1.00000
     53      -1.6143      1.00000
     54      -1.5449      1.00000
     55      -1.2288      1.00000
     56      -1.0826      1.00000
     57      -1.0649      1.00000
     58      -0.9036      1.00000
     59      -0.7328      1.00000
     60      -0.6449      1.00000
     61      -0.5670      1.00000
     62      -0.3218      1.00000
     63      -0.2866      1.00000
     64      -0.1167      0.99963
     65       0.0930      0.00524
     66       0.2322      0.00000
     67       0.3558      0.00000
     68       0.9481      0.00000
     69       1.7609      0.00000
     70       1.9355      0.00000
     71       2.0758      0.00000
     72       2.2802      0.00000
     73       3.1688      0.00000
     74       3.4730      0.00000
     75       4.6175      0.00000
     76       4.8065      0.00000
     77       5.2593      0.00000
     78       5.4683      0.00000
     79       6.7396      0.00000
     80       6.9038      0.00000
     81       7.4067      0.00000
     82       7.4776      0.00000
     83       7.5848      0.00000
     84       7.6402      0.00000
     85       7.8660      0.00000
     86       7.8923      0.00000
     87       7.9666      0.00000
     88       8.3586      0.00000
     89       8.3930      0.00000
     90       8.4941      0.00000
     91       9.5756      0.00000
     92       9.6524      0.00000
     93       9.7103      0.00000
     94       9.7267      0.00000
     95       9.7284      0.00000
     96       9.8339      0.00000
     97      10.1241      0.00000
     98      10.2319      0.00000
     99      10.5847      0.00000
    100      10.7693      0.00000
    101      11.0374      0.00000
    102      11.0956      0.00000
    103      11.5724      0.00000
    104      11.8055      0.00000
    105      11.9616      0.00000
    106      12.1457      0.00000
    107      12.5224      0.00000
    108      12.6124      0.00000
    109      12.7651      0.00000
    110      12.7867      0.00000
    111      12.9288      0.00000
    112      12.9816      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.5391      1.00000
      2      -7.7582      1.00000
      3      -7.3978      1.00000
      4      -6.9234      1.00000
      5      -6.3731      1.00000
      6      -6.3004      1.00000
      7      -6.0493      1.00000
      8      -5.8576      1.00000
      9      -5.7064      1.00000
     10      -5.6061      1.00000
     11      -5.5668      1.00000
     12      -5.4515      1.00000
     13      -5.3318      1.00000
     14      -5.0550      1.00000
     15      -5.0492      1.00000
     16      -4.9949      1.00000
     17      -4.9425      1.00000
     18      -4.7395      1.00000
     19      -4.7195      1.00000
     20      -4.6540      1.00000
     21      -4.3855      1.00000
     22      -4.2716      1.00000
     23      -4.2346      1.00000
     24      -4.1973      1.00000
     25      -4.1747      1.00000
     26      -4.1480      1.00000
     27      -3.8232      1.00000
     28      -3.7477      1.00000
     29      -3.6477      1.00000
     30      -3.5816      1.00000
     31      -3.3995      1.00000
     32      -3.3144      1.00000
     33      -3.2371      1.00000
     34      -3.1313      1.00000
     35      -3.0820      1.00000
     36      -3.0639      1.00000
     37      -3.0009      1.00000
     38      -2.8845      1.00000
     39      -2.8521      1.00000
     40      -2.7424      1.00000
     41      -2.5724      1.00000
     42      -2.5247      1.00000
     43      -2.4829      1.00000
     44      -2.2781      1.00000
     45      -2.1439      1.00000
     46      -2.1402      1.00000
     47      -2.0844      1.00000
     48      -2.0073      1.00000
     49      -1.8857      1.00000
     50      -1.7775      1.00000
     51      -1.7397      1.00000
     52      -1.6526      1.00000
     53      -1.6143      1.00000
     54      -1.5449      1.00000
     55      -1.2288      1.00000
     56      -1.0826      1.00000
     57      -1.0649      1.00000
     58      -0.9036      1.00000
     59      -0.7328      1.00000
     60      -0.6449      1.00000
     61      -0.5670      1.00000
     62      -0.3218      1.00000
     63      -0.2866      1.00000
     64      -0.1167      0.99963
     65       0.0930      0.00524
     66       0.2322      0.00000
     67       0.3558      0.00000
     68       0.9481      0.00000
     69       1.7609      0.00000
     70       1.9355      0.00000
     71       2.0758      0.00000
     72       2.2802      0.00000
     73       3.1688      0.00000
     74       3.4730      0.00000
     75       4.6175      0.00000
     76       4.8065      0.00000
     77       5.2593      0.00000
     78       5.4683      0.00000
     79       6.7396      0.00000
     80       6.9038      0.00000
     81       7.4067      0.00000
     82       7.4776      0.00000
     83       7.5848      0.00000
     84       7.6402      0.00000
     85       7.8660      0.00000
     86       7.8923      0.00000
     87       7.9666      0.00000
     88       8.3586      0.00000
     89       8.3930      0.00000
     90       8.4941      0.00000
     91       9.5756      0.00000
     92       9.6524      0.00000
     93       9.7103      0.00000
     94       9.7267      0.00000
     95       9.7284      0.00000
     96       9.8339      0.00000
     97      10.1241      0.00000
     98      10.2319      0.00000
     99      10.5847      0.00000
    100      10.7693      0.00000
    101      11.0374      0.00000
    102      11.0955      0.00000
    103      11.5724      0.00000
    104      11.8055      0.00000
    105      11.9616      0.00000
    106      12.1457      0.00000
    107      12.5224      0.00000
    108      12.6124      0.00000
    109      12.7651      0.00000
    110      12.7867      0.00000
    111      12.9288      0.00000
    112      12.9816      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.5391      1.00000
      2      -7.7582      1.00000
      3      -7.3978      1.00000
      4      -6.9234      1.00000
      5      -6.3731      1.00000
      6      -6.3004      1.00000
      7      -6.0493      1.00000
      8      -5.8576      1.00000
      9      -5.7064      1.00000
     10      -5.6061      1.00000
     11      -5.5668      1.00000
     12      -5.4515      1.00000
     13      -5.3318      1.00000
     14      -5.0550      1.00000
     15      -5.0492      1.00000
     16      -4.9949      1.00000
     17      -4.9425      1.00000
     18      -4.7395      1.00000
     19      -4.7195      1.00000
     20      -4.6540      1.00000
     21      -4.3855      1.00000
     22      -4.2716      1.00000
     23      -4.2346      1.00000
     24      -4.1973      1.00000
     25      -4.1747      1.00000
     26      -4.1480      1.00000
     27      -3.8232      1.00000
     28      -3.7477      1.00000
     29      -3.6477      1.00000
     30      -3.5816      1.00000
     31      -3.3995      1.00000
     32      -3.3144      1.00000
     33      -3.2371      1.00000
     34      -3.1313      1.00000
     35      -3.0820      1.00000
     36      -3.0639      1.00000
     37      -3.0009      1.00000
     38      -2.8845      1.00000
     39      -2.8521      1.00000
     40      -2.7424      1.00000
     41      -2.5724      1.00000
     42      -2.5247      1.00000
     43      -2.4829      1.00000
     44      -2.2781      1.00000
     45      -2.1439      1.00000
     46      -2.1402      1.00000
     47      -2.0844      1.00000
     48      -2.0073      1.00000
     49      -1.8857      1.00000
     50      -1.7775      1.00000
     51      -1.7397      1.00000
     52      -1.6526      1.00000
     53      -1.6143      1.00000
     54      -1.5449      1.00000
     55      -1.2288      1.00000
     56      -1.0826      1.00000
     57      -1.0649      1.00000
     58      -0.9036      1.00000
     59      -0.7328      1.00000
     60      -0.6449      1.00000
     61      -0.5670      1.00000
     62      -0.3218      1.00000
     63      -0.2866      1.00000
     64      -0.1167      0.99963
     65       0.0930      0.00524
     66       0.2322      0.00000
     67       0.3558      0.00000
     68       0.9481      0.00000
     69       1.7609      0.00000
     70       1.9355      0.00000
     71       2.0758      0.00000
     72       2.2802      0.00000
     73       3.1688      0.00000
     74       3.4730      0.00000
     75       4.6175      0.00000
     76       4.8065      0.00000
     77       5.2593      0.00000
     78       5.4683      0.00000
     79       6.7396      0.00000
     80       6.9038      0.00000
     81       7.4067      0.00000
     82       7.4776      0.00000
     83       7.5848      0.00000
     84       7.6402      0.00000
     85       7.8660      0.00000
     86       7.8923      0.00000
     87       7.9666      0.00000
     88       8.3586      0.00000
     89       8.3930      0.00000
     90       8.4941      0.00000
     91       9.5756      0.00000
     92       9.6524      0.00000
     93       9.7103      0.00000
     94       9.7267      0.00000
     95       9.7284      0.00000
     96       9.8339      0.00000
     97      10.1241      0.00000
     98      10.2319      0.00000
     99      10.5847      0.00000
    100      10.7693      0.00000
    101      11.0374      0.00000
    102      11.0956      0.00000
    103      11.5724      0.00000
    104      11.8055      0.00000
    105      11.9616      0.00000
    106      12.1457      0.00000
    107      12.5224      0.00000
    108      12.6123      0.00000
    109      12.7651      0.00000
    110      12.7867      0.00000
    111      12.9288      0.00000
    112      12.9816      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
 -6.700  -0.000  -0.000  -0.010  -0.000  -6.797  -0.000  -0.000
 -0.000  -6.528   0.000  -0.000  -0.010  -0.000  -6.630   0.000
 -0.000   0.000  -6.510  -0.000  -0.000  -0.000   0.000  -6.612
 -0.010  -0.000  -0.000  -6.528  -0.000  -0.010  -0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.700  -0.000  -0.010  -0.000
 -6.797  -0.000  -0.000  -0.010  -0.000  -6.878  -0.000  -0.000
 -0.000  -6.630   0.000  -0.000  -0.010  -0.000  -6.715   0.000
 -0.000   0.000  -6.612  -0.000  -0.000  -0.000   0.000  -6.698
 -0.010  -0.000  -0.000  -6.630  -0.000  -0.009  -0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.797  -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
 -6.696  -0.000  -0.000  -0.011  -0.000  -6.793  -0.000  -0.000
 -0.000  -6.525  -0.000  -0.000  -0.011  -0.000  -6.626  -0.000
 -0.000  -0.000  -6.507  -0.000  -0.000  -0.000  -0.000  -6.610
 -0.011  -0.000  -0.000  -6.525  -0.000  -0.011  -0.000  -0.000
 -0.000  -0.011  -0.000  -0.000  -6.696  -0.000  -0.011  -0.000
 -6.793  -0.000  -0.000  -0.011  -0.000  -6.874  -0.000  -0.000
 -0.000  -6.626  -0.000  -0.000  -0.011  -0.000  -6.712  -0.000
 -0.000  -0.000  -6.610  -0.000  -0.000  -0.000  -0.000  -6.696
 -0.011  -0.000  -0.000  -6.626  -0.000  -0.011  -0.000  -0.000
 -0.000  -0.011  -0.000  -0.000  -6.793  -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  -0.084   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  -0.257   0.000  -1.693   0.000  -0.000   0.054  -0.000   0.000  -0.000   0.000  -0.000  -0.064  -0.000
 -0.000   4.585  -0.000  -0.000  -0.257   0.000  -2.656   0.000   0.000   0.069   0.000  -0.000  -0.285   0.000   0.000   0.021
  0.000  -0.000   4.420  -0.000  -0.000  -0.000   0.000  -2.877   0.000   0.000   1.026  -0.175  -0.000  -0.353   0.000   0.000
 -0.257  -0.000  -0.000   4.585  -0.000   0.069   0.000   0.000  -2.656   0.000  -0.000   0.000   0.000   0.000  -0.285  -0.000
  0.000  -0.257  -0.000  -0.000   2.534  -0.000   0.054   0.000   0.000  -1.693  -0.000   0.000  -0.064   0.000   0.000   0.003
 -1.693   0.000  -0.000   0.069  -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  -2.656   0.000   0.000   0.054  -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  -2.877   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
  0.054   0.000   0.000  -2.656   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   0.069   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   1.026  -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
  0.050  -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   0.019  -0.000  -0.000  -0.029   0.000  -0.011   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   0.019  -0.000   0.020   0.000  -0.000  -0.011   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.029  -0.000  -0.000   0.050  -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  -0.011   0.000   0.000   0.018  -0.000   0.005  -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  -0.011   0.000  -0.012  -0.000   0.000   0.005  -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)         0.002         0.029
    CHARGE:  cpu time      0.3813: real time      0.3813
    FORLOC:  cpu time      0.0102: real time      0.0103
    FORNL :  cpu time      2.7197: real time      2.7200
    STRESS:  cpu time      4.3808: real time      4.3817
    FORCOR:  cpu time      0.0623: real time      0.0624
    FORHAR:  cpu time      0.0107: real time      0.0107
    MIXING:  cpu time      0.1357: real time      0.1357
    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   36934.95176 36934.95175-43799.80313    -0.00003     0.00006     0.00000
  Hartree 38860.73063 38860.73063-38217.82347    -0.00001     0.00001     0.00000
  E(xc)    -560.18193  -560.18193  -566.09539     0.00000     0.00000     0.00000
  Local  -78012.77430-78012.77423 79681.64170    -0.00001    -0.00006    -0.00000
  n-local    30.12725    30.12726    32.77221     0.00000    -0.00000    -0.00000
  augment   623.96372   623.96367   663.62392     0.00004    -0.00000     0.00000
  Kinetic  1841.20685  1841.20684  1946.52978    -0.00000    -0.00001     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.55005   -13.55004     9.27160    -0.00001    -0.00000     0.00000
  in kB     -39.73794   -39.73790    27.19061    -0.00002    -0.00001     0.00000
  external pressure =      -17.43 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
 -----------------------------------------------------------------------------------------------
   0.115E-07 0.196E-04 0.188E+04   0.891E-07 -.263E-06 -.188E+04   -.521E-07 0.702E-06 -.133E+01   -.859E-07 -.198E-04 -.243E-03
   -.672E-07 -.128E+00 0.188E+04   -.797E-07 0.139E+00 -.188E+04   0.101E-06 -.126E-01 -.119E+01   0.876E-07 -.151E-04 -.256E-03
   -.111E+00 0.640E-01 0.188E+04   0.120E+00 -.694E-01 -.188E+04   -.109E-01 0.629E-02 -.119E+01   0.409E-05 0.173E-04 -.233E-03
   0.111E+00 0.640E-01 0.188E+04   -.120E+00 -.694E-01 -.188E+04   0.109E-01 0.629E-02 -.119E+01   -.409E-05 0.172E-04 -.233E-03
   -.136E+01 0.788E+00 0.115E+03   0.141E+01 -.816E+00 -.115E+03   -.765E-01 0.442E-01 0.114E+01   -.874E-05 0.807E-05 -.417E-03
   0.136E+01 0.788E+00 0.115E+03   -.141E+01 -.816E+00 -.115E+03   0.765E-01 0.442E-01 0.114E+01   0.875E-05 0.806E-05 -.417E-03
   -.256E-05 -.271E-04 0.126E+03   0.252E-05 0.205E-04 -.125E+03   -.467E-07 -.803E-06 0.322E+00   -.168E-07 0.728E-05 -.438E-03
   0.127E-05 -.158E+01 0.115E+03   -.130E-05 0.163E+01 -.115E+03   -.914E-07 -.884E-01 0.114E+01   0.119E-07 -.193E-04 -.397E-03
   0.588E+02 0.340E+02 -.162E+04   -.609E+02 -.352E+02 0.161E+04   0.216E+01 0.125E+01 0.462E+00   0.103E-04 0.196E-05 -.197E-03
   -.588E+02 0.340E+02 -.162E+04   0.609E+02 -.352E+02 0.161E+04   -.216E+01 0.125E+01 0.462E+00   -.103E-04 0.182E-05 -.197E-03
   -.849E-05 -.679E+02 -.162E+04   0.771E-05 0.703E+02 0.161E+04   0.596E-06 -.249E+01 0.462E+00   -.123E-06 -.132E-04 -.124E-03
   0.493E-05 0.256E-04 -.166E+04   -.487E-05 -.423E-04 0.166E+04   -.371E-06 -.412E-05 0.927E+00   0.112E-06 0.201E-04 -.176E-03
   0.184E-05 -.518E-04 -.145E+04   -.196E-05 0.612E-04 0.148E+04   -.124E-06 -.180E-04 -.318E+02   -.176E-07 0.124E-04 -.658E-05
 -----------------------------------------------------------------------------------------------
   -.211E-05 -.413E-05 0.306E+02   -.212E-13 0.698E-14 0.136E-11   0.951E-06 -.225E-04 -.306E+02   -.226E-07 0.268E-04 -.334E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000000      0.000000     -1.044119
      4.15779      0.80017      8.00000         0.000000     -0.001857     -1.090033
      2.77186      3.20067      8.00000        -0.001609      0.000929     -1.090033
      5.54372      3.20067      8.00000         0.001609      0.000929     -1.090033
      5.54372      1.60033     10.26321        -0.026812      0.015479      0.867834
      2.77186      1.60033     10.26321         0.026812      0.015479      0.867834
      6.92965      4.00083     10.26321        -0.000000     -0.000000      1.742715
      4.15779      4.00083     10.26321        -0.000000     -0.030960      0.867833
      8.25407      4.76549     12.67384         0.084123      0.048570      0.061792
      5.60522      4.76549     12.67384        -0.084123      0.048570      0.061793
      6.92965      2.47152     12.67384        -0.000000     -0.097142      0.061794
      4.15779      2.40050     12.63223        -0.000000     -0.000001     -0.022637
      1.38593      0.80017     13.85474        -0.000000      0.000004     -0.194742
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000     -0.000286


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06568391 eV

  energy  without entropy=      -76.05186152  energy(sigma->0) =      -76.05877271
 d Force =-0.6347799E-03[-0.292E-02, 0.165E-02]  d Energy =-0.6542893E-03 0.195E-04
 d Force = 0.2222891E+02[ 0.222E+02, 0.222E+02]  d Ewald  = 0.2222892E+02-0.154E-04
 


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


    POTLOK:  cpu time      2.9741: real time      2.9749


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


 Finite differences progress:
  Degree of freedom:   3/  3
  Displacement:        1/  2
  Total:               5/  6
      MLFF:  cpu time      0.0006: real time      0.0015
    WAVPRE:  cpu time      0.2960: real time      0.2961
    FEWALD:  cpu time      0.0100: real time      0.0100
    ORTHCH:  cpu time      0.3155: real time      0.3156
     LOOP+:  cpu time    127.9903: real time    128.0263


--------------------------------------- Ionic step        7  -------------------------------------------




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


    POTLOK:  cpu time      0.1106: real time      0.1109
    SETDIJ:  cpu time      2.8511: real time      2.8516
     EDDAV:  cpu time      2.2338: real time      2.2345
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3163: real time      0.3164
    MIXING:  cpu time      0.0938: real time      0.0938
    --------------------------------------------
      LOOP:  cpu time      5.6065: real time      5.6079

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5848763E-02  (-0.4768612E+00)
 number of electron     126.0000009 magnetization       0.5513292
 augmentation part       37.8294615 magnetization       0.3042679

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.004271 electrons x Angstroem
 Tr[quadrupol]      -640.743988

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000003 eV
 added-field ion interaction          0.037987 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79185E-01    rms(broyden)= 0.79157E-01
  rms(prec ) = 0.79767E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.46396174
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39546.83907008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.60152999
  PAW double counting   =     11165.64862931   -10860.88788065
  entropy T*S    EENTRO =        -0.01354255
  eigenvalues    EBANDS =      -463.30765540
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.05983489 eV

  energy without entropy =      -76.04629234  energy(sigma->0) =      -76.05306361


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




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


    POTLOK:  cpu time      0.0893: real time      0.0894
    SETDIJ:  cpu time      2.8435: real time      2.8441
     EDDAV:  cpu time      2.4118: real time      2.4123
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3068: real time      0.3069
    MIXING:  cpu time      0.0945: real time      0.0945
    --------------------------------------------
      LOOP:  cpu time      5.7468: real time      5.7480

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.6448872E-02  (-0.7422282E-02)
 number of electron     126.0000009 magnetization       0.5496288
 augmentation part       37.8306772 magnetization       0.3026050

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.005940 electrons x Angstroem
 Tr[quadrupol]      -640.742276

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000006 eV
 added-field ion interaction          0.052825 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37220E-01    rms(broyden)= 0.37215E-01
  rms(prec ) = 0.37911E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3412
  1.3412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.47879741
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39547.18617917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62795690
  PAW double counting   =     11176.80944038   -10872.08136542
  entropy T*S    EENTRO =        -0.01382357
  eigenvalues    EBANDS =      -462.97530305
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06628376 eV

  energy without entropy =      -76.05246019  energy(sigma->0) =      -76.05937197


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




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


    POTLOK:  cpu time      0.1016: real time      0.1017
    SETDIJ:  cpu time      2.8417: real time      2.8425
     EDDAV:  cpu time      2.3890: real time      2.3895
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3073: real time      0.3073
    MIXING:  cpu time      0.0955: real time      0.0955
    --------------------------------------------
      LOOP:  cpu time      5.7360: real time      5.7373

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.7189583E-04  (-0.2289444E-03)
 number of electron     126.0000009 magnetization       0.5499206
 augmentation part       37.8230114 magnetization       0.2960874

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006363 electrons x Angstroem
 Tr[quadrupol]      -640.769078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000007 eV
 added-field ion interaction          0.056584 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21794E-01    rms(broyden)= 0.21794E-01
  rms(prec ) = 0.25647E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0862
  1.5849  0.5875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48255551
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.02786307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.62501143
  PAW double counting   =     11183.37630632   -10878.66954217
  entropy T*S    EENTRO =        -0.01428076
  eigenvalues    EBANDS =      -462.11259189
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06621186 eV

  energy without entropy =      -76.05193110  energy(sigma->0) =      -76.05907148


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




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


    POTLOK:  cpu time      0.1005: real time      0.1006
    SETDIJ:  cpu time      2.8409: real time      2.8415
     EDDAV:  cpu time      2.3506: real time      2.3517
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3297: real time      0.3297
    MIXING:  cpu time      0.0961: real time      0.0962
    --------------------------------------------
      LOOP:  cpu time      5.7186: real time      5.7205

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2406765E-02  (-0.8578924E-03)
 number of electron     126.0000009 magnetization       0.5490803
 augmentation part       37.8276129 magnetization       0.3180911

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.016041 electrons x Angstroem
 Tr[quadrupol]      -640.770465

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000043 eV
 added-field ion interaction          0.142652 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70894E-01    rms(broyden)= 0.70894E-01
  rms(prec ) = 0.86451E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8493
  1.8182  0.6279  0.1018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.56858772
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39547.97417501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63019736
  PAW double counting   =     11184.66253490   -10879.97185224
  entropy T*S    EENTRO =        -0.01176808
  eigenvalues    EBANDS =      -462.24633604
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06861863 eV

  energy without entropy =      -76.05685055  energy(sigma->0) =      -76.06273459


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.1130: real time      0.1131
    SETDIJ:  cpu time      2.8457: real time      2.8464
     EDDAV:  cpu time      2.3035: real time      2.3042
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3078: real time      0.3079
    MIXING:  cpu time      0.0978: real time      0.0978
    --------------------------------------------
      LOOP:  cpu time      5.6686: real time      5.6701

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.2685322E-02  (-0.5504746E-03)
 number of electron     126.0000009 magnetization       0.5486204
 augmentation part       37.8259916 magnetization       0.3012921

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009669 electrons x Angstroem
 Tr[quadrupol]      -640.765755

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.085990 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11090E-01    rms(broyden)= 0.11089E-01
  rms(prec ) = 0.13023E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9765
  2.3701  0.9095  0.5049  0.1213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51195208
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39547.97102044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63349791
  PAW double counting   =     11185.74575904   -10881.06386711
  entropy T*S    EENTRO =        -0.01361055
  eigenvalues    EBANDS =      -462.18283700
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06593331 eV

  energy without entropy =      -76.05232276  energy(sigma->0) =      -76.05912803


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.1002: real time      0.1002
    SETDIJ:  cpu time      2.8446: real time      2.8454
     EDDAV:  cpu time      2.3366: real time      2.3372
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3077: real time      0.3077
    MIXING:  cpu time      0.0988: real time      0.0988
    --------------------------------------------
      LOOP:  cpu time      5.6886: real time      5.6901

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.5438170E-04  (-0.4417157E-04)
 number of electron     126.0000009 magnetization       0.5483589
 augmentation part       37.8250390 magnetization       0.2994485

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.006946 electrons x Angstroem
 Tr[quadrupol]      -640.770665

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000008 eV
 added-field ion interaction          0.061777 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79748E-02    rms(broyden)= 0.79743E-02
  rms(prec ) = 0.10474E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8556
  2.3525  0.9498  0.5543  0.1266  0.2947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.48774655
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.13648416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63342386
  PAW double counting   =     11186.78423649   -10882.11120397
  entropy T*S    EENTRO =        -0.01409972
  eigenvalues    EBANDS =      -461.98369074
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06587893 eV

  energy without entropy =      -76.05177921  energy(sigma->0) =      -76.05882907


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




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


    POTLOK:  cpu time      0.1000: real time      0.1001
    SETDIJ:  cpu time      2.8398: real time      2.8405
     EDDAV:  cpu time      2.3937: real time      2.3947
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3068: real time      0.3069
    MIXING:  cpu time      0.0995: real time      0.0995
    --------------------------------------------
      LOOP:  cpu time      5.7406: real time      5.7426

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.8324473E-04  (-0.1161581E-04)
 number of electron     126.0000009 magnetization       0.5480502
 augmentation part       37.8256276 magnetization       0.3000062

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008610 electrons x Angstroem
 Tr[quadrupol]      -640.770223

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000012 eV
 added-field ion interaction          0.076569 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28855E-02    rms(broyden)= 0.28854E-02
  rms(prec ) = 0.30307E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8500
  2.4055  0.9676  0.7610  0.5395  0.1267  0.2994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50253487
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.08813505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63226553
  PAW double counting   =     11186.87040090   -10882.19918947
  entropy T*S    EENTRO =        -0.01374881
  eigenvalues    EBANDS =      -462.04411643
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06579568 eV

  energy without entropy =      -76.05204687  energy(sigma->0) =      -76.05892128


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.1013: real time      0.1014
    SETDIJ:  cpu time      2.8317: real time      2.8323
     EDDAV:  cpu time      2.3840: real time      2.3846
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3231: real time      0.3231
    MIXING:  cpu time      0.1008: real time      0.1009
    --------------------------------------------
      LOOP:  cpu time      5.7417: real time      5.7431

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.5369460E-05  (-0.1796635E-05)
 number of electron     126.0000009 magnetization       0.5475720
 augmentation part       37.8257107 magnetization       0.2999963

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008802 electrons x Angstroem
 Tr[quadrupol]      -640.771083

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.078278 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32211E-02    rms(broyden)= 0.32210E-02
  rms(prec ) = 0.36466E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9122
  2.5398  1.2243  1.0838  0.6107  0.1266  0.4953  0.3051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50424325
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.09816756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63157218
  PAW double counting   =     11186.81871934   -10882.14836440
  entropy T*S    EENTRO =        -0.01374658
  eigenvalues    EBANDS =      -462.03425005
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06580105 eV

  energy without entropy =      -76.05205447  energy(sigma->0) =      -76.05892776


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1107
    SETDIJ:  cpu time      2.8335: real time      2.8344
     EDDAV:  cpu time      2.2844: real time      2.2850
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3158: real time      0.3159
    MIXING:  cpu time      0.1027: real time      0.1028
    --------------------------------------------
      LOOP:  cpu time      5.6478: real time      5.6495

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.6081078E-05  (-0.4576108E-06)
 number of electron     126.0000009 magnetization       0.5471949
 augmentation part       37.8260810 magnetization       0.2993816

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008995 electrons x Angstroem
 Tr[quadrupol]      -640.771379

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.079997 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20192E-02    rms(broyden)= 0.20192E-02
  rms(prec ) = 0.25563E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9393
  2.4561  1.7584  1.0305  0.8344  0.5840  0.1266  0.4268  0.2978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50596130
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.10820119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63190967
  PAW double counting   =     11186.75057035   -10882.08151607
  entropy T*S    EENTRO =        -0.01370313
  eigenvalues    EBANDS =      -462.02502082
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06580713 eV

  energy without entropy =      -76.05210400  energy(sigma->0) =      -76.05895557


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.1039: real time      0.1039
    SETDIJ:  cpu time      2.8344: real time      2.8359
     EDDAV:  cpu time      1.9259: real time      1.9263
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3074: real time      0.3075
    MIXING:  cpu time      0.1035: real time      0.1035
    --------------------------------------------
      LOOP:  cpu time      5.2759: real time      5.2779

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.1372099E-04  (-0.3745725E-06)
 number of electron     126.0000009 magnetization       0.5469624
 augmentation part       37.8259303 magnetization       0.2987568

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.008950 electrons x Angstroem
 Tr[quadrupol]      -640.772393

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000013 eV
 added-field ion interaction          0.079591 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69220E-03    rms(broyden)= 0.69219E-03
  rms(prec ) = 0.81381E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9382
  2.4471  1.8654  1.0387  1.0387  0.6067  0.6067  0.1266  0.4162  0.2975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50555604
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.14144503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63196368
  PAW double counting   =     11186.66225154   -10881.99263550
  entropy T*S    EENTRO =        -0.01379278
  eigenvalues    EBANDS =      -461.99191156
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06582085 eV

  energy without entropy =      -76.05202807  energy(sigma->0) =      -76.05892446


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0996: real time      0.0997
    SETDIJ:  cpu time      2.8220: real time      2.8227
     EDDAV:  cpu time      1.8847: real time      1.8852
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3102: real time      0.3103
    MIXING:  cpu time      0.1070: real time      0.1070
    --------------------------------------------
      LOOP:  cpu time      5.2243: real time      5.2257

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1653747E-04  (-0.5975472E-07)
 number of electron     126.0000009 magnetization       0.5467283
 augmentation part       37.8258925 magnetization       0.2984922

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009048 electrons x Angstroem
 Tr[quadrupol]      -640.773012

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.080469 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56373E-03    rms(broyden)= 0.56373E-03
  rms(prec ) = 0.63776E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9497
  2.6101  2.0292  1.1323  1.1323  0.1266  0.6812  0.5995  0.2988  0.4981  0.3891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50643354
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.15976537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63202232
  PAW double counting   =     11186.63896221   -10881.96923672
  entropy T*S    EENTRO =        -0.01378236
  eigenvalues    EBANDS =      -461.97466378
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06583739 eV

  energy without entropy =      -76.05205503  energy(sigma->0) =      -76.05894621


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.1006: real time      0.1007
    SETDIJ:  cpu time      2.8371: real time      2.8378
     EDDAV:  cpu time      1.8546: real time      1.8551
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3043: real time      0.3044
    MIXING:  cpu time      0.1156: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time      5.2130: real time      5.2143

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1791203E-04  (-0.2032517E-07)
 number of electron     126.0000009 magnetization       0.5464724
 augmentation part       37.8258940 magnetization       0.2981496

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009167 electrons x Angstroem
 Tr[quadrupol]      -640.773751

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000014 eV
 added-field ion interaction          0.081526 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27511E-03    rms(broyden)= 0.27511E-03
  rms(prec ) = 0.32569E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9960
  2.6634  2.3278  1.2879  1.2879  0.8529  0.1266  0.6609  0.6292  0.2985  0.4299
  0.3909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50748985
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.18090930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63208764
  PAW double counting   =     11186.63370633   -10881.96408717
  entropy T*S    EENTRO =        -0.01379631
  eigenvalues    EBANDS =      -461.95453910
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06585530 eV

  energy without entropy =      -76.05205899  energy(sigma->0) =      -76.05895715


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.1099: real time      0.1100
    SETDIJ:  cpu time      2.8416: real time      2.8423
     EDDAV:  cpu time      1.8736: real time      1.8739
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3037: real time      0.3037
    MIXING:  cpu time      0.1177: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time      5.2473: real time      5.2485

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.2861375E-04  (-0.1951550E-07)
 number of electron     126.0000009 magnetization       0.5462099
 augmentation part       37.8258888 magnetization       0.2979587

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009388 electrons x Angstroem
 Tr[quadrupol]      -640.774754

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.083487 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42596E-03    rms(broyden)= 0.42596E-03
  rms(prec ) = 0.53262E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0703
  2.7270  2.7270  1.9019  1.0421  0.9936  0.9936  0.1266  0.6113  0.6113  0.2985
  0.4280  0.3832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.50945019
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.20751281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63217452
  PAW double counting   =     11186.62628694   -10881.95665475
  entropy T*S    EENTRO =        -0.01378986
  eigenvalues    EBANDS =      -461.93003091
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06588392 eV

  energy without entropy =      -76.05209406  energy(sigma->0) =      -76.05898899


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1112
    SETDIJ:  cpu time      2.8413: real time      2.8420
     EDDAV:  cpu time      1.8979: real time      1.8983
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3048: real time      0.3048
    MIXING:  cpu time      0.1197: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time      5.2755: real time      5.2767

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.3121137E-04  (-0.1707726E-07)
 number of electron     126.0000009 magnetization       0.5460599
 augmentation part       37.8258824 magnetization       0.2977343

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009622 electrons x Angstroem
 Tr[quadrupol]      -640.775948

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000015 eV
 added-field ion interaction          0.085566 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20113E-03    rms(broyden)= 0.20113E-03
  rms(prec ) = 0.26772E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1285
  3.8189  2.6473  1.9838  1.0880  1.0880  0.1266  0.8131  0.8034  0.5966  0.5966
  0.2985  0.4264  0.3837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51152879
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.23822445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63228899
  PAW double counting   =     11186.62148565   -10881.95185630
  entropy T*S    EENTRO =        -0.01379618
  eigenvalues    EBANDS =      -461.90153440
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06591513 eV

  energy without entropy =      -76.05211895  energy(sigma->0) =      -76.05901704


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.1109: real time      0.1110
    SETDIJ:  cpu time      2.8463: real time      2.8472
     EDDAV:  cpu time      1.9156: real time      1.9166
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3039: real time      0.3040
    MIXING:  cpu time      0.1214: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time      5.2989: real time      5.3011

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1657065E-04  (-0.7134470E-08)
 number of electron     126.0000009 magnetization       0.5459453
 augmentation part       37.8258728 magnetization       0.2975960

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009793 electrons x Angstroem
 Tr[quadrupol]      -640.776780

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.087090 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12601E-03    rms(broyden)= 0.12601E-03
  rms(prec ) = 0.17259E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2454
  5.6288  2.5534  2.1093  1.1998  1.1998  0.8997  0.8997  0.1266  0.6112  0.6112
  0.2985  0.4868  0.4269  0.3837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51305171
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.25801793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63234118
  PAW double counting   =     11186.61740625   -10881.94778380
  entropy T*S    EENTRO =        -0.01380127
  eigenvalues    EBANDS =      -461.88332059
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06593170 eV

  energy without entropy =      -76.05213043  energy(sigma->0) =      -76.05903106


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.1124: real time      0.1124
    SETDIJ:  cpu time      2.8438: real time      2.8445
     EDDAV:  cpu time      1.9249: real time      1.9259
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3052: real time      0.3052
    MIXING:  cpu time      0.1233: real time      0.1232
    --------------------------------------------
      LOOP:  cpu time      5.3103: real time      5.3120

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1213286E-04  (-0.5783889E-08)
 number of electron     126.0000009 magnetization       0.5459676
 augmentation part       37.8258706 magnetization       0.2975895

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.009964 electrons x Angstroem
 Tr[quadrupol]      -640.777625

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000016 eV
 added-field ion interaction          0.088609 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55296E-04    rms(broyden)= 0.55295E-04
  rms(prec ) = 0.67856E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3441
  6.8591  2.4609  2.3617  1.6015  1.2165  0.9893  0.9893  0.8107  0.1266  0.6076
  0.6076  0.2985  0.3801  0.4257  0.4257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51457024
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.27672353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63238963
  PAW double counting   =     11186.61669126   -10881.94710566
  entropy T*S    EENTRO =        -0.01380586
  eigenvalues    EBANDS =      -461.86615268
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06594383 eV

  energy without entropy =      -76.05213797  energy(sigma->0) =      -76.05904090


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.1127: real time      0.1128
    SETDIJ:  cpu time      2.8554: real time      2.8561
     EDDAV:  cpu time      1.9252: real time      1.9259
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3198: real time      0.3199
    MIXING:  cpu time      0.1178: real time      0.1179
    --------------------------------------------
      LOOP:  cpu time      5.3317: real time      5.3333

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.6079921E-05  (-0.3012093E-08)
 number of electron     126.0000009 magnetization       0.5460131
 augmentation part       37.8258725 magnetization       0.2976448

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010077 electrons x Angstroem
 Tr[quadrupol]      -640.778076

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.089615 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53898E-04    rms(broyden)= 0.53898E-04
  rms(prec ) = 0.73086E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3591
  7.1102  2.5498  2.5498  1.8153  1.2126  0.9985  0.9985  0.1266  0.8200  0.8200
  0.6065  0.6065  0.2985  0.3807  0.4305  0.4214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51557636
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.28344423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63239638
  PAW double counting   =     11186.62033967   -10881.95077655
  entropy T*S    EENTRO =        -0.01380487
  eigenvalues    EBANDS =      -461.86042944
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06594991 eV

  energy without entropy =      -76.05214504  energy(sigma->0) =      -76.05904747


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0900
    SETDIJ:  cpu time      2.8547: real time      2.8558
     EDDAV:  cpu time      1.8672: real time      1.8678
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3182: real time      0.3183
    MIXING:  cpu time      0.1203: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time      5.2512: real time      5.2530

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.3902962E-05  (-0.1441996E-08)
 number of electron     126.0000009 magnetization       0.5460773
 augmentation part       37.8258705 magnetization       0.2977079

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010129 electrons x Angstroem
 Tr[quadrupol]      -640.778295

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.090078 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42067E-04    rms(broyden)= 0.42067E-04
  rms(prec ) = 0.55527E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4115
  7.4745  2.9982  2.5702  2.0213  1.2659  1.2659  0.9907  0.9907  0.9001  0.1266
  0.6484  0.6042  0.6042  0.2985  0.3808  0.4314  0.4233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51603865
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.28538885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63239269
  PAW double counting   =     11186.62103570   -10881.95146506
  entropy T*S    EENTRO =        -0.01380511
  eigenvalues    EBANDS =      -461.85895459
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06595381 eV

  energy without entropy =      -76.05214871  energy(sigma->0) =      -76.05905126


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0894
    SETDIJ:  cpu time      2.8469: real time      2.8479
     EDDAV:  cpu time      1.8672: real time      1.8677
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3196: real time      0.3197
    MIXING:  cpu time      0.1223: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      5.2462: real time      5.2478

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.3686342E-05  (-0.1966309E-08)
 number of electron     126.0000009 magnetization       0.5461216
 augmentation part       37.8258687 magnetization       0.2977421

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010174 electrons x Angstroem
 Tr[quadrupol]      -640.778501

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.090483 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18118E-04    rms(broyden)= 0.18118E-04
  rms(prec ) = 0.20843E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5175
  8.3524  4.0353  2.5060  2.2452  1.6755  1.2670  1.0073  1.0073  0.8671  0.8671
  0.1266  0.6127  0.6127  0.6008  0.2985  0.3808  0.4308  0.4228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51644387
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.28617684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63238277
  PAW double counting   =     11186.62092434   -10881.95134312
  entropy T*S    EENTRO =        -0.01380636
  eigenvalues    EBANDS =      -461.85857491
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06595750 eV

  energy without entropy =      -76.05215114  energy(sigma->0) =      -76.05905432


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0901
    SETDIJ:  cpu time      2.8389: real time      2.8394
     EDDAV:  cpu time      1.8446: real time      1.8449
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.3188: real time      0.3188
    MIXING:  cpu time      0.1248: real time      0.1249
    --------------------------------------------
      LOOP:  cpu time      5.2177: real time      5.2189

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1504523E-05  (-0.9479405E-09)
 number of electron     126.0000009 magnetization       0.5461384
 augmentation part       37.8258688 magnetization       0.2977539

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010199 electrons x Angstroem
 Tr[quadrupol]      -640.778628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.090701 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11819E-04    rms(broyden)= 0.11819E-04
  rms(prec ) = 0.12639E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5346
  8.6797  4.5381  2.5055  2.3210  1.8044  1.2492  1.0353  1.0353  0.9198  0.9198
  0.1266  0.2985  0.6526  0.6526  0.5921  0.5921  0.3808  0.4223  0.4309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51666148
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.28639493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63237689
  PAW double counting   =     11186.62128230   -10881.95169581
  entropy T*S    EENTRO =        -0.01380669
  eigenvalues    EBANDS =      -461.85857501
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06595900 eV

  energy without entropy =      -76.05215232  energy(sigma->0) =      -76.05905566


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0900
    SETDIJ:  cpu time      2.8573: real time      2.8586
     EDDAV:  cpu time      1.8697: real time      1.8702
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.8178: real time      4.8198

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.2715824E-06  (-0.1591752E-09)
 number of electron     126.0000009 magnetization       0.5461384
 augmentation part       37.8258688 magnetization       0.2977539

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.010203 electrons x Angstroem
 Tr[quadrupol]      -640.778665

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000017 eV
 added-field ion interaction          0.090734 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.51669443
  Ewald energy   TEWEN  =     30114.54319081
  -Hartree energ DENC   =    -39548.28621684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        64.63237429
  PAW double counting   =     11186.62157677   -10881.95199016
  entropy T*S    EENTRO =        -0.01380672
  eigenvalues    EBANDS =      -461.85878381
  atomic energy  EATOM  =      9181.73100196
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -76.06595928 eV

  energy without entropy =      -76.05215255  energy(sigma->0) =      -76.05905591


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




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.7708       2 -73.8035       3 -73.8035       4 -73.8035       5 -74.1243
       6 -74.1243       7 -74.3430       8 -74.1243       9 -74.3366      10 -74.3366
      11 -74.3366      12 -73.5134      13 -77.0770
 
 
 
 E-fermi :   0.0100     XC(G=0):  -5.4906     alpha+bet : -5.6399

 val. band max:       -0.0300178337   @ k =   0.0000   0.0000   0.0000
 cond. band min:       0.0481889634   @ k =   0.0000   0.5000   0.0000
 fundamental gap:      0.0782067972
 Fermi energy:         0.0099817234

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7154      1.00000
      2      -9.2303      1.00000
      3      -7.7082      1.00000
      4      -7.2371      1.00000
      5      -7.1358      1.00000
      6      -7.1358      1.00000
      7      -6.8122      1.00000
      8      -6.6700      1.00000
      9      -6.6700      1.00000
     10      -6.6576      1.00000
     11      -6.2362      1.00000
     12      -6.2362      1.00000
     13      -6.2166      1.00000
     14      -5.8812      1.00000
     15      -5.8812      1.00000
     16      -5.8537      1.00000
     17      -5.4803      1.00000
     18      -5.4803      1.00000
     19      -4.5028      1.00000
     20      -4.3136      1.00000
     21      -4.1779      1.00000
     22      -4.1779      1.00000
     23      -3.9905      1.00000
     24      -3.9905      1.00000
     25      -3.9401      1.00000
     26      -3.7147      1.00000
     27      -3.7147      1.00000
     28      -3.3356      1.00000
     29      -3.3176      1.00000
     30      -3.3176      1.00000
     31      -3.2044      1.00000
     32      -3.2044      1.00000
     33      -2.9508      1.00000
     34      -2.8588      1.00000
     35      -2.8588      1.00000
     36      -2.7865      1.00000
     37      -2.4692      1.00000
     38      -2.4692      1.00000
     39      -2.3328      1.00000
     40      -1.7100      1.00000
     41      -1.5854      1.00000
     42      -1.5854      1.00000
     43      -1.4293      1.00000
     44      -1.4293      1.00000
     45      -1.1886      1.00000
     46      -1.1886      1.00000
     47      -1.0250      1.00000
     48      -0.7205      1.00000
     49      -0.7205      1.00000
     50      -0.5388      1.00000
     51      -0.4627      1.00000
     52      -0.4627      1.00000
     53      -0.4568      1.00000
     54      -0.2404      1.00000
     55      -0.2404      1.00000
     56      -0.1963      1.00000
     57      -0.0877      0.99712
     58      -0.0877      0.99712
     59      -0.0404      0.92292
     60      -0.0300      0.87106
     61      -0.0300      0.87105
     62       0.0883      0.01334
     63       0.3272      0.00000
     64       0.3272      0.00000
     65       0.3540      0.00000
     66       0.3990      0.00000
     67       0.3990      0.00000
     68       0.8620      0.00000
     69       1.3123      0.00000
     70       1.3123      0.00000
     71       1.6686      0.00000
     72       2.5892      0.00000
     73       2.5892      0.00000
     74       2.7292      0.00000
     75       2.7561      0.00000
     76       2.7561      0.00000
     77       4.2601      0.00000
     78       5.4405      0.00000
     79       5.8402      0.00000
     80       5.9314      0.00000
     81       5.9314      0.00000
     82       6.0346      0.00000
     83       6.3055      0.00000
     84       6.3055      0.00000
     85       6.5166      0.00000
     86       6.7876      0.00000
     87       7.3590      0.00000
     88       7.7001      0.00000
     89       7.7001      0.00000
     90       8.2647      0.00000
     91       8.6496      0.00000
     92       9.4630      0.00000
     93       9.7188      0.00000
     94       9.7188      0.00000
     95      10.6355      0.00000
     96      10.6355      0.00000
     97      10.8335      0.00000
     98      11.0901      0.00000
     99      11.0901      0.00000
    100      11.1132      0.00000
    101      11.2041      0.00000
    102      11.2041      0.00000
    103      11.2596      0.00000
    104      11.5882      0.00000
    105      12.0480      0.00000
    106      12.2019      0.00000
    107      12.2019      0.00000
    108      12.2857      0.00000
    109      12.5385      0.00000
    110      12.5386      0.00000
    111      12.6202      0.00000
    112      12.7651      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6835      1.00000
      2      -7.8058      1.00000
      3      -7.4036      1.00000
      4      -6.9825      1.00000
      5      -6.5147      1.00000
      6      -6.3374      1.00000
      7      -6.0765      1.00000
      8      -5.8810      1.00000
      9      -5.7320      1.00000
     10      -5.6203      1.00000
     11      -5.5828      1.00000
     12      -5.4630      1.00000
     13      -5.3557      1.00000
     14      -5.1143      1.00000
     15      -5.0896      1.00000
     16      -5.0634      1.00000
     17      -4.9549      1.00000
     18      -4.7462      1.00000
     19      -4.7323      1.00000
     20      -4.6616      1.00000
     21      -4.3998      1.00000
     22      -4.3162      1.00000
     23      -4.2763      1.00000
     24      -4.2146      1.00000
     25      -4.1862      1.00000
     26      -4.1786      1.00000
     27      -3.8419      1.00000
     28      -3.7604      1.00000
     29      -3.6406      1.00000
     30      -3.5881      1.00000
     31      -3.4091      1.00000
     32      -3.3131      1.00000
     33      -3.2377      1.00000
     34      -3.1228      1.00000
     35      -3.0932      1.00000
     36      -3.0698      1.00000
     37      -2.9983      1.00000
     38      -2.9001      1.00000
     39      -2.8575      1.00000
     40      -2.7419      1.00000
     41      -2.6077      1.00000
     42      -2.5542      1.00000
     43      -2.4795      1.00000
     44      -2.3223      1.00000
     45      -2.2315      1.00000
     46      -2.1691      1.00000
     47      -2.1000      1.00000
     48      -2.0232      1.00000
     49      -1.8933      1.00000
     50      -1.7898      1.00000
     51      -1.7422      1.00000
     52      -1.6538      1.00000
     53      -1.6239      1.00000
     54      -1.5487      1.00000
     55      -1.2534      1.00000
     56      -1.1053      1.00000
     57      -1.0828      1.00000
     58      -0.9175      1.00000
     59      -0.7357      1.00000
     60      -0.6478      1.00000
     61      -0.5876      1.00000
     62      -0.3433      1.00000
     63      -0.2972      1.00000
     64      -0.1387      0.99999
     65       0.0482      0.13992
     66       0.1842      0.00000
     67       0.3894      0.00000
     68       0.9905      0.00000
     69       1.7493      0.00000
     70       1.9527      0.00000
     71       2.0430      0.00000
     72       2.2526      0.00000
     73       3.1914      0.00000
     74       3.5019      0.00000
     75       4.6137      0.00000
     76       4.8048      0.00000
     77       5.2683      0.00000
     78       5.4830      0.00000
     79       6.7345      0.00000
     80       6.8951      0.00000
     81       7.3893      0.00000
     82       7.4657      0.00000
     83       7.5853      0.00000
     84       7.6382      0.00000
     85       7.8559      0.00000
     86       7.8643      0.00000
     87       7.9322      0.00000
     88       8.3722      0.00000
     89       8.3954      0.00000
     90       8.4862      0.00000
     91       9.5831      0.00000
     92       9.6460      0.00000
     93       9.6964      0.00000
     94       9.7182      0.00000
     95       9.7245      0.00000
     96       9.8250      0.00000
     97      10.1140      0.00000
     98      10.2430      0.00000
     99      10.5865      0.00000
    100      10.7727      0.00000
    101      10.9985      0.00000
    102      11.0606      0.00000
    103      11.5758      0.00000
    104      11.8057      0.00000
    105      11.9451      0.00000
    106      12.1334      0.00000
    107      12.5160      0.00000
    108      12.6031      0.00000
    109      12.7479      0.00000
    110      12.7734      0.00000
    111      12.9154      0.00000
    112      12.9793      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6835      1.00000
      2      -7.8058      1.00000
      3      -7.4036      1.00000
      4      -6.9825      1.00000
      5      -6.5147      1.00000
      6      -6.3374      1.00000
      7      -6.0765      1.00000
      8      -5.8810      1.00000
      9      -5.7320      1.00000
     10      -5.6203      1.00000
     11      -5.5828      1.00000
     12      -5.4630      1.00000
     13      -5.3557      1.00000
     14      -5.1143      1.00000
     15      -5.0896      1.00000
     16      -5.0634      1.00000
     17      -4.9549      1.00000
     18      -4.7462      1.00000
     19      -4.7323      1.00000
     20      -4.6616      1.00000
     21      -4.3998      1.00000
     22      -4.3162      1.00000
     23      -4.2763      1.00000
     24      -4.2146      1.00000
     25      -4.1862      1.00000
     26      -4.1786      1.00000
     27      -3.8419      1.00000
     28      -3.7604      1.00000
     29      -3.6406      1.00000
     30      -3.5881      1.00000
     31      -3.4091      1.00000
     32      -3.3131      1.00000
     33      -3.2377      1.00000
     34      -3.1228      1.00000
     35      -3.0932      1.00000
     36      -3.0698      1.00000
     37      -2.9983      1.00000
     38      -2.9001      1.00000
     39      -2.8575      1.00000
     40      -2.7419      1.00000
     41      -2.6077      1.00000
     42      -2.5542      1.00000
     43      -2.4795      1.00000
     44      -2.3223      1.00000
     45      -2.2315      1.00000
     46      -2.1691      1.00000
     47      -2.1000      1.00000
     48      -2.0232      1.00000
     49      -1.8933      1.00000
     50      -1.7898      1.00000
     51      -1.7422      1.00000
     52      -1.6538      1.00000
     53      -1.6239      1.00000
     54      -1.5487      1.00000
     55      -1.2534      1.00000
     56      -1.1053      1.00000
     57      -1.0828      1.00000
     58      -0.9175      1.00000
     59      -0.7357      1.00000
     60      -0.6478      1.00000
     61      -0.5876      1.00000
     62      -0.3433      1.00000
     63      -0.2972      1.00000
     64      -0.1387      0.99999
     65       0.0482      0.13992
     66       0.1842      0.00000
     67       0.3894      0.00000
     68       0.9905      0.00000
     69       1.7493      0.00000
     70       1.9527      0.00000
     71       2.0430      0.00000
     72       2.2526      0.00000
     73       3.1914      0.00000
     74       3.5019      0.00000
     75       4.6137      0.00000
     76       4.8048      0.00000
     77       5.2683      0.00000
     78       5.4830      0.00000
     79       6.7345      0.00000
     80       6.8951      0.00000
     81       7.3893      0.00000
     82       7.4657      0.00000
     83       7.5853      0.00000
     84       7.6382      0.00000
     85       7.8559      0.00000
     86       7.8643      0.00000
     87       7.9322      0.00000
     88       8.3722      0.00000
     89       8.3954      0.00000
     90       8.4862      0.00000
     91       9.5831      0.00000
     92       9.6460      0.00000
     93       9.6964      0.00000
     94       9.7182      0.00000
     95       9.7245      0.00000
     96       9.8250      0.00000
     97      10.1140      0.00000
     98      10.2430      0.00000
     99      10.5865      0.00000
    100      10.7727      0.00000
    101      10.9985      0.00000
    102      11.0606      0.00000
    103      11.5758      0.00000
    104      11.8057      0.00000
    105      11.9451      0.00000
    106      12.1335      0.00000
    107      12.5160      0.00000
    108      12.6031      0.00000
    109      12.7479      0.00000
    110      12.7734      0.00000
    111      12.9154      0.00000
    112      12.9793      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6835      1.00000
      2      -7.8058      1.00000
      3      -7.4036      1.00000
      4      -6.9825      1.00000
      5      -6.5147      1.00000
      6      -6.3374      1.00000
      7      -6.0765      1.00000
      8      -5.8810      1.00000
      9      -5.7320      1.00000
     10      -5.6203      1.00000
     11      -5.5828      1.00000
     12      -5.4630      1.00000
     13      -5.3557      1.00000
     14      -5.1143      1.00000
     15      -5.0896      1.00000
     16      -5.0634      1.00000
     17      -4.9549      1.00000
     18      -4.7462      1.00000
     19      -4.7323      1.00000
     20      -4.6616      1.00000
     21      -4.3998      1.00000
     22      -4.3162      1.00000
     23      -4.2763      1.00000
     24      -4.2146      1.00000
     25      -4.1862      1.00000
     26      -4.1786      1.00000
     27      -3.8419      1.00000
     28      -3.7604      1.00000
     29      -3.6406      1.00000
     30      -3.5881      1.00000
     31      -3.4091      1.00000
     32      -3.3131      1.00000
     33      -3.2377      1.00000
     34      -3.1228      1.00000
     35      -3.0932      1.00000
     36      -3.0698      1.00000
     37      -2.9983      1.00000
     38      -2.9001      1.00000
     39      -2.8575      1.00000
     40      -2.7419      1.00000
     41      -2.6078      1.00000
     42      -2.5542      1.00000
     43      -2.4795      1.00000
     44      -2.3223      1.00000
     45      -2.2315      1.00000
     46      -2.1691      1.00000
     47      -2.1000      1.00000
     48      -2.0232      1.00000
     49      -1.8933      1.00000
     50      -1.7898      1.00000
     51      -1.7422      1.00000
     52      -1.6538      1.00000
     53      -1.6239      1.00000
     54      -1.5487      1.00000
     55      -1.2534      1.00000
     56      -1.1053      1.00000
     57      -1.0828      1.00000
     58      -0.9175      1.00000
     59      -0.7357      1.00000
     60      -0.6478      1.00000
     61      -0.5876      1.00000
     62      -0.3433      1.00000
     63      -0.2972      1.00000
     64      -0.1387      0.99999
     65       0.0482      0.13992
     66       0.1842      0.00000
     67       0.3894      0.00000
     68       0.9905      0.00000
     69       1.7493      0.00000
     70       1.9527      0.00000
     71       2.0430      0.00000
     72       2.2526      0.00000
     73       3.1914      0.00000
     74       3.5019      0.00000
     75       4.6137      0.00000
     76       4.8048      0.00000
     77       5.2683      0.00000
     78       5.4830      0.00000
     79       6.7345      0.00000
     80       6.8951      0.00000
     81       7.3893      0.00000
     82       7.4657      0.00000
     83       7.5853      0.00000
     84       7.6382      0.00000
     85       7.8559      0.00000
     86       7.8643      0.00000
     87       7.9322      0.00000
     88       8.3722      0.00000
     89       8.3954      0.00000
     90       8.4862      0.00000
     91       9.5831      0.00000
     92       9.6460      0.00000
     93       9.6964      0.00000
     94       9.7182      0.00000
     95       9.7245      0.00000
     96       9.8250      0.00000
     97      10.1140      0.00000
     98      10.2430      0.00000
     99      10.5865      0.00000
    100      10.7727      0.00000
    101      10.9985      0.00000
    102      11.0606      0.00000
    103      11.5758      0.00000
    104      11.8057      0.00000
    105      11.9451      0.00000
    106      12.1334      0.00000
    107      12.5160      0.00000
    108      12.6031      0.00000
    109      12.7479      0.00000
    110      12.7734      0.00000
    111      12.9154      0.00000
    112      12.9793      0.00000
 Fermi energy:         0.0099817234

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.7235      1.00000
      2      -9.2180      1.00000
      3      -7.7114      1.00000
      4      -7.2168      1.00000
      5      -7.1422      1.00000
      6      -7.1422      1.00000
      7      -6.8062      1.00000
      8      -6.6067      1.00000
      9      -6.6067      1.00000
     10      -6.5707      1.00000
     11      -6.2239      1.00000
     12      -6.2239      1.00000
     13      -6.2045      1.00000
     14      -5.8632      1.00000
     15      -5.8632      1.00000
     16      -5.8220      1.00000
     17      -5.4746      1.00000
     18      -5.4746      1.00000
     19      -4.5041      1.00000
     20      -4.2811      1.00000
     21      -4.1738      1.00000
     22      -4.1738      1.00000
     23      -3.9607      1.00000
     24      -3.9607      1.00000
     25      -3.9069      1.00000
     26      -3.6107      1.00000
     27      -3.6107      1.00000
     28      -3.3231      1.00000
     29      -3.2942      1.00000
     30      -3.2942      1.00000
     31      -3.2018      1.00000
     32      -3.2018      1.00000
     33      -2.9171      1.00000
     34      -2.8253      1.00000
     35      -2.8253      1.00000
     36      -2.7842      1.00000
     37      -2.4645      1.00000
     38      -2.4645      1.00000
     39      -2.3305      1.00000
     40      -1.7111      1.00000
     41      -1.5521      1.00000
     42      -1.5521      1.00000
     43      -1.3933      1.00000
     44      -1.3933      1.00000
     45      -1.1808      1.00000
     46      -1.1808      1.00000
     47      -1.0031      1.00000
     48      -0.7095      1.00000
     49      -0.7095      1.00000
     50      -0.5314      1.00000
     51      -0.4402      1.00000
     52      -0.4402      1.00000
     53      -0.4332      1.00000
     54      -0.2123      1.00000
     55      -0.2123      1.00000
     56      -0.1737      1.00000
     57      -0.0705      0.98858
     58      -0.0705      0.98858
     59      -0.0381      0.91325
     60       0.1202      0.00091
     61       0.1202      0.00091
     62       0.1525      0.00003
     63       0.3348      0.00000
     64       0.3348      0.00000
     65       0.3770      0.00000
     66       0.4225      0.00000
     67       0.4225      0.00000
     68       0.8620      0.00000
     69       1.3119      0.00000
     70       1.3119      0.00000
     71       1.6872      0.00000
     72       2.6001      0.00000
     73       2.6001      0.00000
     74       2.7529      0.00000
     75       2.7948      0.00000
     76       2.7948      0.00000
     77       4.2740      0.00000
     78       5.4584      0.00000
     79       5.8469      0.00000
     80       5.9507      0.00000
     81       5.9507      0.00000
     82       6.0442      0.00000
     83       6.3212      0.00000
     84       6.3212      0.00000
     85       6.5657      0.00000
     86       6.8292      0.00000
     87       7.3644      0.00000
     88       7.7142      0.00000
     89       7.7142      0.00000
     90       8.2889      0.00000
     91       8.6705      0.00000
     92       9.4686      0.00000
     93       9.7230      0.00000
     94       9.7230      0.00000
     95      10.6457      0.00000
     96      10.6457      0.00000
     97      10.8499      0.00000
     98      11.0905      0.00000
     99      11.0905      0.00000
    100      11.1210      0.00000
    101      11.2061      0.00000
    102      11.2061      0.00000
    103      11.2651      0.00000
    104      11.6080      0.00000
    105      12.0657      0.00000
    106      12.2264      0.00000
    107      12.2264      0.00000
    108      12.3015      0.00000
    109      12.5753      0.00000
    110      12.5754      0.00000
    111      12.6603      0.00000
    112      12.7737      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.6917      1.00000
      2      -7.8036      1.00000
      3      -7.3906      1.00000
      4      -6.9706      1.00000
      5      -6.5210      1.00000
      6      -6.3373      1.00000
      7      -6.0667      1.00000
      8      -5.8564      1.00000
      9      -5.6971      1.00000
     10      -5.6044      1.00000
     11      -5.5575      1.00000
     12      -5.4467      1.00000
     13      -5.3310      1.00000
     14      -5.0625      1.00000
     15      -5.0435      1.00000
     16      -4.9875      1.00000
     17      -4.9354      1.00000
     18      -4.7314      1.00000
     19      -4.7144      1.00000
     20      -4.6486      1.00000
     21      -4.3793      1.00000
     22      -4.2620      1.00000
     23      -4.2251      1.00000
     24      -4.1872      1.00000
     25      -4.1648      1.00000
     26      -4.1447      1.00000
     27      -3.8145      1.00000
     28      -3.7390      1.00000
     29      -3.6423      1.00000
     30      -3.5731      1.00000
     31      -3.3880      1.00000
     32      -3.3024      1.00000
     33      -3.2285      1.00000
     34      -3.1185      1.00000
     35      -3.0723      1.00000
     36      -3.0513      1.00000
     37      -2.9878      1.00000
     38      -2.8810      1.00000
     39      -2.8410      1.00000
     40      -2.7276      1.00000
     41      -2.5643      1.00000
     42      -2.5135      1.00000
     43      -2.4651      1.00000
     44      -2.2691      1.00000
     45      -2.1381      1.00000
     46      -2.1326      1.00000
     47      -2.0761      1.00000
     48      -1.9965      1.00000
     49      -1.8683      1.00000
     50      -1.7751      1.00000
     51      -1.7207      1.00000
     52      -1.6435      1.00000
     53      -1.5980      1.00000
     54      -1.5332      1.00000
     55      -1.2185      1.00000
     56      -1.0737      1.00000
     57      -1.0492      1.00000
     58      -0.8930      1.00000
     59      -0.7095      1.00000
     60      -0.6240      1.00000
     61      -0.5614      1.00000
     62      -0.3162      1.00000
     63      -0.2765      1.00000
     64      -0.1069      0.99952
     65       0.0996      0.00561
     66       0.2481      0.00000
     67       0.3892      0.00000
     68       0.9923      0.00000
     69       1.7703      0.00000
     70       1.9609      0.00000
     71       2.0887      0.00000
     72       2.2941      0.00000
     73       3.1969      0.00000
     74       3.5120      0.00000
     75       4.6217      0.00000
     76       4.8164      0.00000
     77       5.2827      0.00000
     78       5.4918      0.00000
     79       6.7426      0.00000
     80       6.9060      0.00000
     81       7.4127      0.00000
     82       7.4883      0.00000
     83       7.5965      0.00000
     84       7.6454      0.00000
     85       7.8771      0.00000
     86       7.9047      0.00000
     87       7.9791      0.00000
     88       8.3848      0.00000
     89       8.3982      0.00000
     90       8.4991      0.00000
     91       9.5923      0.00000
     92       9.6628      0.00000
     93       9.7190      0.00000
     94       9.7239      0.00000
     95       9.7420      0.00000
     96       9.8460      0.00000
     97      10.1312      0.00000
     98      10.2556      0.00000
     99      10.5925      0.00000
    100      10.7788      0.00000
    101      11.0496      0.00000
    102      11.1093      0.00000
    103      11.5867      0.00000
    104      11.8165      0.00000
    105      11.9635      0.00000
    106      12.1541      0.00000
    107      12.5290      0.00000
    108      12.6232      0.00000
    109      12.7704      0.00000
    110      12.7957      0.00000
    111      12.9378      0.00000
    112      12.9926      0.00000

 k-point     3 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6917      1.00000
      2      -7.8036      1.00000
      3      -7.3906      1.00000
      4      -6.9706      1.00000
      5      -6.5210      1.00000
      6      -6.3373      1.00000
      7      -6.0667      1.00000
      8      -5.8564      1.00000
      9      -5.6971      1.00000
     10      -5.6044      1.00000
     11      -5.5575      1.00000
     12      -5.4467      1.00000
     13      -5.3310      1.00000
     14      -5.0625      1.00000
     15      -5.0435      1.00000
     16      -4.9875      1.00000
     17      -4.9354      1.00000
     18      -4.7314      1.00000
     19      -4.7144      1.00000
     20      -4.6486      1.00000
     21      -4.3793      1.00000
     22      -4.2620      1.00000
     23      -4.2251      1.00000
     24      -4.1872      1.00000
     25      -4.1648      1.00000
     26      -4.1447      1.00000
     27      -3.8145      1.00000
     28      -3.7390      1.00000
     29      -3.6423      1.00000
     30      -3.5731      1.00000
     31      -3.3880      1.00000
     32      -3.3024      1.00000
     33      -3.2285      1.00000
     34      -3.1185      1.00000
     35      -3.0723      1.00000
     36      -3.0513      1.00000
     37      -2.9878      1.00000
     38      -2.8810      1.00000
     39      -2.8410      1.00000
     40      -2.7276      1.00000
     41      -2.5643      1.00000
     42      -2.5135      1.00000
     43      -2.4651      1.00000
     44      -2.2691      1.00000
     45      -2.1381      1.00000
     46      -2.1326      1.00000
     47      -2.0761      1.00000
     48      -1.9965      1.00000
     49      -1.8683      1.00000
     50      -1.7751      1.00000
     51      -1.7207      1.00000
     52      -1.6435      1.00000
     53      -1.5980      1.00000
     54      -1.5332      1.00000
     55      -1.2185      1.00000
     56      -1.0737      1.00000
     57      -1.0492      1.00000
     58      -0.8930      1.00000
     59      -0.7095      1.00000
     60      -0.6240      1.00000
     61      -0.5614      1.00000
     62      -0.3162      1.00000
     63      -0.2765      1.00000
     64      -0.1069      0.99952
     65       0.0996      0.00561
     66       0.2481      0.00000
     67       0.3892      0.00000
     68       0.9923      0.00000
     69       1.7703      0.00000
     70       1.9609      0.00000
     71       2.0887      0.00000
     72       2.2941      0.00000
     73       3.1969      0.00000
     74       3.5120      0.00000
     75       4.6217      0.00000
     76       4.8164      0.00000
     77       5.2827      0.00000
     78       5.4918      0.00000
     79       6.7426      0.00000
     80       6.9060      0.00000
     81       7.4127      0.00000
     82       7.4883      0.00000
     83       7.5965      0.00000
     84       7.6454      0.00000
     85       7.8771      0.00000
     86       7.9047      0.00000
     87       7.9791      0.00000
     88       8.3848      0.00000
     89       8.3982      0.00000
     90       8.4991      0.00000
     91       9.5923      0.00000
     92       9.6628      0.00000
     93       9.7190      0.00000
     94       9.7239      0.00000
     95       9.7420      0.00000
     96       9.8460      0.00000
     97      10.1312      0.00000
     98      10.2556      0.00000
     99      10.5925      0.00000
    100      10.7788      0.00000
    101      11.0496      0.00000
    102      11.1093      0.00000
    103      11.5867      0.00000
    104      11.8165      0.00000
    105      11.9635      0.00000
    106      12.1541      0.00000
    107      12.5290      0.00000
    108      12.6232      0.00000
    109      12.7704      0.00000
    110      12.7957      0.00000
    111      12.9378      0.00000
    112      12.9926      0.00000

 k-point     4 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.6917      1.00000
      2      -7.8036      1.00000
      3      -7.3906      1.00000
      4      -6.9706      1.00000
      5      -6.5210      1.00000
      6      -6.3373      1.00000
      7      -6.0667      1.00000
      8      -5.8564      1.00000
      9      -5.6971      1.00000
     10      -5.6044      1.00000
     11      -5.5575      1.00000
     12      -5.4467      1.00000
     13      -5.3310      1.00000
     14      -5.0625      1.00000
     15      -5.0435      1.00000
     16      -4.9875      1.00000
     17      -4.9354      1.00000
     18      -4.7314      1.00000
     19      -4.7144      1.00000
     20      -4.6486      1.00000
     21      -4.3793      1.00000
     22      -4.2620      1.00000
     23      -4.2251      1.00000
     24      -4.1872      1.00000
     25      -4.1648      1.00000
     26      -4.1447      1.00000
     27      -3.8145      1.00000
     28      -3.7390      1.00000
     29      -3.6423      1.00000
     30      -3.5731      1.00000
     31      -3.3880      1.00000
     32      -3.3024      1.00000
     33      -3.2285      1.00000
     34      -3.1185      1.00000
     35      -3.0723      1.00000
     36      -3.0513      1.00000
     37      -2.9878      1.00000
     38      -2.8810      1.00000
     39      -2.8410      1.00000
     40      -2.7276      1.00000
     41      -2.5643      1.00000
     42      -2.5135      1.00000
     43      -2.4651      1.00000
     44      -2.2691      1.00000
     45      -2.1381      1.00000
     46      -2.1326      1.00000
     47      -2.0761      1.00000
     48      -1.9965      1.00000
     49      -1.8683      1.00000
     50      -1.7751      1.00000
     51      -1.7207      1.00000
     52      -1.6435      1.00000
     53      -1.5980      1.00000
     54      -1.5332      1.00000
     55      -1.2185      1.00000
     56      -1.0737      1.00000
     57      -1.0492      1.00000
     58      -0.8930      1.00000
     59      -0.7095      1.00000
     60      -0.6240      1.00000
     61      -0.5614      1.00000
     62      -0.3162      1.00000
     63      -0.2765      1.00000
     64      -0.1069      0.99952
     65       0.0996      0.00561
     66       0.2481      0.00000
     67       0.3892      0.00000
     68       0.9923      0.00000
     69       1.7703      0.00000
     70       1.9609      0.00000
     71       2.0887      0.00000
     72       2.2941      0.00000
     73       3.1969      0.00000
     74       3.5120      0.00000
     75       4.6217      0.00000
     76       4.8164      0.00000
     77       5.2827      0.00000
     78       5.4918      0.00000
     79       6.7426      0.00000
     80       6.9060      0.00000
     81       7.4127      0.00000
     82       7.4883      0.00000
     83       7.5965      0.00000
     84       7.6454      0.00000
     85       7.8771      0.00000
     86       7.9047      0.00000
     87       7.9791      0.00000
     88       8.3848      0.00000
     89       8.3982      0.00000
     90       8.4991      0.00000
     91       9.5923      0.00000
     92       9.6628      0.00000
     93       9.7190      0.00000
     94       9.7239      0.00000
     95       9.7420      0.00000
     96       9.8460      0.00000
     97      10.1312      0.00000
     98      10.2556      0.00000
     99      10.5925      0.00000
    100      10.7788      0.00000
    101      11.0496      0.00000
    102      11.1093      0.00000
    103      11.5867      0.00000
    104      11.8165      0.00000
    105      11.9635      0.00000
    106      12.1541      0.00000
    107      12.5290      0.00000
    108      12.6232      0.00000
    109      12.7704      0.00000
    110      12.7957      0.00000
    111      12.9378      0.00000
    112      12.9926      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  -6.524  -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  -0.010   0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.696  -0.000  -0.010  -0.000
 -6.793  -0.000  -0.000  -0.010  -0.000  -6.874  -0.000  -0.000
 -0.000  -6.625  -0.000   0.000  -0.010  -0.000  -6.711  -0.000
 -0.000  -0.000  -6.608  -0.000  -0.000  -0.000  -0.000  -6.694
 -0.010   0.000  -0.000  -6.625  -0.000  -0.009   0.000  -0.000
 -0.000  -0.010  -0.000  -0.000  -6.793  -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
 -6.692  -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  -6.503  -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  -6.692  -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  -6.708   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  -0.056
 -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  -1.691   0.000   0.000   0.053   0.000   0.000  -0.000   0.000   0.000  -0.064  -0.000
 -0.000   4.583   0.000  -0.000  -0.254   0.000  -2.654  -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  -2.879   0.000  -0.000   1.027  -0.175   0.000  -0.353   0.000  -0.000
 -0.254  -0.000  -0.000   4.583  -0.000   0.067   0.000   0.000  -2.654   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   0.053  -0.000   0.000  -1.691   0.000  -0.000  -0.064   0.000   0.000   0.003
 -1.691   0.000  -0.000   0.067   0.000   2.443  -0.000  -0.000   0.078  -0.000   0.000  -0.000  -0.000  -0.000   0.060   0.000
  0.000  -2.654  -0.000   0.000   0.053  -0.000   2.605  -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  -0.825   0.085  -0.000   0.400  -0.000   0.000
  0.053   0.000   0.000  -2.654   0.000   0.078  -0.000  -0.000   2.605  -0.000  -0.000   0.000  -0.000  -0.000   0.271   0.000
  0.000   0.067  -0.000   0.000  -1.691  -0.000   0.078   0.000  -0.000   2.443  -0.000   0.000   0.060  -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   2.402  -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   0.060  -0.000   0.000   0.255   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   0.060  -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   0.018   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   0.048   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)        -0.113        -0.046
    CHARGE:  cpu time      0.4055: real time      0.4056
    FORLOC:  cpu time      0.0111: real time      0.0111
    FORNL :  cpu time      2.7524: real time      2.7529
    STRESS:  cpu time      4.3588: real time      4.3594
    FORCOR:  cpu time      0.0624: real time      0.0624
    FORHAR:  cpu time      0.0106: real time      0.0106
    MIXING:  cpu time      0.1389: real time      0.1389
    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   36983.71217 36983.71216-43852.89440    -0.00003     0.00006     0.00000
  Hartree 38906.64635 38906.64634-38265.00814    -0.00001     0.00002     0.00000
  E(xc)    -560.28351  -560.28351  -566.23683     0.00000     0.00000     0.00000
  Local  -78107.09251-78107.09243 79780.99190    -0.00002    -0.00007    -0.00000
  n-local    30.42341    30.42341    33.33454     0.00000    -0.00000    -0.00000
  augment   623.89096   623.89090   663.70615     0.00004    -0.00000    -0.00000
  Kinetic  1841.24847  1841.24845  1947.53288     0.00001    -0.00001    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.02870   -13.02870     9.85207    -0.00001    -0.00000    -0.00000
  in kB     -38.20900   -38.20899    28.89296    -0.00002    -0.00000    -0.00000
  external pressure =      -15.84 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
 -----------------------------------------------------------------------------------------------
   0.108E-04 0.230E-04 0.188E+04   0.877E-07 -.264E-06 -.188E+04   0.184E-06 0.460E-06 -.132E+01   -.111E-04 -.229E-04 0.335E-03
   -.105E-04 -.128E+00 0.188E+04   -.783E-07 0.139E+00 -.188E+04   -.245E-06 -.101E-01 -.119E+01   0.109E-04 0.675E-05 0.304E-03
   -.111E+00 0.642E-01 0.188E+04   0.120E+00 -.694E-01 -.188E+04   -.876E-02 0.506E-02 -.119E+01   0.255E-04 0.142E-04 0.318E-03
   0.111E+00 0.642E-01 0.188E+04   -.120E+00 -.694E-01 -.188E+04   0.876E-02 0.506E-02 -.119E+01   -.255E-04 0.155E-05 0.331E-03
   -.114E+01 0.660E+00 0.116E+03   0.119E+01 -.688E+00 -.116E+03   -.764E-01 0.441E-01 0.114E+01   0.124E-04 0.896E-06 0.489E-03
   0.114E+01 0.660E+00 0.116E+03   -.119E+01 -.688E+00 -.116E+03   0.764E-01 0.441E-01 0.114E+01   -.124E-04 0.133E-05 0.488E-03
   -.282E-05 -.122E-04 0.127E+03   0.253E-05 0.205E-04 -.125E+03   -.215E-07 0.179E-06 0.296E+00   0.319E-06 -.845E-05 0.510E-03
   0.156E-05 -.132E+01 0.116E+03   -.131E-05 0.138E+01 -.116E+03   -.933E-07 -.882E-01 0.114E+01   -.371E-06 0.608E-05 0.482E-03
   0.622E+02 0.359E+02 -.162E+04   -.644E+02 -.372E+02 0.162E+04   0.207E+01 0.120E+01 0.353E+00   0.148E-04 -.589E-05 0.199E-03
   -.622E+02 0.359E+02 -.162E+04   0.644E+02 -.372E+02 0.162E+04   -.207E+01 0.120E+01 0.353E+00   -.150E-04 -.167E-04 0.209E-03
   0.907E-06 -.718E+02 -.162E+04   0.728E-05 0.743E+02 0.162E+04   0.915E-06 -.239E+01 0.353E+00   -.945E-05 0.212E-05 0.222E-03
   -.460E-05 0.223E-04 -.166E+04   -.473E-05 -.422E-04 0.166E+04   -.622E-06 -.115E-05 0.923E+00   0.983E-05 0.207E-04 0.190E-03
   -.368E-06 -.580E-04 -.145E+04   -.216E-05 0.634E-04 0.148E+04   -.371E-06 -.903E-05 -.321E+02   0.241E-05 0.559E-05 0.355E-04
 -----------------------------------------------------------------------------------------------
   -.458E-05 0.651E-05 0.312E+02   -.266E-13 -.244E-13 0.227E-12   0.849E-06 -.126E-04 -.312E+02   0.239E-05 0.526E-05 0.411E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.38593      0.80017      8.00000         0.000000      0.000000     -1.046322
      4.15779      0.80017      8.00000         0.000000      0.000355     -1.093583
      2.77186      3.20067      8.00000         0.000308     -0.000177     -1.093581
      5.54372      3.20067      8.00000        -0.000308     -0.000177     -1.093581
      5.54372      1.60033     10.26321        -0.029036      0.016764      0.862200
      2.77186      1.60033     10.26321         0.029036      0.016764      0.862200
      6.92965      4.00083     10.26321         0.000000      0.000000      1.725178
      4.15779      4.00083     10.26321        -0.000000     -0.033528      0.862199
      8.25407      4.76549     12.67384        -0.072968     -0.042127     -0.051018
      5.60522      4.76549     12.67384         0.072968     -0.042127     -0.051018
      6.92965      2.47152     12.67384        -0.000000      0.084252     -0.051016
      4.15779      2.40050     12.63223        -0.000000     -0.000000     -0.012705
      1.38593      0.80017     13.82474        -0.000000      0.000002      0.181047
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.000264


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -76.06595928 eV

  energy  without entropy=      -76.05215255  energy(sigma->0) =      -76.05905591
 d Force = 0.2054222E-03[-0.543E-02, 0.584E-02]  d Energy = 0.2753680E-03-0.699E-04
 d Force =-0.4442852E+02[-0.444E+02,-0.444E+02]  d Ewald  =-0.4442953E+02 0.101E-02
 


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


    POTLOK:  cpu time      2.9735: real time      2.9742


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


 Finite differences progress:
  Degree of freedom:   3/  3
  Displacement:        2/  2
  Total:               6/  6
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
              13X         13Y         13Z 
 13X    -7.851351    0.001702    0.003164
 13Y    -0.005639   -7.871643    0.010165
 13Z     0.000007    0.000058  -12.526325
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =   13.832564 THz    86.912562 2PiTHz  461.404663 cm-1    57.206862 meV
             X         Y         Z           dx          dy          dz
      1.385929  0.800167  8.000000            0           0           0  
      4.157788  0.800167  8.000000            0           0           0  
      2.771859  3.200667  8.000000            0           0           0  
      5.543717  3.200667  8.000000            0           0           0  
      5.543717  1.600333 10.263213            0           0           0  
      2.771859  1.600333 10.263213            0           0           0  
      6.929646  4.000833 10.263213            0           0           0  
      4.157788  4.000833 10.263213            0           0           0  
      8.254068  4.765489 12.673838            0           0           0  
      5.605224  4.765488 12.673838            0           0           0  
      6.929646  2.471523 12.673838            0           0           0  
      4.157788  2.400500 12.632234            0           0           0  
      1.385929  0.800167 13.839745    -0.000340   -0.001098    0.999999  
 
   2 f  =   10.965501 THz    68.898276 2PiTHz  365.769747 cm-1    45.349648 meV
             X         Y         Z           dx          dy          dz
      1.385929  0.800167  8.000000            0           0           0  
      4.157788  0.800167  8.000000            0           0           0  
      2.771859  3.200667  8.000000            0           0           0  
      5.543717  3.200667  8.000000            0           0           0  
      5.543717  1.600333 10.263213            0           0           0  
      2.771859  1.600333 10.263213            0           0           0  
      6.929646  4.000833 10.263213            0           0           0  
      4.157788  4.000833 10.263213            0           0           0  
      8.254068  4.765489 12.673838            0           0           0  
      5.605224  4.765488 12.673838            0           0           0  
      6.929646  2.471523 12.673838            0           0           0  
      4.157788  2.400500 12.632234            0           0           0  
      1.385929  0.800167 13.839745     0.095603    0.995419    0.001126  
 
   3 f  =   10.951099 THz    68.807782 2PiTHz  365.289331 cm-1    45.290084 meV
             X         Y         Z           dx          dy          dz
      1.385929  0.800167  8.000000            0           0           0  
      4.157788  0.800167  8.000000            0           0           0  
      2.771859  3.200667  8.000000            0           0           0  
      5.543717  3.200667  8.000000            0           0           0  
      5.543717  1.600333 10.263213            0           0           0  
      2.771859  1.600333 10.263213            0           0           0  
      6.929646  4.000833 10.263213            0           0           0  
      4.157788  4.000833 10.263213            0           0           0  
      8.254068  4.765489 12.673838            0           0           0  
      5.605224  4.765488 12.673838            0           0           0  
      6.929646  2.471523 12.673838            0           0           0  
      4.157788  2.400500 12.632234            0           0           0  
      1.385929  0.800167 13.839745     0.995419   -0.095604    0.000233  
 
 Finite differences POTIM=   1.4999999999999999E-002
     LOOP+:  cpu time    127.7190: real time    127.7568
 vacuum level on the upper side and lower side of the slab         5.675         5.736
    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):      705.412
                            User time (sec):      699.422
                          System time (sec):        5.990
                         Elapsed time (sec):      705.674
  
                   Maximum memory used (kb):     2078308.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2749189
                          Major page faults:            0
                 Voluntary context switches:        20574
